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Applications
There are more than 800 papers citing the programs of XMVB suite, including many fields of chemistry and physics.

Papers with XMVB program

1. Zheng, P.;  Ji, C.;  Ying, F.;  Su, P.; Wu, W., A Valence-Bond-Based Multiconfigurational Density Functional Theory: The lambda-DFVB Method Revisited. Molecules 2021, 26 (3).

2. Zhang, Y.;  Wang, W.;  Lasorne, B.;  Su, P.; Wu, W., Diabatization around Conical Intersections with a New Phase-Corrected Valence-Bond-Based Compression Approach. Journal of Physical Chemistry Letters 2021, 12 (7), 1885-1892.

3. Thomas, A.;  Ji, C.;  Siddlingeshwar, B.;  Manohar, P. U.;  Ying, F.; Wu, W., Revealing the biradicaloid nature inherited in the derivatives of thieno 3,4-c 1,2,5 thiadiazole: a computational study. Physical Chemistry Chemical Physics 2021, 23 (2), 1050-1061.

4. Sumita, M.; Yoshikawa, N., Augmented Lagrangian method for spin-coupled wave function. International Journal of Quantum Chemistry 2021.

5. Shaik, S.;  Danovich, D.; Hiberty, P. C., Valence Bond Theory-Its Birth, Struggles with Molecular Orbital Theory, Its Present State and Future Prospects. Molecules 2021, 26 (6).

6. Lin, X.; Mo, Y., Resonance-Assisted but Antielectrostatic Intramolecular Au center dot center dot center dot H-O Hydrogen Bonding in Gold(I) Complexes: A Computational Verification. Inorganic Chemistry 2021, 60 (1), 460-467.

7. Hiberty, P. C.;  Danovich, D.; Shaik, S., A Conversation on New Types of Chemical Bonds. Israel Journal of Chemistry 2021.

8. Dunning, T. H., Jr.;  Xu, L. T.;  Cooper, D. L.; Karadakov, P. B., Spin-Coupled Generalized Valence Bond Theory: New Perspectives on the Electronic Structure of Molecules and Chemical Bonds. Journal of Physical Chemistry A 2021, 125 (10), 2021-2050.

9. Braida, B.;  Chen, Z.;  Wu, W.; Hiberty, P. C., Valence Bond Alternative Yielding Compact and Accurate Wave Functions for Challenging Excited States. Application to Ozone and Sulfur Dioxide. Journal of Chemical Theory and Computation 2021, 17 (1), 330-343.

10. Zhang, Y.;  Su, P.;  Lasorne, B.;  Braida, B.; Wu, W., A Novel Valence-Bond-Based Automatic Diabatization Method by Compression. Journal of Physical Chemistry Letters 2020, 11 (13), 5295-5301.

11. Stuyver, T.; Shaik, S., Unifying Conceptual Density Functional and Valence Bond Theory: The Hardness-Softness Conundrum Associated with Protonation Reactions and Uncovering Complementary Reactivity Modes. Journal of the American Chemical Society 2020, 142 (47), 20002-20013.

12. Stuyver, T.;  De Proft, F.;  Geerlings, P.; Shaik, S., How Do Local Reactivity Descriptors Shape the Potential Energy Surface Associated with Chemical Reactions? The Valence Bond Delocalization Perspective. Journal of the American Chemical Society 2020, 142 (22), 10102-10113.

13. Shaik, S., Stories of My Journeys Through Valence Bond Theory, DFT, MD and their Applications to Complex Objects. Israel Journal of Chemistry 2020.

14. Reuter, L.; Luechow, A., On the connection between probability density analysis, QTAIM, and VB theory. Physical Chemistry Chemical Physics 2020, 22 (44), 25892-25903.

15. Oliva-Enrich, J. M.;  Alcoba, D. R.;  Ona, O. B.;  Lain, L.;  Torre, A.;  Jiao, Y.;  Ma, B.;  Chen, Z.; Wu, W., Electronic and structural relations between solid CaB6 and the molecular dianion B6H6(2-): A computational study. Solid State Sciences 2020, 102.

16. Joy, J.;  Danovich, D.;  Kaupp, M.; Shaik, S., Covalent vs Charge-Shift Nature of the Metal-Metal Bond in Transition Metal Complexes: A Unified Understanding. Journal of the American Chemical Society 2020, 142 (28), 12277-12287.

17. Fu, Z.;  Yang, L.;  Sun, D.;  Qu, Z.;  Zhao, Y.;  Gao, J.; Wang, Y., Coupled electron and proton transfer in the piperidine drug metabolism pathway by the active species of cytochromes P450. Dalton Transactions 2020, 49 (32), 11099-11107.

18. Chinaroj, S.; Iwamoto, T., Switchable dual bonding nature in silabicyclo 1.1.0 butanes that exhibit bond stretch isomerism. Journal of Physical Organic Chemistry 2020, 33 (2).

19. Chen, Z.; Wu, W., Ab initio valence bond theory: A brief history, recent developments, and near future. Journal of Chemical Physics 2020, 153 (9).

20. Anderson, M. E.;  Braida, B.;  Hiberty, P. C.; Cundari, T. R., Revealing a Decisive Role for Secondary Coordination Sphere Nucleophiles on Methane Activation. Journal of the American Chemical Society 2020, 142 (6), 3125-3131.

21. Zhou, C.;  Zeng, C.;  Ma, B.;  Ying, F.;  Chen, Z.; Wu, W., Novel implementation of seniority number truncated valence bond methods with applications to H-22 chain. Journal of Chemical Physics 2019, 151 (19).

22. Zhang, X.; Harvey, J. N., EVB and polarizable MM study of energy relaxation in fluorine-acetonitrile reactions. Physical Chemistry Chemical Physics 2019, 21 (26), 14331-14340.

23. Zhang, H.;  Zhou, C.;  Mo, Y.; Wu, W., Performance of the VBSCF method for pericyclic and pi bond shift reactions. Journal of Computational Chemistry 2019, 40 (10), 1123-1129.

24. Zhang, C.;  Wang, Z.;  Song, J.;  Li, C.; Mo, Y., Bonding and Diels-Alder reactions of substituted 2-borabicyclo(1.1.0)but-1(3)-enes: a theoretical study. Theoretical Chemistry Accounts 2019, 138 (9).

25. Ying, F.;  Zhou, C.;  Zheng, P.;  Luan, J.;  Su, P.; Wu, W., lambda-Density Functional Valence Bond: A Valence Bond-Based Multiconfigurational Density Functional Theory With a Single Variable Hybrid Parameter. Frontiers in Chemistry 2019, 7.

26. Wang, C.;  Danovich, D.;  Chen, H.; Shaik, S., Oriented External Electric Fields: Tweezers and Catalysts for Reactivity in Halogen-Bond Complexes. Journal of the American Chemical Society 2019, 141 (17), 7122-7136.

27. Stuyver, T.;  Danovich, D.; Shaik, S., Insights into the Trends in the Acidity Strength of Organic and Inorganic Compounds: A Valence-Bond Perspective. Journal of Physical Chemistry A 2019, 123 (9), 1851-1860.

28. Stuyver, T.;  Danovich, D.; Shaik, S., Captodative Substitution Enhances the Diradical Character of Compounds, Reduces Aromaticity, and Controls Single-Molecule Conductivity Patterns: A Valence Bond Study. Journal of Physical Chemistry A 2019, 123 (32), 7133-7141.

29. Lin, X.;  Wu, W.; Mo, Y., Agostic Interactions in Early Transition-Metal Complexes: Roles of Hyperconjugation, Dispersion, and Steric Effect. Chemistry-a European Journal 2019, 25 (26), 6591-6599.

30. Gu, J.;  Wu, W.;  Stuyver, T.;  Danovich, D.;  Hoffmann, R.;  Tsuji, Y.; Shaik, S., Cross Conjugation in Polyenes and Related Hydrocarbons: What Can Be Learned from Valence Bond Theory about Single-Molecule Conductance? Journal of the American Chemical Society 2019, 141 (14), 6030-6047.

31. Glendening, E. D.;  Landis, C. R.; Weinhold, F., Resonance Theory Reboot. Journal of the American Chemical Society 2019, 141 (10), 4156-4166.

32. Fletcher, G. D.;  Bertoni, C.;  Keceli, M.; D'Mello, M., Valence: A Massively Parallel Implementation of the Variational Subspace Valence Bond Method. Journal of Computational Chemistry 2019, 40 (17), 1664-1673.

33. Zhang, Y.;  Chen, S.;  Ying, F.;  Su, P.; Wu, W., Valence Bond Based Energy Decomposition Analysis Scheme and Its Application to Cation-pi Interactions. Journal of Physical Chemistry A 2018, 122 (27), 5886-5894.

34. Zhang, C.;  Fan, F.;  Wang, Z.;  Song, J.;  Li, C.; Mo, Y., B-Heterocyclic Carbene Arising from Charge Shift: A Computational Verification. Chemistry-a European Journal 2018, 24 (40), 10216-10223.

35. Yang, L.;  Chen, X.;  Qu, Z.; Gao, J., Combined Multistate and Kohn-Sham Density Functional Theory Studies of the Elusive Mechanism of N-Dealkylation of N,N-Dimethylanilines Mediated by the Biomimetic Nonheme Oxidant Fe-IV(O)(N4Py)(ClO4)(2). Frontiers in Chemistry 2018, 6.

36. Wu, J.;  Liu, X.;  Hao, Y.;  Chen, H.;  Su, P.;  Wu, W.; Zhu, J., sigma-Aromaticity in a Fully Unsaturated Ring. Chemistry-an Asian Journal 2018, 13 (23), 3691-3696.

37. Patil, A. B.; Bhanage, B. M., Assessing ionicity of protic ionic liquids by far IR spectroscopy. Journal of Molecular Liquids 2018, 252, 180-183.

38. Martin Pendas, A.; Francisco, E., Decoding real space bonding descriptors in valence bond language. Physical Chemistry Chemical Physics 2018, 20 (18), 12368-12372.

39. Lin, X.;  Wu, W.;  Wiherg, K. B.; Mo, Y., Role of Intramolecular Electron Delocalization in the C-X Bond Strength in CH4-nXn (n=0-4, X = F, CL, CN, OCH3). Journal of Physical Chemistry A 2018, 122 (38), 7716-7722.

40. Lin, X.;  Liu, X.;  Ying, F.;  Chen, Z.; Wu, W., Explicit construction of diabatic state and its application to the direct evaluation of electronic coupling. Journal of Chemical Physics 2018, 149 (4).

41. Jiang, X.;  Wu, W.; Mo, Y., Strength of Intramolecular Hydrogen Bonds. Acta Physico-Chimica Sinica 2018, 34 (3), 278-285.

42. Hiberty, P. C.; Braida, B., Pleading for a Dual Molecular-Orbital/Valence-Bond Culture. Angewandte Chemie-International Edition 2018, 57 (21), 5994-6002.

43. Glendening, E. D.; Weinhold, F., Efficient evaluation of poly-electron populations in natural bond orbital analysis. Chemical Physics Letters 2018, 711, 23-26.

44. Fugel, M.;  Kleemiss, F.;  Malaspina, L. A.;  Pal, R.;  Spackman, P. R.;  Jayatilaka, D.; Grabotvsky, S., Investigating the Resonance in Nitric Acid and the Nitrate Anion Based on a Modern Bonding Analysis. Australian Journal of Chemistry 2018, 71 (4), 227-237.

45. Fugel, M.;  Beckmann, J.;  Jayatilaka, D.;  Gibbs, G. V.; Grabowsky, S., A Variety of Bond Analysis Methods, One Answer? An Investigation of the Element-Oxygen Bond of Hydroxides HnXOH. Chemistry-a European Journal 2018, 24 (23), 6248-6261.

46. Fraschetti, C.;  Guarcini, L.;  Zazza, C.;  Mannina, L.;  Circi, S.;  Piccirillo, S.;  Chiavarino, B.; Filippi, A., Real time evolution of unprotected protonated galactosamine probed by IRMPD spectroscopy. Physical Chemistry Chemical Physics 2018, 20 (13), 8737-8743.

47. Danovich, D.;  Foroutan-Nejad, C.;  Hiberty, P. C.; Shaik, S., Nature of the Three-Electron Bond. Journal of Physical Chemistry A 2018, 122 (7), 1873-1885.

48. Zhou, C.;  Zhang, Y.;  Gong, X.;  Ying, F.;  Su, P.; Wu, W., Hamiltonian Matrix Correction Based Density Functional Valence Bond Method. Journal of Chemical Theory and Computation 2017, 13 (2), 627-634.

49. Zhou, C.;  Chen, Z.; Wu, W., A comparative study on seniority-based MO and VS calculations of the singlet and triplet energy gaps of open-shell molecules. Computational and Theoretical Chemistry 2017, 1116, 86-91.

50. Wang, C.;  Danovich, D.;  Shaik, S.; Mo, Y., Halogen Bonds in Novel Polyhalogen Monoanions. Chemistry-a European Journal 2017, 23 (36), 8719-8728.

51. Turek, J.;  Braida, B.; De Proft, F., Bonding in Heavier Group 14 Zero-Valent Complexes-A Combined Maximum Probability Domain and Valence Bond Theory Approach. Chemistry-a European Journal 2017, 23 (58), 14604-14613.

52. Sousa, C.;  Matos, M. A. R.; Morais, V. M. F., Experimental and Computational Thermochemical Study of Maleic Anhydride and Vinylene Carbonate. Journal of Physical Chemistry A 2017, 121 (49), 9474-9484.

53. Shaik, S.;  Danovich, D.; Hiberty, P. C., To hybridize or not to hybridize? This is the dilemma. Computational and Theoretical Chemistry 2017, 1116, 242-249.

54. Shaik, S., A personal story on a renaissance in valence bond theory: A theory coming of age! Computational and Theoretical Chemistry 2017, 1116, 2-31.

55. Reinhardt, P., A possible valence-bond approach to symmetry-adapted perturbation theory. Computational and Theoretical Chemistry 2017, 1116, 174-183.

56. Radenkovic, S.;  Danovich, D.;  Shaik, S.;  Hiberty, P. C.; Braida, B., The nature of bonding in metal-metal singly bonded coinage metal dimers: Cu-2, Ag-2 and Au-2. Computational and Theoretical Chemistry 2017, 1116, 195-201.

57. Radenkovic, S.;  Antic, M.;  Dordevic, S.; Braida, B., pi-electron content of rings in polycyclic conjugated compounds - A valence bond based measure of local aromaticity. Computational and Theoretical Chemistry 2017, 1116, 163-173.

58. Racine, J.;  Touadjine, M. A.;  Rahmouni, A.; Humbel, S., Methylenecyclopropene: local vision of the first B-1(2) excited state. Journal of Molecular Modeling 2017, 23 (1).

59. Racine, J.;  Carissan, Y.;  Hagebaum-Reignier, D.; Humbel, S., A generalized Brillouin theorem (GBT)-like implementation to optimize Valence Bond wave function for excited states. Computational and Theoretical Chemistry 2017, 1116, 184-189.

60. Lin, X.;  Chen, Z.; Wu, W., The driving force for Pi-bond localization and bond alternation in trisannelated benzenes. Physical Chemistry Chemical Physics 2017, 19 (4), 3019-3027.

61. Laconsay, C. J.; Galbraith, J. M., A valence bond theory treatment of tetrel bonding interactions. Computational and Theoretical Chemistry 2017, 1116, 202-206.

62. Karach, I.;  Botvinik, A.;  Truhlar, D. G.;  Wu, W.; Shurki, A., Assessing the performance of ab initio classical valence bond methods for hydrogen transfer reactions. Computational and Theoretical Chemistry 2017, 1116, 234-241.

63. Gu, J.;  Wu, W.;  Danovich, D.;  Hoffmann, R.;  Tsuji, Y.; Shaik, S., Valence Bond Theory Reveals Hidden Delocalized Diradical Character of Polyenes. Journal of the American Chemical Society 2017, 139 (27), 9302-9316.

64. Gershoni-Poranne, R.; Chen, P., The Carbon-Nitrogen Bonds in Ammonium Compounds Are Charge Shift Bonds. Chemistry-a European Journal 2017, 23 (19), 4659-4668.

65. Domin, D.;  Braida, B.; Berges, J., Influence of Water on the Oxidation of Dimethyl Sulfide by the (OH)-O-center dot Radical. Journal of Physical Chemistry B 2017, 121 (40), 9321-9330.

66. Chen, P.; Gershoni-Poranne, R., Response to "Covalent Bonding and Charge Shift Bonds: Comment on 'The Carbon-Nitrogen Bonds in Ammonium Compounds Are Charge Shift Bonds'". Chemistry-a European Journal 2017, 23 (72), 18325-18329.

67. Braida, B.;  Galembeck, S. E.; Hiberty, P. C., Ozone and Other 1,3-Dipoles: Toward a Quantitative Measure of Diradical Character. Journal of Chemical Theory and Computation 2017, 13 (7), 3228-3235.

68. Wang, C.;  Guan, L.;  Danovich, D.;  Shaik, S.; Mo, Y., The Origins of the Directionality of Noncovalent Intermolecular Interactions. Journal of Computational Chemistry 2016, 37 (1), 34-45.

69. Silva, A. L. R.;  Morais, V. M. F.;  Ribeiro da Silva, M. D. M. C.;  Simoes, R. G.;  Bernardes, C. E. S.;  Piedade, M. F. M.; Minas da Piedade, M. E., Structural and energetic characterization of anhydrous and hemihydrated 2-mercaptoimidazole: Calorimetric, X-ray diffraction, and computational studies. Journal of Chemical Thermodynamics 2016, 95, 35-48.

70. Shaik, S.;  Danovich, D.;  Braida, B.; Hiberty, P. C., The Quadruple Bonding in C-2 Reproduces the Properties of the Molecule. Chemistry-a European Journal 2016, 22 (12), 4116-4128.

71. Ren, H.;  Provorse, M. R.;  Bao, P.;  Qu, Z.; Gao, J., Multistate Density Functional Theory for Effective Diabatic Electronic Coupling. Journal of Physical Chemistry Letters 2016, 7 (12), 2286-2293.

72. Racine, J.;  Hagebaum-Reignier, D.;  Carissan, Y.; Humbel, S., Recasting Wave Functions into Valence Bond Structures: A Simple Projection Method to Describe Excited States. Journal of Computational Chemistry 2016, 37 (8), 771-779.

73. Patil, A. B.; Bhanage, B. M., Modern ab initio valence bond theory calculations reveal charge shift bonding in protic ionic liquids. Physical Chemistry Chemical Physics 2016, 18 (23), 15783-15790.

74. Patil, A. B.; Bhanage, B. M., Bronsted acidity of protic ionic liquids: a modern ab initio valence bond theory perspective. Physical Chemistry Chemical Physics 2016, 18 (37), 26020-26025.

75. Macrae, R. M., Puzzles in bonding and spectroscopy: the case of dicarbon. Science Progress 2016, 99 (1), 1-58.

76. Gong, X.;  Chen, Z.; Wu, W., The application of cholesky decomposition in valence bond calculation. Journal of Computational Chemistry 2016, 37 (23), 2157-2162.

77. Dunning, T. H., Jr.;  Xu, L. T.;  Takeshita, T. Y.; Lindquist, B. A., Insights into the Electronic Structure of Molecules from Generalized Valence Bond Theory. Journal of Physical Chemistry A 2016, 120 (11), 1763-1778.

78. Chang, X.;  Zhang, Y.;  Weng, X.;  Su, P.;  Wu, W.; Mo, Y., Red-Shifting versus Blue-Shifting Hydrogen Bonds: Perspective from Ab lnitio Valence Bond Theory. Journal of Physical Chemistry A 2016, 120 (17), 2749-2756.

79. Shurki, A.;  Derat, E.;  Barrozo, A.; Kamerlin, S. C. L., How valence bond theory can help you understand your (bio) chemical reaction. Chemical Society Reviews 2015, 44 (5), 1037-1052.

80. Sharir-Ivry, A.;  Varatharaj, R.; Shurki, A., Challenges within the Linear Response Approximation When Studying Enzyme Catalysis and Effects of Mutations. Journal of Chemical Theory and Computation 2015, 11 (1), 293-302.

81. Sharir-Ivry, A.;  Varatharaj, R.; Shurki, A., Valence Bond and Enzyme Catalysis: A Time To Break Down and a Time To Build Up. Chemistry-a European Journal 2015, 21 (19), 7159-7169.

82. Qu, Z.; Gao, J., Multistate Density Function Theory and the Construction of Diabatic and Adiabatic Potential Energy Surfaces. Chemical Journal of Chinese Universities-Chinese 2015, 36 (11), 2236-2240.

83. Olsen, J., Novel methods for configuration interaction and orbital optimization for wave functions containing non-orthogonal orbitals with applications to the chromium dimer and trimer. Journal of Chemical Physics 2015, 143 (11).

84. Menendez, M.;  Pendas, A. M.;  Braida, B.; Savin, A., A view of covalent and ionic bonding from Maximum Probability Domains. Computational and Theoretical Chemistry 2015, 1053, 142-149.

85. Giner, E.; Angeli, C., Metal-ligand delocalization and spin density in the CuCl2 and CuCl4 (2-) molecules: Some insights from wave function theory. Journal of Chemical Physics 2015, 143 (12).

86. Devarajan, D.;  Gustafson, S. J.;  Bickelhaupt, F. M.; Ess, D. H., Is There a Need to Discuss Atomic Orbital Overlap When Teaching Hydrogen-Halide Bond Strength and Acidity Trends in Organic Chemistry? Journal of Chemical Education 2015, 92 (2), 286-290.

87. Chen, Z.;  Zhou, C.; Wu, W., Seniority Number in Valence Bond Theory. Journal of Chemical Theory and Computation 2015, 11 (9), 4102-4108.

88. Chen, Z.;  Ying, F.;  Chen, X.;  Song, J.;  Su, P.;  Song, L.;  Mo, Y.;  Zhang, Q.; Wu, W., XMVB 2.0: A New Version of Xiamen Valence Bond Program. International Journal of Quantum Chemistry 2015, 115 (11), 731-737.

89. Brueckner, C.;  Walter, C.;  Stolte, M.;  Braida, B.;  Meerholz, K.;  Wuerthner, F.; Engels, B., Structure-Property Relationships for Exciton and Charge Reorganization Energies of Dipolar Organic Semiconductors: A Combined Valence Bond Self-Consistent Field and Time-Dependent Hartree-Fock and DFT Study of Merocyanine Dyes. Journal of Physical Chemistry C 2015, 119 (31), 17602-17611.

90. Zhang, H.;  Danovich, D.;  Wu, W.;  Braida, B.;  Hiberty, P. C.; Shaik, S., Charge-Shift Bonding Emerges as a Distinct Electron-Pair Bonding Family from Both Valence Bond and Molecular Orbital Theories. Journal of Chemical Theory and Computation 2014, 10 (6), 2410-2418.

91. Wu, W.;  Zhang, H.;  Braida, B.;  Shaik, S.; Hiberty, P. C., The V state of ethylene: valence bond theory takes up the challenge. Theoretical Chemistry Accounts 2014, 133 (3).

92. Wu, J. I. C.;  Wang, C.;  McKee, W. C.;  Schleyer, P. v. R.;  Wu, W.; Mo, Y., On the large sigma-hyperconjugation in alkanes and alkenes. Journal of Molecular Modeling 2014, 20 (6).

93. Wang, C.;  Danovich, D.;  Mo, Y.; Shaik, S., On The Nature of the Halogen Bond. Journal of Chemical Theory and Computation 2014, 10 (9), 3726-3737.

94. Valone, S. M.;  Atlas, S. R.; Baskes, M. I., Fragment Hamiltonian model potential for nickel: metallic character and defects in crystalline lattices. Modelling and Simulation in Materials Science and Engineering 2014, 22 (4).

95. Huang, J.;  Ying, F.;  Su, P.; Wu, W., VBEFP/PCM: a QM/MM/PCM approach for valence-bond method and its application for the vertical excitations of formaldehyde and acetone in aqueous solution. Science China-Chemistry 2014, 57 (10), 1409-1417.

96. Danovich, D.;  Hiberty, P. C.;  Wu, W.;  Rzepa, H. S.; Shaik, S., The Nature of the Fourth Bond in the Ground State of C-2 : The Quadruple Bond Conundrum. Chemistry-a European Journal 2014, 20 (21), 6220-6232.

97. Chen, Z.;  Chen, X.;  Ying, F.;  Gu, J.;  Zhang, H.; Wu, W., Nonorthogonal orbital based n-body reduced density matrices and their applications to valence bond theory. III. Second-order perturbation theory using valence bond self-consistent field function as reference. Journal of Chemical Physics 2014, 141 (13).

98. Chen, X.;  Chen, Z.; Wu, W., Nonorthogonal orbital based N-body reduced density matrices and their applications to valence bond theory. IV. The automatic implementation of the Hessian based VBSCF method. Journal of Chemical Physics 2014, 141 (19).

99. Braida, B.;  Ribeyre, T.; Hiberty, P. C., A Valence Bond Model for Electron-Rich Hypervalent Species: Application to SFn (n=1, 2, 4), PF5, and ClF3. Chemistry-a European Journal 2014, 20 (31), 9643-9649.

100. Anderson, P.;  Petit, A.;  Ho, J.;  Mitoraj, M. P.;  Coote, M. L.;  Danovich, D.;  Shaik, S.;  Braida, B.; Ess, D. H., Protonated Alcohols Are Examples of Complete Charge-Shift Bonds. Journal of Organic Chemistry 2014, 79 (21), 9998-10001.

101. Wang, C.;  Chen, Z.;  Wu, W.; Mo, Y., How the Generalized Anomeric Effect Influences the Conformational Preference. Chemistry-a European Journal 2013, 19 (4), 1436-1444.

102. Usharani, D.;  Lacy, D. C.;  Borovik, A. S.; Shaik, S., Dichotomous Hydrogen Atom Transfer vs Proton-Coupled Electron Transfer During Activation of X H Bonds (X = C, N, O) by Nonheme Iron-Oxo Complexes of Variable Basicity. Journal of the American Chemical Society 2013, 135 (45), 17090-17104.

103. Su, P.; Wu, W., Ab initio nonorthogonal valence bond methods. Wiley Interdisciplinary Reviews-Computational Molecular Science 2013, 3 (1), 56-68.

104. Song, J.;  Chen, Z.;  Shaik, S.; Wu, W., An efficient algorithm for complete active space valence bond self-consistent field calculation. Journal of Computational Chemistry 2013, 34 (1), 38-48.

105. Karafiloglou, P.; Kyriakidou, K., Unpaired electrons at the second-order reduced density matrix level: Covalent bonding, and coulomb and fermi correlations in closed shell systems. International Journal of Quantum Chemistry 2013, 113 (13), 1775-1786.

106. Danovich, D.;  Shaik, S.;  Neese, F.;  Echeverria, J.;  Aullon, G.; Alvarez, S., Understanding the Nature of the CH center dot center dot center dot HC Interactions in Alkanes. Journal of Chemical Theory and Computation 2013, 9 (4), 1977-1991.

107. Chen, Z.;  Chen, X.; Wu, W., Nonorthogonal orbital based N-body reduced density matrices and their applications to valence bond theory. II. An efficient algorithm for matrix elements and analytical energy gradients in VBSCF method. Journal of Chemical Physics 2013, 138 (16).

108. Braida, B.; Hiberty, P. C., The essential role of charge-shift bonding in hypervalent prototype XeF2. Nature Chemistry 2013, 5 (5), 417-422.

109. Braida, B.;  Hendrickx, K.;  Domin, D.;  Dinnocenzo, J. P.; Hiberty, P. C., Multicenter Bonding in Ditetracyanoethylene Dianion: A Simple Aromatic Picture in Terms of Three-Electron Bonds. Journal of Chemical Theory and Computation 2013, 9 (5), 2276-2285.

110. Angeli, C.;  Cimiraglia, R.; Malrieu, J.-P., Non-orthogonal and orthogonal valence bond wavefunctions in the hydrogen molecule: the diabatic view. Molecular Physics 2013, 111 (9-11), 1069-1077.

111. Ying, F.;  Su, P.;  Chen, Z.;  Shaik, S.; Wu, W., DFVB: A Density-Functional-Based Valence Bond Method. Journal of Chemical Theory and Computation 2012, 8 (5), 1608-1615.

112. Ying, F.;  Chang, X.;  Su, P.; Wu, W., VBEFP: A Valence Bond Approach That Incorporates Effective Fragment Potential Method. Journal of Physical Chemistry A 2012, 116 (7), 1846-1853.

113. Wu, W.; Mo, Y., Reply to comment on the paper "An efficient Algorithm for Energy Gradients and Orbital Optimization in Valence Bond Theory". Journal of Computational Chemistry 2012, 33 (8), 914-915.

114. van Lenthe, J. H.;  Broer-Braam, H. B.; Rashid, Z., On the efficiency of VBSCF algorithms, a comment on "An efficient algorithm for energy gradients and orbital optimization in valence bond theory". Journal of Computational Chemistry 2012, 33 (8), 911-913.

115. Rawlings, R. E.;  McKerlie, A. K.;  Bates, D. J.;  Mo, Y.; Karty, J. M., Origin of the S(N)2 Benzylic Effect: Contributions by pi Delocalization and Field/Inductive Effects. European Journal of Organic Chemistry 2012, 2012 (30), 5991-6004.

116. Ramozzi, R.;  Cheron, N.;  Braida, B.;  Hiberty, P. C.; Fleurat-Lessard, P., A valence bond view of isocyanides' electronic structure. New Journal of Chemistry 2012, 36 (5), 1137-1140.

117. Jia, J.-F.;  Wu, H.-S.; Mo, Y., The generalized block-localized wavefunction method: A case study on the conformational preference and C-O rotational barrier of formic acid. Journal of Chemical Physics 2012, 136 (14).

118. Cembran, A.;  Provorse, M. R.;  Wang, C.;  Wu, W.; Gao, J., The Third Dimension of a More O'Ferrall-Jencks Diagram for Hydrogen Atom Transfer in the Isoelectronic Hydrogen Exchange Reactions of (PhX)(2)H-center dot with X = O, NH, and CH2. Journal of Chemical Theory and Computation 2012, 8 (11), 4347-4358.

119. Braida, B.;  Lo, A.; Hiberty, P. C., Can Aromaticity Coexist with Diradical Character? An Ab Initio Valence Bond Study of S2N2 and Related 6p-Electron Four-Membered Rings E2N2 and E42+(E=S, Se, Te). Chemphyschem 2012, 13 (3), 811-819.

120. Wu, W.;  Su, P.;  Shaik, S.; Hiberty, P. C., Classical Valence Bond Approach by Modern Methods. Chemical Reviews 2011, 111 (11), 7557-7593.

121. Wodrich, M. D.;  McKee, W. C.; Schleyer, P. v. R., On the Advantages of Hydrocarbon Radical Stabilization Energies Based on R-H Bond Dissociation Energies. Journal of Organic Chemistry 2011, 76 (8), 2439-2447.

122. Wang, C.;  Ying, F.;  Wu, W.; Mo, Y., Sensing or No Sensing: Can the Anomeric Effect Be Probed by a Sensing Molecule? Journal of the American Chemical Society 2011, 133 (34), 13731-13736.

123. Su, P.;  Wu, J.;  Gu, J.;  Wu, W.;  Shaik, S.; Hiberty, P. C., Bonding Conundrums in the C-2 Molecule: A Valence Bond Study. Journal of Chemical Theory and Computation 2011, 7 (1), 121-130.

124. Steinmann, S. N.;  Corminboeuf, C.;  Wu, W.; Mo, Y., Dispersion-Corrected Energy Decomposition Analysis for Intermolecular Interactions Based on the BLW and dDXDM Methods. Journal of Physical Chemistry A 2011, 115 (21), 5467-5477.

125. Mo, Y.;  Bao, P.; Gao, J., Energy decomposition analysis based on a block-localized wavefunction and multistate density functional theory. Physical Chemistry Chemical Physics 2011, 13 (15), 6760-6775.

126. Luehmann, N.;  Hirao, H.;  Shaik, S.; Mueller, T., Disilylfluoronium Ions-Synthesis, Structure, and Bonding. Organometallics 2011, 30 (15), 4087-4096.

127. Lan, Y.;  Wheeler, S. E.; Houk, K. N., Extraordinary Difference in Reactivity of Ozone (OOO) and Sulfur Dioxide (OSO): A Theoretical Study. Journal of Chemical Theory and Computation 2011, 7 (7), 2104-2111.

128. Hadzic, M.;  Braida, B.; Volatron, F., Wheland Intermediates: An ab Initio Valence Bond Study. Organic Letters 2011, 13 (8), 1960-1963.

129. Fleisher, A. J.;  Young, J. W.;  Pratt, D. W.;  Cembran, A.; Gao, J., Flickering dipoles in the gas phase: Structures, internal dynamics, and dipole moments of beta-naphthol-H2O in its ground and excited electronic states. Journal of Chemical Physics 2011, 134 (11).

130. Braida, B.;  Toulouse, J.;  Caffarel, M.; Umrigar, C. J., Quantum Monte Carlo with Jastrow-valence-bond wave functions. Journal of Chemical Physics 2011, 134 (8).

131. Shaik, S., Valence bond all the way: From the degenerate H-exchange to cytochrome P450. Physical Chemistry Chemical Physics 2010, 12 (31), 8706-8720.

132. Mo, Y.;  Hiberty, P. C.; Schleyer, P. v. R., How to properly compute the resonance energy within the ab initio valence bond theory: a response to the ZHJVL paper. Theoretical Chemistry Accounts 2010, 127 (1-2), 27-38.

133. Mo, Y., A Critical Analysis on the Rotation Barriers in Butane. Journal of Organic Chemistry 2010, 75 (8), 2733-2736.

134. Mo, Y., Computational evidence that hyperconjugative interactions are not responsible for the anomeric effect. Nature Chemistry 2010, 2 (8), 666-671.

135. Lan, Y.; Houk, K. N., Mechanism and Stereoselectivity of the Stepwise 1,3-Dipolar Cycloadditions between a Thiocarbonyl Ylide and Electron-Deficient Dipolarophiles: A Computational Investigation. Journal of the American Chemical Society 2010, 132 (50), 17921-17927.

136. Gao, J.;  Cembran, A.; Mo, Y., Generalized X-Pol Theory and Charge Delocalization States. Journal of Chemical Theory and Computation 2010, 6 (8), 2402-2410.

137. Danovich, D.; Shaik, S., Bound Triplet Pairs in the Highest Spin States of Coinage Metal Clusters. Journal of Chemical Theory and Computation 2010, 6 (5), 1479-1489.

138. Cembran, A.;  Payaka, A.;  Lin, Y.-l.;  Xie, W.;  Mo, Y.;  Song, L.; Gao, J., A Non-Orthogonal Block-Localized Effective Hamiltonian Approach for Chemical and Enzymatic Reactions. Journal of Chemical Theory and Computation 2010, 6 (7), 2242-2251.

139. Cembran, A.;  Bao, P.;  Wang, Y.;  Song, L.;  Truhlar, D. G.; Gao, J., On the Interfragment Exchange in the X-Pol Method. Journal of Chemical Theory and Computation 2010, 6 (8), 2469-2476.

140. Cassam-Chenai, P.; Rassolov, V., The electronic mean field configuration interaction method: III - the p-orthogonality constraint. Chemical Physics Letters 2010, 487 (1-3), 147-152.

141. Braida, B.;  Walter, C.;  Engels, B.; Hiberty, P. C., A Clear Correlation between the Diradical Character of 1,3-Dipoles and Their Reactivity toward Ethylene or Acetylene. Journal of the American Chemical Society 2010, 132 (22), 7631-7637.

142. Braida, B.; Hiberty, P. C., Explicit Solvation Effects on the Conventional Resonance Model for Protonated Imine, Carbonyl, and Thiocarbonyl Compounds. International Journal of Quantum Chemistry 2010, 110 (3), 571-577.

143. Bertani, R.;  Sgarbossa, P.;  Venzo, A.;  Lelj, F.;  Amati, M.;  Resnati, G.;  Pilati, T.;  Metrangolo, P.; Terraneo, G., Halogen bonding in metal-organic-supramolecular networks. Coordination Chemistry Reviews 2010, 254 (5-6), 677-695.

144. Zhang, L.;  Ying, F.;  Wu, W.;  Hiberty, P. C.; Shaik, S., Topology of Electron Charge Density for Chemical Bonds from Valence Bond Theory: A Probe of Bonding Types. Chemistry-a European Journal 2009, 15 (12), 2979-2989.

145. Wu, W.;  Ma, B.;  Wu, J. I. C.;  Schleyer, P. v. R.; Mo, Y., Is Cyclopropane Really the sigma-Aromatic Paradigm? Chemistry-a European Journal 2009, 15 (38), 9730-9736.

146. Wu, W.;  Gu, J.;  Song, J.;  Shaik, S.; Hiberty, P. C., The Inverted Bond in 1.1.1 Propellane is a Charge-Shift Bond. Angewandte Chemie-International Edition 2009, 48 (8), 1407-1410.

147. Wei, H.;  Hrovat, D. A.;  Mo, Y.;  Hoffmann, R.; Borden, W. T., The Contributions of Through-Bond Interactions to the Singlet-Triplet Energy Difference in 1,3-Dehydrobenzene. Journal of Physical Chemistry A 2009, 113 (38), 10351-10358.

148. Valero, R.;  Song, L.;  Gao, J.; Truhlar, D. G., Perspective on Diabatic Models of Chemical Reactivity as Illustrated by the Gas-Phase S(N)2 Reaction of Acetate Ion with 1,2-Dichloroethane. Journal of Chemical Theory and Computation 2009, 5 (1), 1-22.

149. Song, L.;  Song, J.;  Mo, Y.; Wu, W., An Efficient Algorithm for Energy Gradients and Orbital Optimization in Valence Bond Theory. Journal of Computational Chemistry 2009, 30 (3), 399-406.

150. Song, L.;  Mo, Y.; Gao, J., An Effective Hamiltonian Molecular Orbital-Valence Bond (MOVB) Approach for Chemical Reactions as Applied to the Nucleophilic Substitution Reaction of Hydrosulfide Ion and Chloromethane. Journal of Chemical Theory and Computation 2009, 5 (1), 174-185.

151. Shuai, Z., Theoretical Chemistry and Its Application to Sustainable Development. Progress in Chemistry 2009, 21 (11), 2259-2270.

152. Shaik, S.;  Chen, Z.;  Wu, W.;  Stanger, A.;  Danovich, D.; Hiberty, P. C., An Excursion from Normal to Inverted C-C Bonds Shows a Clear Demarcation between Covalent and Charge-Shift C-C Bonds. Chemphyschem 2009, 10 (15), 2658-2669.

153. Fersner, A.;  Karty, J. M.; Mo, Y., Why Are Esters and Amides Weaker Carbon Acids than Ketones and Acid Fluorides? Contributions by Resonance and Inductive Effects. Journal of Organic Chemistry 2009, 74 (19), 7245-7253.

154. Chen, Z.;  Zhang, Q.; Wu, W., A new algorithm for inactive orbital optimization in valence bond theory. Science in China Series B-Chemistry 2009, 52 (11), 1879-1884.

155. Chen, Z.;  Song, J.;  Shaik, S.;  Hiberty, P. C.; Wu, W., Valence Bond Perturbation Theory. A Valence Bond Method That Incorporates Perturbation Theory. Journal of Physical Chemistry A 2009, 113 (43), 11560-11569.

156. Cembran, A.;  Song, L.;  Mo, Y.; Gao, J., Block-Localized Density Functional Theory (BLDFT), Diabatic Coupling, and Their Use in Valence Bond Theory for Representing Reactive Potential Energy Surfaces. Journal of Chemical Theory and Computation 2009, 5 (10), 2702-2716.

157. Braida, B.;  Prana, V.; Hiberty, P. C., The Physical Origin of Saytzeff's Rule. Angewandte Chemie-International Edition 2009, 48 (31), 5724-5728.

158. Su, P.;  Wu, W.;  Shaik, S.; Hiberty, P. C., A valence bond study of the low-lying states of the NF molecule. Chemphyschem 2008, 9 (10), 1442-1452.

159. Su, P.;  Wu, W.;  Kelly, C. P.;  Cramer, C. J.; Truhlar, D. G., VBSM: A Solvation Model Based on Valence Bond Theory. Journal of Physical Chemistry A 2008, 112 (50), 12761-12768.

160. Su, P.;  Song, L.;  Wu, W.;  Shaik, S.; Hiberty, P. C., Heterolytic bond dissociation in water: Why is it so easy for C4H9Cl but not for C3H9SiCl? Journal of Physical Chemistry A 2008, 112 (13), 2988-2997.

161. Song, L.; Gao, J., On the Construction of Diabatic and Adiabatic Potential Energy Surfaces Based on Ab Initio Valence Bond Theory. Journal of Physical Chemistry A 2008, 112 (50), 12925-12935.

162. Nakashima, K.;  Zhang, X.;  Xiang, M.;  Lin, Y.;  Lin, M.; Mo, Y., BLOCK-LOCALIZED WAVEFUNCTION ENERGY DECOMPOSITION (BLW-ED) ANALYSIS OF sigma/pi INTERACTIONS IN METAL-CARBONYL BONDING. Journal of Theoretical & Computational Chemistry 2008, 7 (4), 639-654.

163. Li, J.;  Duke, B. J.;  Klapoetke, T. M.; McWeeny, R., SPIN DENSITY OF SPIN-FREE VALENCE BOND WAVE FUNCTIONS AND ITS IMPLEMENTATION IN VB2000. Journal of Theoretical & Computational Chemistry 2008, 7 (4), 853-867.

164. Gu, J.;  Lin, Y.;  Ma, B.;  Wu, W.; Shaik, S., Covalent Excited States of Polyenes C2nH2n+2 (n=2-8) and Polyenyl Radicals C2n-1H2n+1 (n=2-8): An Ab Initio Valence Bond Study. Journal of Chemical Theory and Computation 2008, 4 (12), 2101-2107.

165. Domin, D.;  Braida, B.; Lester, W. A., Jr., Breathing orbital valence bond method in diffusion Monte Carlo: C-H bond dissociation of acetylene. Journal of Physical Chemistry A 2008, 112 (38), 8964-8969.

166. Chen, Z.;  Song, J.;  Song, L.; Wu, W., A VALENCE BOND APPROACH BASED ON LEWIS STRUCTURES. Journal of Theoretical & Computational Chemistry 2008, 7 (4), 655-668.

167. Braida, B.; Hiberty, P. C., Application of the Valence Bond Mixing Configuration Diagrams to Hypervalency in Trihalide Anions: A Challenge to the Rundle-Pimentel Model. Journal of Physical Chemistry A 2008, 112 (50), 13045-13052.

168. Braida, B.;  Bundhoo, D.;  Engels, B.; Hiberty, P. C., Testing the validity of the conventional resonance model for protonated carbonyl, imine and thiocarbonyl compounds. An ab initio valence bond study. Organic Letters 2008, 10 (10), 1951-1954.

169. Truhlar, D. G., Valence bond theory for chemical dynamics. Journal of Computational Chemistry 2007, 28 (1), 73-86.

170. Su, P.;  Ying, F.;  Wu, W.;  Hiberty, P. C.; Shaik, S., The Menshutkin reaction in the gas phase and in aqueous solution: A valence bond study. Chemphyschem 2007, 8 (18), 2603-2614.

171. Shaik, S., Is my chemical universe localized or delocalized? Is there a future for chemical concepts? New Journal of Chemistry 2007, 31 (12), 2015-2028.

172. Mo, Y.;  Song, L.; Lin, Y., Block-localized wavefunction (BLW) method at the density functional theory (DFT) level. Journal of Physical Chemistry A 2007, 111 (34), 8291-8301.

173. Mo, Y., Two-state model based on the block-localized wave function method. Journal of Chemical Physics 2007, 126 (22).

174. Linares, M.;  Braida, B.; Humbel, S., Valence bond approach of metal-ligand bonding in the Dewar-Chatt-Duncanson model. Inorganic Chemistry 2007, 46 (26), 11390-11396.

175. Hiberty, P. C.; Shaik, S., A survey of recent developments in ab initio valence bond theory. Journal of Computational Chemistry 2007, 28 (1), 137-151.

176. Hiberty, P. C.;  Ramozzi, R.;  Song, L.;  Wu, W.; Shaik, S., The physical origin of large covalent-ionic resonance energies in some two-electron bonds. Faraday Discussions 2007, 135, 261-272.

177. Song, L.;  Wu, W.;  Hiberty, P. C.; Shaik, S., Identity S(N)2 reactions X-+CH3X -> XCH3+X-(X=F,Cl,Br, and I) in vacuum and in aqueous solution: A valence bond study. Chemistry-a European Journal 2006, 12 (28), 7458-7466.

178. Shurki, A., Valence bond - rebirth of the phoenix or relic from the stone age. Theoretical Chemistry Accounts 2006, 116 (1-3), 253-261.

179. Mo, Y. R.; Schleyer, P. V., An energetic measure of aromaticity and antiaromaticity based on the Pauling-Wheland resonance energies. Chemistry-a European Journal 2006, 12 (7), 2009-2020.

180. Mo, Y. R., Intramolecular electron transfer: Computational study based on the orbital deletion procedure (ODP). Current Organic Chemistry 2006, 10 (7), 779-790.

181. Linares, M.;  Braida, B.; Humbel, S., Lewis-based valence bond scheme: Application to the allyl cation. Journal of Physical Chemistry A 2006, 110 (7), 2505-2509.

182. Wu, W.;  Shaik, S.; Saunders, W. H., Valence bond calculations on the transition state for the E2 reaction of fluoride ion with ethyl fluoride - Implications for the More O'Ferrall-Jencks diagram. Canadian Journal of Chemistry 2005, 83 (9), 1649-1653.

183. Song, L. C.;  Liu, M. H.;  Wu, W.;  Zhang, Q.; Mo, Y. R., Origins of rotational barriers in hydrogen peroxide and hydrazine. Journal of Chemical Theory and Computation 2005, 1 (3), 394-402.


Papers with GKS-EDA program

1. Zhu, Q.;  Gu, Y.;  Hu, L.;  Gaudin, T.;  Fan, M.; Ma, J., Shear viscosity prediction of alcohols, hydrocarbons, halogenated, carbonyl, nitrogen-containing, and sulfur compounds using the variable force fields. Journal of Chemical Physics 2021, 154 (7).

2. Zhao, J.;  Li, W.; Aslanzadeh, S. A., A DFT study on the adsorption of DNA nucleobases on the C3N nanotubes as a sequencer. Journal of Molecular Modeling 2021, 27 (2).

3. Yasar, S.;  Hosseinian, A.;  Ebadi, A.;  Ahmadi, S.;  Ebrahimiasl, S.; Kumar, A., A novel biosensor for gabapentin drug detection based on the Pd-decorated aluminum nitride nanotube. Structural Chemistry 2021.

4. Yang, Q.;  Zhou, B.;  Li, Q.; Scheiner, S., Weak sigma-Hole Triel Bond between C5H5Tr (Tr=B, Al, Ga) and Haloethyne: Substituent and Cooperativity Effects. Chemphyschem 2021, 22 (5), 481-487.

5. Yang, Q.;  Li, Q.; Scheiner, S., Diboron Bonds Between BX3 (X=H, F, CH3) and BYZ(2) (Y=H, F; Z=CO, N-2, CNH). Chemphyschem 2021, 22 (14), 1461-1469.

6. Wysokinski, R.;  Zierkiewicz, W.;  Michalczyk, M.; Scheiner, S., Crystallographic and Theoretical Evidences of Anion...Anion interaction. Chemphyschem 2021, 22 (9), 818-821.

7. Wysokinski, R.;  Zierkiewicz, W.;  Michalczyk, M.; Scheiner, S., AnionMIDLINE HORIZONTAL ELLIPSISanion (MX3-)(2) dimers (M = Zn, Cd, Hg; X = Cl, Br, I) in different environments. Physical Chemistry Chemical Physics 2021, 23 (25), 13853-13861.

8. Wang, X.;  Li, B.;  Li, Y.;  Wang, H.;  Ni, Y.; Wang, H., The influence of monomer deformation on triel and tetrel bonds between TrR3/TR4 (Tr = Al, Ga, In; T = Si, Ge, Sn) and N-base (N-base = HCN, NH3, CN-). Computational and Theoretical Chemistry 2021, 1201.

9. Wang, R.;  Xiao, B.;  Li, W.; Li, Q., Cooperative effects between triel and halogen bonds in complexes of pyridine derivatives: An opposite effect of the nitrogen oxidation on triel and halogen bonds. International Journal of Quantum Chemistry 2021, 121 (2).

10. Wang, R.;  Luo, C.;  Li, Q.; Scheiner, S., Unusual substituent effects in the Tr center dot center dot center dot Te triel bond. International Journal of Quantum Chemistry 2021, 121 (6).

11. Veccham, S. P.;  Lee, J.;  Mao, Y.;  Horn, P. R.; Head-Gordon, M., A non-perturbative pairwise-additive analysis of charge transfer contributions to intermolecular interaction energies. Physical Chemistry Chemical Physics 2021, 23 (2), 928-943.

12. Taamalli, S.;  Pitonak, M.;  Dibble, T. S.;  Cernusak, I.; Louis, F., Theoretical Study of the Monohydration of Mercury Compounds of Atmospheric Interest. Journal of Physical Chemistry A 2021, 125 (26), 5819-5828.

13. Spicher, S.;  Caldeweyher, E.;  Hansen, A.; Grimme, S., Benchmarking London dispersion corrected density functional theory for noncovalent ion-pi interactions. Physical Chemistry Chemical Physics 2021, 23 (20), 11635-11648.

14. Spackman, P. R.;  Turner, M. J.;  McKinnon, J. J.;  Wolff, S. K.;  Grimwood, D. J.;  Jayatilaka, D.; Spackman, M. A., CrystalExplorer: a program for Hirshfeld surface analysis, visualization and quantitative analysis o molecular crystals. Journal of Applied Crystallography 2021, 54, 1006-1011.

15. Shen, S.;  Jing, X.;  Zhang, X.;  Li, X.; Zeng, Y., The competition and cooperativity of hydrogen/halogen bond and pi-hole bond involving the heteronuclear ethylene analogues. Journal of Computational Chemistry 2021, 42 (13), 908-916.

16. Rosner, D.; Clark, J., Formulations for Bacteriophage Therapy and the Potential Uses of Immobilization. Pharmaceuticals 2021, 14 (4).

17. Pinheiro, D.;  Pineiro, M.;  Galvao, A. M.; Seixas de Melo, J. S., Deep in blue with green chemistry: influence of solvent and chain length on the behaviour of N- and N,N '- alkyl indigo derivatives. Chemical Science 2021, 12 (1), 303-313.

18. Petelski, A. N.;  Marquez, J.;  Pamies, S. C.;  Sosa, G. L.; Peruchena, N. M., Understanding the Chloride Affinity of Barbiturates for Anion Receptor Design. Chemphyschem 2021, 22 (7), 665-674.

19. Patra, S. G.; Mondal, T., Interplay of Huckel and Mobius Aromaticity in Metal-Metal Quintuple Bonded Complexes of Cr, Mo, and W with Amidinate Ligand: Ab initio DFT and Multireference Analysis**. Chemphyschem 2021, 22 (3), 298-311.

20. Pathak, A. K.; Samanta, A. K., An ab initio study on the structure, energetics and spectra of F(CO2)(n)(-): the observation on the strong F-CO2 bond. New Journal of Chemistry 2021, 45 (15), 6872-6879.

21. Mooibroek, T. J., DFT and IsoStar Analyses to Assess the Utility of sigma- and pi-Hole Interactions for Crystal Engineering. Chemphyschem 2021, 22 (2), 141-153.

22. Mishra, K. K.;  Borish, K.;  Singh, G.;  Panwaria, P.;  Metya, S.;  Madhusudhan, M. S.; Das, A., Observation of an Unusually Large IR Red-Shift in an Unconventional S-H center dot center dot center dot S Hydrogen-Bond. Journal of Physical Chemistry Letters 2021, 12 (4), 1228-1235.

23. Miranda, M. O.; Duarte, D. J. R., Halogen Bonds Stabilised by an Electronic Exchange Channel. Chemistryselect 2021, 6 (4), 680-684.

24. Mao, Y.;  Loipersberger, M.;  Kron, K. J.;  Derrick, J. S.;  Chang, C. J.;  Sharada, S. M.; Head-Gordon, M., Consistent inclusion of continuum solvation in energy decomposition analysis: theory and application to molecular CO2 reduction catalysts. Chemical Science 2021, 12 (4), 1398-1414.

25. Mao, Y.;  Loipersberger, M.;  Horn, P. R.;  Das, A.;  Demerdash, O.;  Levine, D. S.;  Veccham, S. P.;  Head-Gordon, T.; Head-Gordon, M., From Intermolecular Interaction Energies and Observable Shifts to Component Contributions and Back Again: A Tale of Variational Energy Decomposition Analysis. In Annual Review of Physical Chemistry, Vol 72, Johnson, M. A.; Martinez, T. J., Eds. 2021; Vol. 72, pp 641-666.

26. MacLeod Carey, D.;  Rodriguez-Kessler, P. L.; Munoz-Castro, A., VisualizingNMR-shielding effect infullerene-ZnPcaggregates: Characteristic patterns ofZnP-basedhosts and encapsulation nature fromDFTcalculations. International Journal of Quantum Chemistry 2021, 121 (5).

27. Liu, N.;  Liu, J.;  Li, Q.; Scheiner, S., Noncovalent bond between tetrel pi-hole and hydride. Physical Chemistry Chemical Physics 2021, 23 (17), 10536-10544.

28. Liu, N.; Li, Q., Group 12 Carbonates and their Binary Complexes with Nitrogen Bases and FH(2)Z Molecules (Z=P, As, Sb): Synergism in Forming Ternary Complexes. Chemphyschem 2021.

29. Liu, N.; Li, Q., Can metal halides be electron donors in sigma-hole and pi-hole tetrel bonds? Cooperativity with an alkaline-earth bond. International Journal of Quantum Chemistry 2021.

30. Kumar, N.;  Saha, S.; Sastry, G. N., Towards developing a criterion to characterize non-covalent bonds: a quantum mechanical study dagger. Physical Chemistry Chemical Physics 2021, 23 (14), 8478-8488.

31. Korivand, M.; Zamani, M., Surface modification of graphene by coupling with electron deficient radicals. Journal of Solid State Chemistry 2021, 294.

32. Johansson, M. P.;  Niederegger, L.;  Rauhalahti, M.;  Hess, C. R.; Kaila, V. R. I., Dispersion forces drive water oxidation in molecular ruthenium catalysts. Rsc Advances 2021, 11 (1), 425-432.

33. Iribarren, I.;  Sanchez-Sanz, G.;  Alkorta, I.;  Elguero, J.; Trujillo, C., Evaluation of Electron Density Shifts in Noncovalent Interactions. Journal of Physical Chemistry A 2021, 125 (22), 4741-4749.

34. Inscoe, B.;  Rathnayake, H.; Mo, Y., Role of Charge Transfer in Halogen Bonding. Journal of Physical Chemistry A 2021, 125 (14), 2944-2953.

35. Grabarz, A.;  Michalczyk, M.;  Zierkiewicz, W.; Scheiner, S., Anion-Anion Interactions in Aerogen-Bonded Complexes. Influence of Solvent Environment. Molecules 2021, 26 (8).

36. Giovannini, T.; Koch, H., Energy-Based Molecular Orbital Localization in a Specific Spatial Region. Journal of Chemical Theory and Computation 2021, 17 (1), 139-150.

37. Gao, J.;  Ma, C.; Kumar, A., Au-decorated semiconducting AlN nanosheet as an electronic sensor for theophylline drug. Molecular Simulation 2021, 47 (6), 500-509.

38. Fu, X.;  Wen, P.;  Tang, C.;  Huang, Z.; Aslanzadeh, S. A., The interaction of nucleobases with an AlN nanotube for electronic DNA sequencing. Journal of Computational Electronics 2021, 20 (3), 1096-1104.

39. Friedman, R., Preferential Binding of Lanthanides to Methanol Dehydrogenase Evaluated with Density Functional Theory. Journal of Physical Chemistry B 2021, 125 (9), 2251-2257.

40. Fojcik, L.; Latajka, Z., The nature of halogen bond in model OC center dot center dot center dot XY systems from the energy decomposition analysis perspective. Computational and Theoretical Chemistry 2021, 1202.

41. Firme, C. L., Local potential energy density model (LPE): Applications and limitations to quantify intra/intermolecular interactions. Computational and Theoretical Chemistry 2021, 1197.

42. Fang, H.;  Deepika; Jena, P., Binding of noble gas atoms by superhalogens. Journal of Chemical Physics 2021, 155 (1).

43. Clark, J. A.; Santiso, E. E., SAFT-gamma-Mie Cross-Interaction Parameters from Density Functional Theory-Predicted Multipoles of Molecular Fragments for Carbon Dioxide, Benzene, Alkanes, and Water. Journal of Physical Chemistry B 2021, 125 (15), 3867-3882.

44. Cheng, J.;  Hu, D.;  Liu, Y.; Zhang, Z., DNA nucleobase sequencing by aluminum nitride nanosheets in gas or water medium. Journal of Cluster Science 2021.

45. Chen, H.; Skylaris, C.-K., Analysis of DNA interactions and GC content with energy decomposition in large-scale quantum mechanical calculations dagger. Physical Chemistry Chemical Physics 2021, 23 (14), 8891-8899.

46. Bao, H.;  Wu, Y.;  Jiang, Y.;  Zhang, H.; Wang, Z., Redox Modulation of the Reactivity and Regioselectivity in Diels-Alder Reaction of Metallofullerene La@C-82 with Cyclopentadiene. Chemistry-an Asian Journal 2021, 16 (1), 80-86.

47. Ando, H.; Nakao, Y., Quantum states of the endohedral fullerene Li+@C-60 surrounded by anions: energy decomposition analysis of nuclear wave functions dagger. Physical Chemistry Chemical Physics 2021, 23 (16), 9785-9803.

48. Zhou, F.;  Liu, Y.;  Wang, Z.;  Yang, Q.; Zheng, B., Probing Au center dot center dot center dot O and Au center dot center dot center dot P regium bonding interaction in AuX (X = F, Cl, Br)center dot center dot center dot RPHOH (R = CH3, F, CF3, NH2, CN) complexes. Computational and Theoretical Chemistry 2020, 1179.

49. Zheng, H.-f.;  Xu, J.; Ding, Y.-h., A sixteen-valence-electron carbon-group 13 family with global penta-atomic planar tetracoordinate carbon: an ionic strategy. Physical Chemistry Chemical Physics 2020, 22 (7), 3975-3982.

50. Zhao, J.;  Ji, T.;  Xiao, X.;  Wang, X.;  Beckers, H.; Riedel, S., Charge-Inverted Hydrogen-Bridged Bond in HCa(mu-H)(3)E (E = Si, Ge, and Sn): Matrix Isolation Infrared Spectroscopic and Theoretical Studies. Inorganic Chemistry 2020, 59 (19), 14355-14366.

51. Zhao, D.-X.;  Zhao, J.;  Liu, X.-N.;  Li, J.-Y.; Yang, Z.-Z., Investigation of the hydrogen, halogen and pnicogen dimers by means of molecular face calculated by ab initio method. Theoretical Chemistry Accounts 2020, 139 (3).

52. Zhang, Z.;  Lu, T.;  Ding, L.;  Wang, G.;  Wang, Z.;  Zheng, B.;  Liu, Y.; Ding, X. L., Cooperativity effects between regium-bonding and pnicogen-bonding interactions in ternary MF center dot center dot center dot PH3O center dot center dot center dot MF (M = Cu, Ag, Au): an ab initio study. Molecular Physics 2020, 118 (24).

53. Yu, D.;  Wu, D.;  Liu, J.-Y.;  Li, Y.; Sun, W.-M., Unveiling the potential of superalkali cation Li-3(+) for capturing nitrogen. Physical Chemistry Chemical Physics 2020, 22 (45), 26536-26543.

54. Yu, D.;  Wu, D.;  Liu, J.-Y.;  Li, S.-Y.; Li, Y., On single-electron magnesium bonding formation and the effect of methyl substitution. Rsc Advances 2020, 10 (57), 34413-34420.

55. Yang, Q.;  Yao, X.; Yang, X., Influence of N-Base and O-Base Hybridization on Triel Bonds. Acs Omega 2020, 5 (33), 21300-21308.

56. Yang, Q.;  Chi, Z.;  Li, Q.; Scheiner, S., Effect of carbon hybridization in C-F bond as an electron donor in triel bonds. Journal of Chemical Physics 2020, 153 (7).

57. Yang, M.;  Zhang, H.;  Jia, Y.;  Yin, B.; Luo, Z., Charge-Sensitive Cluster-pi Interactions Cause Altered Reactivity of Al-n(+/-,0) Clusters with Benzene: Enhanced Stability of Al(13)(+)Bz. Journal of Physical Chemistry A 2020, 124 (20), 4087-4094.

58. Yang, J.;  Yu, Q.;  Yang, F.-L.;  Lu, K.;  Yan, C.-X.;  Dou, W.;  Yang, L.; Zhou, P.-P., Competition and cooperativity of hydrogen-bonding and tetrel-bonding interactions involving triethylene diamine (DABCO), H2O and CO2 in air. New Journal of Chemistry 2020, 44 (6), 2328-2338.

59. Wang, R.;  Wang, Z.;  Yu, X.; Li, Q., Synergistic and Diminutive Effects between Regium and Aerogen Bonds. Chemphyschem 2020, 21 (21), 2426-2431.

60. Wang, R.;  Liu, H.;  Li, Q.; Scheiner, S., XeMIDLINE HORIZONTAL ELLIPSISchalcogen aerogen bond. Effect of substituents and size of chalcogen atom. Physical Chemistry Chemical Physics 2020, 22 (7), 4115-4121.

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100. Branzanic, A. M. V.;  Ryde, U.; Silaghi-Dumitrescu, R., Importance of the iron-sulfur component and of the siroheme modification in the resting state of sulfite reductase. Journal of Inorganic Biochemistry 2020, 203.

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113. Zahl, M. G.;  Saethre, L. J.;  Thomas, T. D.; Borve, K. J., Carbocation stability as predictor for electrophilic addition of HCl to chlorinated ethenes and propenes in the gas phase. Journal of Physical Organic Chemistry 2019, 32 (4).

114. Yang, M.;  Wu, H.;  Huang, B.; Luo, Z., Cluster-pi Interactions Cause Size-Selective Reactivity of Cationic Silver Clusters with Acetylene: The Distinctive Ag-7(+) C2H2. Journal of Physical Chemistry A 2019, 123 (32), 6921-6926.

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117. Wang, R.;  Yang, S.; Li, Q., Coinage-Metal Bond between 1.1.1 Propellane and M-2/MCl/MCH3 (M = Cu, Ag, and Au): Cooperativity and Substituents. Molecules 2019, 24 (14).

118. Wang, L.;  Li, X.;  Zeng, Y.;  Meng, L.; Zhang, X., Enhancing effects of pi-hole tetrel bonds on the sigma-hole interactions in complexes involving F2TO (T=Si, Ge, Sn). Structural Chemistry 2019, 30 (4), 1301-1313.

119. Wan, B.;  Yu, D.;  Zhao, D.;  Rong, C.; Liu, S., Nature and origin of gamma-gauche effect in sulfoxides: A density functional theory and information-theoretic approach study. Chemical Physics Letters 2019, 730, 451-459.

120. Tupikina, E. Y.;  Denisov, G. S.; Tolstoy, P. M., Anticooperativity of FH center dot center dot center dot Cl- hydrogen bonds in FH)(n)Cl (-) clusters (n=1 horizontal ellipsis 6). Journal of Computational Chemistry 2019, 40 (32), 2858-2867.

121. Tang, Z.;  Jiang, Z.;  Chen, H.;  Su, P.; Wu, W., Energy decomposition analysis based on broken symmetry unrestricted density functional theory. Journal of Chemical Physics 2019, 151 (24).

122. Stohr, M.;  Van Voorhis, T.; Tkatchenko, A., Theory and practice of modeling van der Waals interactions in electronic-structure calculations. Chemical Society Reviews 2019, 48 (15), 4118-4154.

123. Shiekh, B. A.;  Kaur, D.; Kaur, R., Probing non-covalent interactions of phosphine and arsine derivatives: an energy decomposition analysis using localized molecular orbitals. Structural Chemistry 2019, 30 (6), 2191-2204.

124. Sheng, X.;  Song, X.;  Ngwenya, C. A.;  Wang, Y.;  Gao, X.; Zhao, H., Impact of neutral and acidic species on cycloalkenes nucleation. Structural Chemistry 2019, 30 (4), 1415-1426.

125. Shakirova, E. I.; Kuznetsov, V. V., Effect of Chemical Composition of Fullerenes on Structure and Internal Rotation Barrier of Encapsulated Amminoborane Molecule. Russian Journal of General Chemistry 2019, 89 (11), 1712-1718.

126. Shakirova, E. I.; Kuznetsov, V. V., Effect of Chemical Composition of Fullerenes on the Structure and Internal Rotation Barrier of Encapsulated Ammonia Borane Molecule. Russian Journal of General Chemistry 2019, 89 (11), 2229-2234.

127. Sarkar, S.;  Monu; Bandyopadhyay, B., Cooperative nature of the sulfur centered hydrogen bond: investigation of (H2S)(n) (n=2-4) clusters using an affordable yet accurate level of theory. Physical Chemistry Chemical Physics 2019, 21 (45), 25439-25448.

128. Saini, J.; Viswanathan, K. S., From the propargyl alcohol-water complex to the propargyl alcohol dimer: where does the propargyl alcohol-methanol complex fit in? New Journal of Chemistry 2019, 43 (9), 3969-3980.

129. Sahoo, D. K.;  Jena, S.;  Dutta, J.;  Rana, A.; Biswal, H. S., Nature and Strength of M-H center dot center dot center dot S and M-H center dot center dot center dot Se (M = Mn, Fe, & Co) Hydrogen Bond. Journal of Physical Chemistry A 2019, 123 (11), 2227-2236.

130. Rong, C.;  Zhao, D.;  Zhou, T.;  Liu, S.;  Yu, D.; Liu, S., Homogeneous Molecular Systems are Positively Cooperative, but Charged Molecular Systems are Negatively Cooperative. Journal of Physical Chemistry Letters 2019, 10 (8), 1716-1721.

131. Patra, S. G., Basicity of N-heterocyclic carbene and its main-group analogues. Computational and Theoretical Chemistry 2019, 1164.

132. Nicolai Petelski, A.;  Carina Pamies, S.;  Gabriel Sejas, A.;  Maria Peruchena, N.; Laura Sosa, G., Impact of confinement in multimolecular inclusion compounds of melamine and cyanuric acid. Physical Chemistry Chemical Physics 2019, 21 (16), 8205-8214.

133. Mondal, A.;  Hatua, K.; Nandi, P. K., Second hyperpolarizability of diffuse-electron compounds M-NH3, M-NLi3 and M-NLi3-M of alkaline earth metals: Effect of lithiation. Journal of Molecular Graphics & Modelling 2019, 88, 81-91.

134. Mishra, K. K.;  Singh, S. K.;  Kumar, S.;  Singh, G.;  Sarkar, B.;  Madhusudhan, M. S.; Das, A., Water-Mediated Selenium Hydrogen-Bonding in Proteins: PDB Analysis and Gas-Phase Spectroscopy of Model Complexes. Journal of Physical Chemistry A 2019, 123 (28), 5995-6002.

135. Melengate, G. S.;  Quattrociocchi, D. G. S.;  Siqueira Junior, J. M.;  Stoyanov, S. R.;  Costa, L. M.; Ferreira, G. B., DFT Study of the Interaction between the Ni2+ and Zn2+ Metal Cations and the 1,2-Dithiolene Ligands: Electronic, Geometric and Energetic Analysis. Journal of the Brazilian Chemical Society 2019, 30 (6), 1161-1177.

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137. Matczak, P.;  Mloston, G.;  Hamera-Faldyga, R.;  Gorls, H.; Weigand, W., Structure of Diferrocenyl Thioketone: From Molecule to Crystal. Molecules 2019, 24 (21).

138. Matczak, P., N -> Sn coordination in the complexes of tin halides with pyridine: A comparison between Sn(II) and Sn(IV). Applied Organometallic Chemistry 2019, 33 (4).

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147. Hou, M.-C.;  Yang, S.-B.;  Li, Q.-Z.;  Cheng, J.-B.;  Li, H.-B.; Liu, S.-F., Tetrel Bond between 6-OTX3-Fulvene and NH3: Substituents and Aromaticity. Molecules 2019, 24 (1).

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149. Hou, M.;  Jin, K.;  Li, Q.; Liu, S., Systematic study of the substitution effect on the tetrel bond between 1,4-diazabicyclo 2.2.2 octane and TH3X. Rsc Advances 2019, 9 (32), 18459-18466.

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151. Gonzalez, R.; Mroginski, M. A., Fully Quantum Chemical Treatment of Chromophore-Protein Interactions in Phytochromes. Journal of Physical Chemistry B 2019, 123 (46), 9819-9830.

152. Gochhayat, J. K.;  Dey, A.; Pathak, A. K., An ab iniio study on the micro-solvation of amino acids: On the number of water molecules necessary to stabilize the zwitter ion. Chemical Physics Letters 2019, 716, 93-101.

153. Friedman, R., Simulations of Biomolecules in Electrolyte Solutions. Advanced Theory and Simulations 2019, 2 (4).

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157. Dong, W.;  Niu, B.;  Liu, S.;  Cheng, J.;  Liu, S.; Li, Q., Comparison of sigma-/pi-Hole Tetrel Bonds between TH3F/F2TO and H2CX (X=O, S, Se). Chemphyschem 2019, 20 (4), 627-635.

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172. Zhang, J.;  Wei, Y.;  Li, W.;  Cheng, J.; Li, Q., Triel-hydride triel bond between ZX(3) (Z = B and Al; X = H and Me) and THMe3 (T = Si, Ge and Sn). Applied Organometallic Chemistry 2018, 32 (7).

173. Zalesny, R.;  Medved, M.;  Gora, R. W.;  Reis, H.; Luis, J. M., Partitioning of interaction-induced nonlinear optical properties of molecular complexes. I. Hydrogen-bonded systems. Physical Chemistry Chemical Physics 2018, 20 (30), 19841-19849.

174. Yang, F.-L.;  Yang, X.;  Wu, R.-Z.;  Yan, C.-X.;  Yang, F.;  Ye, W.;  Zhang, L.-W.; Zhou, P.-P., Intermolecular interactions between sigma- and pi-holes of bromopentafluorobenzene and pyridine: computational and experimental investigations. Physical Chemistry Chemical Physics 2018, 20 (16), 11386-11395.

175. Yang, F.-L.;  Lu, K.;  Yang, X.;  Yan, C.-X.;  Wang, R.;  Ye, W.;  Zhou, P.-P.; Yang, Z., Computational investigations of intermolecular interactions between electron-accepting bromo- and iodo-pentafluorobenzene and electron-donating furan and thiophene. New Journal of Chemistry 2018, 42 (24), 20101-20112.

176. Xu, P.;  Guidez, E. B.;  Bertoni, C.; Gordon, M. S., Perspective: Ab initio force field methods derived from quantum mechanics. Journal of Chemical Physics 2018, 148 (9).

177. Xu, M.;  Zhang, B.;  Wang, Q.;  Yuan, Y.;  Sun, L.; Huang, Z., THEORETICAL STUDY ON THE HYDROGEN BONDING INTERACTIONS IN PARACETAMOL-WATER COMPLEXES. Journal of the Chilean Chemical Society 2018, 63 (1), 3788-3794.

178. Xu, H.-L.;  Li, Q.-Z.; Scheiner, S., Effect of Magnesium Bond on the Competition Between Hydrogen and Halogen Bonds and the Induction of Proton and Halogen Transfer. Chemphyschem 2018, 19 (12), 1456-1464.

179. Wuttke, A.;  Feldt, M.; Mata, R. A., All That Binds Is Not Gold-The Relative Weight of Aurophilic Interactions in Complex Formation. Journal of Physical Chemistry A 2018, 122 (34), 6918-6925.

180. Wei, Y.;  Li, Q.; Scheiner, S., The pi-Tetrel Bond and its Influence on Hydrogen Bonding and Proton Transfer. Chemphyschem 2018, 19 (6), 736-743.

181. Wei, Y.; Li, Q., Comparison for sigma-hole and pi-hole tetrel-bonded complexes involving cyanoacetaldehyde. Molecular Physics 2018, 116 (2), 222-230.

182. Wang, J.;  Sun, Z.;  Meng, L.; Zeng, Y., ClEe as the halogen bond acceptor: studies on strong halogen bonds. Structural Chemistry 2018, 29 (2), 503-511.

183. Walters, E. T.;  Mohebifar, M.;  Johnson, E. R.; Rowley, C. N., Evaluating the London Dispersion Coefficients of Protein Force Fields Using the Exchange-Hole Dipole Moment Model. Journal of Physical Chemistry B 2018, 122 (26), 6690-6701.

184. Waite, S. L.;  Li, H.; Page, A. J., NO2 Solvation Structure in Choline Chloride Deep Eutectic Solvents-The Role of the Hydrogen Bond Donor. Journal of Physical Chemistry B 2018, 122 (15), 4336-4344.

185. Verma, K.; Viswanathan, K. S., "A Tale of Two Structures": The Stacks and Ts of Borazine and Benzene Hetero and Homo Dimers. Chemistryselect 2018, 3 (3), 864-873.

186. Ulman, K.;  Busch, S.; Hassanali, A. A., Quantum mechanical effects in zwitterionic amino acids: The case of proline, hydroxyproline, and alanine in water. Journal of Chemical Physics 2018, 148 (22).

187. Toepfer, K.; Tremblay, J. C., First-Principle Investigations of the Interaction between CO and O-2 with Group 11 Atoms on a Defect-Free MgO(001) Surface. Journal of Physical Chemistry A 2018, 122 (8), 2307-2317.

188. Thomas, S. P.;  Spackman, P. R.;  Jayatilaka, D.; Spackman, M. A., Accurate Lattice Energies for Molecular Crystals from Experimental Crystal Structures. Journal of Chemical Theory and Computation 2018, 14 (3), 1614-1623.

189. Tang, H.-f.;  Zhong, H.;  Zhang, L.-l.;  Gong, M.-x.;  Song, S.-q.; Tian, Q.-p., Theoretical investigations into the intermolecular hydrogen-bonding interactions of N-(hydroxymethyl)acetamide dimers. Journal of Molecular Modeling 2018, 24 (6).

190. Sugimura, N.;  Igarashi, Y.;  Aoyama, R.; Shibue, T., Theoretical study of charge-remote fragmentation along the reaction coordinate of 1,4-hydrogen elimination in the gas-phase: Energy barrier and mechanism. Chemical Physics Letters 2018, 691, 336-340.

191. Stojanovic, M.; Baranac-Stojanovic, M., Analysis of Stability and (Anti)aromaticity of BN-Dibenzo a, e pentalenes. European Journal of Organic Chemistry 2018, 2018 (45), 6230-6240.

192. Stasyuk, O. A.;  Sedlak, R.;  Guerra, C. F.; Hobza, P., Comparison of the DFT-SAPT and Canonical EDA Schemes for the Energy Decomposition of Various Types of Noncovalent Interactions. Journal of Chemical Theory and Computation 2018, 14 (7), 3440-3450.

193. Sproviero, E. M., Intramolecular Natural Energy Decomposition Analysis: Applications to the Rational Design of Foldamers. Journal of Computational Chemistry 2018, 39 (20), 1367-1386.

194. Spackman, M. A., Intermolecular interactions in crystals of small unsubstituted cyclic ethers and substituted epoxides. Zeitschrift Fur Kristallographie-Crystalline Materials 2018, 233 (9-10), 641-648.

195. Si, M. K.; Ganguly, B., Exploring the origin and magnitude of tetrasulfur tetranitrogen interaction with pi-ring systems using first principle calculations. Chemical Physics Letters 2018, 713, 160-165.

196. Sheng, X.;  Jiang, X.;  Zhao, H.;  Wan, D.;  Liu, Y.;  Ngwenya, C. A.; Du, L., FTIR study of hydrogen bonding interaction between fluorinated alcohol and unsaturated esters. Spectrochimica Acta Part a-Molecular and Biomolecular Spectroscopy 2018, 198, 239-247.

197. Shen, S.;  Zeng, Y.;  Li, X.;  Meng, L.; Zhang, X., Insight into the -hole center dot center dot center dot-electrons tetrel bonds between F(2)ZO (Z=C, Si, Ge) and unsaturated hydrocarbons. International Journal of Quantum Chemistry 2018, 118 (8).

198. Pontes, R. M., Theoretical perspectives on carbocation chemistry from energy decomposition analysis. Theoretical Chemistry Accounts 2018, 137 (4).

199. Pontes, R. M., Basicity of amines and some related compounds from energy decomposition analysis. Computational and Theoretical Chemistry 2018, 1140, 63-72.

200. Ponce-Vargas, M.; Munoz-Castro, A., Stabilizing Role of Halide Ions in Endohedral 20 Silafulleranes: Insights from DFT Calculations toward Silicon Nanocages. Journal of Physical Chemistry C 2018, 122 (23), 12551-12558.

201. Patra, S. G., Lewis acidity of benzene in half-sandwich ruthenium arene complex. A computational study. Computational and Theoretical Chemistry 2018, 1136, 34-48.

202. Pathak, A. K.; Bandyopadhy, T., Dynamic Mechanism of a Fluorinated Oxime Reactivator Unbinding from AChE Gorge in Polarizable Water. Journal of Physical Chemistry B 2018, 122 (14), 3876-3888.

203. Papendick, M.;  Feil, C. M.;  Nieger, M.; Gudat, D., Steric Control in Reactions of N-Heterocyclic Phosphorus Electrophiles with Pentacarbonyl Manganate(-I). Zeitschrift Fur Anorganische Und Allgemeine Chemie 2018, 644 (17), 1006-1010.

204. Paez Meza, M.;  Perez Sotelo, D.;  Vergara Hernandez, M.;  Arciria Pico, E.; Figueredo Lopez, S., Viscometric, thermodynamic and theoretical DFT studies of DL-2-aminobutyric acid in aqueous sodium nitrate solutions at different temperatures. Journal of Molecular Liquids 2018, 271, 599-609.

205. Mukhopadhyay, D. P.;  Biswas, S.;  Chattopadhyay, A.; Chakraborty, T., Conformational Preference Determined by C-H center dot center dot center dot pi Interaction of an O-H center dot center dot center dot O Hydrogen-Bonded Binary Complex of p-Fluorophenol with 2,5-Dihydrofuran: A Laser-Induced Fluorescence Spectroscopy Study. Journal of Physical Chemistry A 2018, 122 (15), 3787-3797.

206. Mazmanian, K.;  Dudev, T.; Lim, C., How First Shell-Second Shell Interactions and Metal Substitution Modulate Protein Function. Inorganic Chemistry 2018, 57 (22), 14052-14061.

207. Matczak, P., Tuning of non-covalent interactions involving a halogen atom that plays the role of Lewis acid and base simultaneously. Molecular Physics 2018, 116 (3), 338-350.

208. Mao, Y.;  Head-Gordon, M.; Shao, Y., Unraveling substituent effects on frontier orbitals of conjugated molecules using an absolutely localized molecular orbital based analysis. Chemical Science 2018, 9 (45), 8598-8607.

209. Malladi, S.;  Yarasi, S.; Sastry, G. N., Exploring the potential of iron to replace ruthenium in photosensitizers: a computational study. Journal of Molecular Modeling 2018, 24 (12).

210. Luis Casals-Sainz, J.;  Jimenez-Gravalos, F.;  Costales, A.;  Francisco, E.; Martin Pendas, A., Beryllium Bonding in the Light of Modern Quantum Chemical Topology Tools. Journal of Physical Chemistry A 2018, 122 (3), 849-858.

211. Li, Y.; Xu, Z., Competition between tetrel bond and pnicogen bond in complexes of TX3-ZX(2) and NH3. Journal of Molecular Modeling 2018, 24 (9).

212. Li, J.;  Wang, Y.;  An, L.;  Chen, J.; Yao, L., Direct Observation of CH/CH van der Waals Interactions in Proteins by NMR. Journal of the American Chemical Society 2018, 140 (9), 3194-3197.

213. Kuznetsov, V. V., Ammonia Borane in Nanotubes: The Preference of Eclipsed Conformation. Russian Journal of Inorganic Chemistry 2018, 63 (8), 1069-1075.

214. Karir, G.;  Kumar, G.;  Kar, B. P.; Viswanathan, K. S., Multiple Hydrogen Bond Tethers for Grazing Formic Acid in Its Complexes with Phenylacetylene. Journal of Physical Chemistry A 2018, 122 (8), 2046-2059.

215. Jong, K.;  Ansari, N.;  Grisanti, L.; Hassanali, A., Understanding the quantum mechanical properties of hydrogen bonds in solvated biomolecules from cluster calculations. Journal of Molecular Liquids 2018, 263, 501-509.

216. Jara-Cortes, J.;  Landeros-Rivera, B.; Hernandez-Trujillo, J., Unveiling the role of intra and interatomic interactions in the energetics of reaction schemes: a quantum chemical topology analysis. Physical Chemistry Chemical Physics 2018, 20 (43), 27558-27570.

217. Huang, Y.-J.;  Chang, R.; Zhu, Q.-J., Synthesis and Characterization of a Molecularly Imprinted Polymer of Spermidine and the Exploration of Its Molecular Recognition Properties. Polymers 2018, 10 (12).

218. Hou, J.-H.;  Wu, D.;  Liu, J.-Y.;  Li, S.-Y.;  Yu, D.; Li, Y., The effect of hydration on the electronic structure and stability of the superalkali cation Li-3(+). Physical Chemistry Chemical Physics 2018, 20 (22), 15174-15182.

219. Hosseini, S. M.; Zabardasti, A., Two and Three-Body Interactions between CO, H2O, and HClO4. Iranian Journal of Chemistry & Chemical Engineering-International English Edition 2018, 37 (6), 169-177.

220. Hatua, K.;  Mondal, A.; Nandi, P. K., Static second hyperpolarizability of inverse sandwich compounds (M-1-C5H5-M-2) of alkali (M-1 = Li, Na, K) and alkaline earth metals (M-2 = Be, Mg, Ca). Physical Chemistry Chemical Physics 2018, 20 (19), 13331-13339.

221. Hatua, K.;  Mondal, A.;  Banerjee, P.; Nandi, P. K., Diffuse electron of alkali metals (Li, Na, K) or diffuse electron pair of alkaline earth metals (Be, Mg, Ca) which predict larger second hyperpolarizability? A comprehensive study of M center dot center dot center dot NH3 model compounds. Chemical Physics Letters 2018, 692, 160-165.

222. Gonthier, J. F.;  Thirman, J.; Head-Gordon, M., Understanding Non-Covalent Interactions: Correlated Energy Decomposition Analysis and Applications to Halogen Bonding. Chimia 2018, 72 (4), 193-198.

223. Ghahremanpour, M. M.;  van Maaren, P. J.;  Caleman, C.;  Hutchison, G. R.; van der Spoel, D., Polarizable Drude Model with s-Type Gaussian or Slater Charge Density for General Molecular Mechanics Force Fields. Journal of Chemical Theory and Computation 2018, 14 (11), 5553-5566.

224. Ge, Q.;  Mao, Y.; Head-Gordon, M., Energy decomposition analysis for exciplexes using absolutely localized molecular orbitals. Journal of Chemical Physics 2018, 148 (6).

225. Ge, Q.; Head-Gordon, M., Energy Decomposition Analysis for Excimers Using Absolutely Localized Molecular Orbitals within Time-Dependent Density Functional Theory and Configuration Interaction with Single Excitations. Journal of Chemical Theory and Computation 2018, 14 (10), 5156-5168.

226. Fuss, D.;  Wu, Y. Q.;  Grossi, M. R.;  Hollett, J. W.; Wood, T. E., Effect of the tether length upon Truce-Smiles rearrangement reactions. Journal of Physical Organic Chemistry 2018, 31 (1).

227. Fedorov, D. G.; Kitaura, K., Pair Interaction Energy Decomposition Analysis for Density Functional Theory and Density-Functional Tight-Binding with an Evaluation of Energy Fluctuations in Molecular Dynamics. Journal of Physical Chemistry A 2018, 122 (6), 1781-1795.

228. Farrokhpour, H.;  Ghandehari, M.; Eskandari, K., ONIOM DFT study of the adsorption of cytosine on the Au/Ag and Ag/Au bimetallic nanosurfaces: The effect of sublayer. Applied Surface Science 2018, 457, 712-725.

229. Eskandari, K.; Ebadinejad, F., Metal-ligand bond directionality in the M-2-NH3 complexes (M = Cu, Ag and Au). Molecular Physics 2018, 116 (10), 1369-1376.

230. Duarte, D. J. R.;  Buralli, G. J.; Peruchena, N. M., Is sigma-hole an electronic exchange channel in YX center dot center dot center dot CO interactions? Chemical Physics Letters 2018, 710, 113-117.

231. Drici, N., Analysis of polarization in hydrogen bonded complexes: An asymptotic projection approach. Chemical Physics Letters 2018, 696, 1-7.

232. Dong, W.;  Wang, Y.;  Yang, X.;  Cheng, J.; Li, Q., Dual function of the boron center of BH(CO)(2)/BH(N-2)(2) in halogen- and triel-bonded complexes with hypervalent halogens. Journal of Molecular Graphics & Modelling 2018, 84, 118-124.

233. Dong, W.;  Li, Q.; Scheiner, S., Comparative Strengths of Tetrel, Pnicogen, Chalcogen, and Halogen Bonds and Contributing Factors. Molecules 2018, 23 (7).

234. Das, A. K.;  Demerdash, O. N.; Head-Gordon, T., Improvements to the AMOEBA Force Field by Introducing Anisotropic Atomic Polarizability of the Water Molecule. Journal of Chemical Theory and Computation 2018, 14 (12), 6722-6733.

235. Costa, M. P. M.;  Prates, L. M.;  Baptista, L.;  Cruz, M. T. M.; Ferreira, I. L. M., Interaction of polyelectrolyte complex between sodium alginate and chitosan dimers with a single glyphosate molecule: A DFT and NBO study. Carbohydrate Polymers 2018, 198, 51-60.

236. Chen, H.;  Soubra-Ghaoui, C.;  Zhu, Z.;  Li, S.;  Albright, T. A.; Cai, C., Isolation of an acetylide-Cu-3(I)-tris(triazolylmethyl)amine complex active in the CuAAC reaction. Journal of Catalysis 2018, 361, 407-413.

237. Caldeweyher, E.; Brandenburg, J. G., Simplified DFT methods for consistent structures and energies of large systems. Journal of Physics-Condensed Matter 2018, 30 (21).

238. Bhandary, S.;  Sirohiwal, A.;  Kadu, R.;  Kumar, S.; Chopra, D., Dispersion Stabilized Se/Te center dot center dot center dot pi Double Chalcogen Bonding Synthons in in Situ Cryocrystallized Divalent Organochalcogen Liquids. Crystal Growth & Design 2018, 18 (7), 3734-3739.

239. Aono, S.; Sakaki, S., QM/MM Approach to Isomerization of Ruthenium(II) Sulfur Dioxide Complex in Crystal; Comparison with Solution and Gas Phases. Journal of Physical Chemistry C 2018, 122 (36), 20701-20716.

240. Alodia, N.;  Jaganade, T.; Priyakumar, U. D., Quantum mechanical investigation of the nature of nucleobase-urea stacking interaction, a crucial driving force in RNA unfolding in aqueous urea. Journal of Chemical Sciences 2018, 130 (11).

241. Zheng, J.-J.;  Kusaka, S.;  Matsuda, R.;  Kitagawa, S.; Sakaki, S., Characteristic Features of CO2 and CO Adsorptions to Paddle-Wheel type Porous Coordination Polymer. Journal of Physical Chemistry C 2017, 121 (35), 19129-19139.

242. Zhao, H.;  Tang, S.;  Xu, X.; Du, L., Hydrogen Bonding Interaction between Atmospheric Gaseous Amides and Methanol. International Journal of Molecular Sciences 2017, 18 (1).

243. Zhao, H.;  Tang, S.; Du, L., Hydrogen bond docking site competition in methyl esters. Spectrochimica Acta Part a-Molecular and Biomolecular Spectroscopy 2017, 181, 122-130.

244. Zhao, H.;  Jiang, X.; Du, L., Contribution of methane sulfonic acid to new particle formation in the atmosphere. Chemosphere 2017, 174, 689-699.

245. Zhao, H.; Du, L., Atmospheric implication of the hydrogen bonding interaction in hydrated clusters of HONO and dimethylamine in the nighttime. Environmental Science-Processes & Impacts 2017, 19 (1), 65-77.

246. Zhang, Y.;  Huang, H.;  Liang, Z.;  Liu, H.;  Yi, L.;  Zhang, J.;  Zhang, Z.;  Zhong, C.;  Huang, Y.; Ye, G., Microscopic progression in the free radical addition reaction: modeling, geometry, energy, and kinetics. Journal of Molecular Modeling 2017, 23 (3).

247. Zeng, Q.;  Ma, Y.;  Li, J.; Zhang, C., Energy decomposition of intermolecular interactions in energetic co-crystals. Crystengcomm 2017, 19 (19), 2687-2694.

248. Zaboli, M.; Raissi, H., DFT and MD study of adsorption sensitivity of aluminium phosphide nanotube towards some air pollutant gas molecules. Molecular Simulation 2017, 43 (9), 675-690.

249. Yuan, K.;  Zhao, R.-S.;  Zheng, J.-J.;  Zheng, H.;  Nagase, S.;  Zhao, S.-D.;  Liu, Y.-Z.; Zhao, X., Van Der Waals Heterogeneous Layer-Layer Carbon Nanostructures Involving pi center dot center dot center dot H-C-C-H center dot center dot center dot pi center dot center dot center dot H-C-C-H Stacking Based on Graphene and Graphane Sheets. Journal of Computational Chemistry 2017, 38 (10), 730-739.

250. Yang, X.;  Yang, F.;  Wu, R.-Z.;  Yan, C.-X.;  Zhou, D.-G.;  Zhou, P.-P.; Yao, X., Linear sigma-hole center dot center dot center dot C equivalent to O center dot center dot center dot sigma-hole intermolecular interactions between carbon monoxide and dihalogen molecules XY (X, Y= Cl, Br). Journal of Molecular Graphics & Modelling 2017, 76, 419-428.

251. Xu, H.;  Cheng, J.;  Yang, X.;  Liu, Z.;  Li, W.; Li, Q., Comparison of sigma-Hole and -Hole Tetrel Bonds Formed by Pyrazine and 1,4-Dicyanobenzene: The Interplay between Anion- and Tetrel Bonds. Chemphyschem 2017, 18 (18), 2442-2450.

252. Wei, Y.-X.;  Li, H.-B.;  Cheng, J.-B.;  Li, W.-Z.; Li, Q.-Z., Prominent enhancing effects of substituents on the strength of pi...sigma-hole tetrel bond. International Journal of Quantum Chemistry 2017, 117 (23).

253. Wei, Y.;  Cheng, J.;  Li, W.; Li, Q., Regulation of coin metal substituents and cooperativity on the strength and nature of tetrel bonds. Rsc Advances 2017, 7 (73), 46321-46328.

254. Wang, Y.;  Li, X.;  Zeng, Y.;  Meng, L.; Zhang, X., Theoretical insights into the pi-hole interactions in the complexes containing triphosphorus hydride (P3H3) and its derivatives. Acta Crystallographica Section B-Structural Science Crystal Engineering and Materials 2017, 73, 195-202.

255. Wang, F.; Chatterjee, S., Dominant Carbons in trans- and cis-Resveratrol isomerization. Journal of Physical Chemistry B 2017, 121 (18), 4745-4755.

256. Verma, K.; Viswanathan, K. S., The borazine dimer: the case of a dihydrogen bond competing with a classical hydrogen bond. Physical Chemistry Chemical Physics 2017, 19 (29), 19067-19074.

257. Vallet, V.; Grenthe, I., Structure and Bonding in Uranyl(VI) Peroxide and Crown Ether Complexes; Comparison of Quantum Chemical and Experimental Data. Inorganic Chemistry 2017, 56 (24), 15231-15240.

258. Thirman, J.; Head-Gordon, M., Efficient Implementation of Energy Decomposition Analysis for Second-Order Moller-Plesset Perturbation Theory and Application to Anion-pi Interactions. Journal of Physical Chemistry A 2017, 121 (3), 717-728.

259. Takeuchi, J.; Takeda, K., Theoretical possibility of the chiral recognition of amino acids by a peptide nanoring. Computational and Theoretical Chemistry 2017, 1118, 53-64.

260. Sugimura, N.;  Igarashi, Y.;  Aoyama, R.; Shibue, T., Energy decomposition analysis of the interactions in adduct ions of acetophenone and Na+, NH4+ and H+ in the gas phase. Chemical Physics Letters 2017, 684, 20-23.

261. Sugimura, N.;  Igarashi, Y.;  Aoyama, R.; Shibue, T., Energy-decomposition analysis of ion-neutral complexes along reaction coordinates of unimolecular proton-transfer reaction in gas phase: Comparison between 2-butanol radical ion and protonated 2-ethoxypropane ion. Chemical Physics Letters 2017, 686, 124-130.

262. Souri, M.; Mohammadi, A. K., Investigation of solvent effect on adenine-thymine base pair interaction. Journal of Molecular Liquids 2017, 230, 169-174.

263. Soleimannejad, J.;  Sedghiniya, S.;  Taghavi, T.;  Nazarnia, E.; Janczak, J., Synthesis, structural and theoretical study of two new proton transfer compounds based on diphenic acid. Journal of Molecular Structure 2017, 1147, 244-251.

264. Sieranski, T., Discovering the stacking landscape of a pyridine-pyridine system. Journal of Molecular Modeling 2017, 23 (12).

265. Sekhar, P.;  Ghosh, A.;  Joshi, M.; Ghanty, T. K., Noble Gas Encapsulated Endohedral Zintl Ions Ng@Pb-12(2-) and Ng@Sn-12(2-) (Ng = He, Ne, Ar, and Kr): A Theoretical Investigation. Journal of Physical Chemistry C 2017, 121 (21), 11932-11949.

266. Sedlak, R.; Rezac, J., Empirical D3 Dispersion as a Replacement for ab lnitio Dispersion Terms in Density Functional Theory-Based Symmetry-Adapted Perturbation Theory. Journal of Chemical Theory and Computation 2017, 13 (4), 1638-1646.

267. Schaub, T. A.;  Sure, R.;  Hampel, F.;  Grimme, S.; Kivala, M., Quantum Chemical Dissection of the Shortest P=OI Halogen Bond: The Decisive Role of Crystal Packing Effects. Chemistry-a European Journal 2017, 23 (24), 5687-5691.

268. Sarkar, S.;  Ramanathan, N.;  Gopi, R.; Sundararajan, K., Pyrrole multimers and pyrrole-acetylene hydrogen bonded complexes studied in N-2 and para-H-2 matrixes using matrix isolation infrared spectroscopy and ab initio computations. Journal of Molecular Structure 2017, 1149, 387-403.

269. Samanta, A. K.;  Banerjee, P.;  Bandyopadhyay, B.;  Pandey, P.; Chakraborty, T., Antagonistic Interplay Between an Intermolecular CH center dot center dot center dot O and an Intramolecular OH center dot center dot center dot O Hydrogen Bond in a 1:1 Complex Between 1,2-Cyclohexanedione and Chloroform: A Combined Matrix Isolation Infrared and Quantum Chemistry Study. Journal of Physical Chemistry A 2017, 121 (32), 6012-6020.

270. Sajid, H.;  Mahmood, T.; Ayub, K., An accurate comparative theoretical study of the interaction of furan, pyrrole, and thiophene with various gaseous analytes. Journal of Molecular Modeling 2017, 23 (10).

271. Roesel, S.;  Quanz, H.;  Logemann, C.;  Becker, J.;  Mossou, E.;  Canadillas-Delgado, L.;  Caldeweyher, E.;  Grimme, S.; Schreiner, P. R., London Dispersion Enables the Shortest Intermolecular Hydrocarbon H center dot center dot center dot H Contact. Journal of the American Chemical Society 2017, 139 (22), 7428-7431.

272. Radenkovic, S.;  Antic, M.;  Savic, N. D.; Glisic, B. D., The nature of the Au-N bond in gold(III) complexes with aromatic nitrogen-containing heterocycles: the influence of Au(III) ions on the ligand aromaticity. New Journal of Chemistry 2017, 41 (21), 12407-12415.

273. Quattrociocchi, D. S. G.;  Carneiro, J. W. d. M.;  Ferreira, G. B.;  Stoyanov, S. R.;  Damasceno, R. N.; da Costa, L. M., Design of Molecular Building Blocks for the Development of Nickel(II)-Chelating Agents. Chemistryselect 2017, 2 (17), 4617-4625.

274. Pontes, R. M.;  Basso, E. A.;  Martins, D. E.; Madeira, R. M., Acidities under the Perspective of Energy Decomposition Analysis. Journal of Physical Chemistry A 2017, 121 (26), 4993-5004.

275. Phipps, M. J. S.;  Fox, T.;  Tautermann, C. S.; Skylaris, C. K., Intuitive Density Functional Theory-Based Energy Decomposition Analysis for Protein-Ligand Interactions. Journal of Chemical Theory and Computation 2017, 13 (4), 1837-1850.

276. Perez, J. E.;  Kumar, M.;  Francisco, J. S.; Sinha, A., Oxygenate-Induced Tuning of Aldehyde-Amine Reactivity and Its Atmospheric Implications. Journal of Physical Chemistry A 2017, 121 (5), 1022-1031.

277. Pathak, A. K.; Bandyopadhyay, T., Unbinding of fluorinated oxime drug from the AChE gorge in polarizable water: a well-tempered metadynamics study. Physical Chemistry Chemical Physics 2017, 19 (7), 5560-5569.

278. Pastorczak, E.; Corminboeuf, C., Perspective: Found in translation: Quantum chemical tools for grasping non-covalent interactions. Journal of Chemical Physics 2017, 146 (12).

279. Okoshi, M.;  Yamada, Y.;  Komaba, S.;  Yamada, A.; Nakai, H., Theoretical Analysis of Interactions between Potassium Ions and Organic Electrolyte Solvents: A Comparison with Lithium, Sodium, and Magnesium Ions. Journal of the Electrochemical Society 2017, 164 (2), A54-A60.

280. Nochebuena, J.;  Cuautli, C.; Ireta, J., Origin of cooperativity in hydrogen bonding. Physical Chemistry Chemical Physics 2017, 19 (23), 15256-15263.

281. Miriyala, V. M.; Rezac, J., Description of Non-Covalent Interactions in SCC-DFTB Methods. Journal of Computational Chemistry 2017, 38 (10), 688-697.

282. Miriyala, V. M.;  Bhasi, P.;  Nhlabatsi, Z. P.; Sitha, S., Formation of a pre-reaction hydrogen-bonded complex and its significance in the potential energy surface of the OH + SO2 -> HOSO2 reaction: A computational study. Journal of Theoretical & Computational Chemistry 2017, 16 (5).

283. Marques, M. M.;  Rezende, C. A.;  Lima, G. C.;  Marques, A. C. S.;  Prado, L. D.;  Leal, K. Z.;  Rocha, H. V. A.;  Ferreira, G. B.; Resende, J. A. L. C., New solid forms of efavirenz: Synthesis, vibrational spectroscopy and quantum chemical calculations. Journal of Molecular Structure 2017, 1137, 476-484.

284. Mao, Y.;  Horn, P. R.; Head-Gordon, M., Energy decomposition analysis in an adiabatic picture. Physical Chemistry Chemical Physics 2017, 19 (8), 5944-5958.

285. Mackenzie, C. F.;  Spackman, P. R.;  Jayatilaka, D.; Spackman, M. A., CrystalExplorer model energies and energy frame-works: extension to metal coordination compounds, organic salts, solvates and open-shell systems. Iucrj 2017, 4, 575-587.

286. Luis Casalz-Sainz, J.;  Manuel Guevara-Vela, J.;  Francisco, E.;  Rocha-Rinza, T.; Martin Pendas, A., Where Does Electron Correlation Lie? Some Answers from a Real Space Partition. Chemphyschem 2017, 18 (24), 3553-3561.

287. Lu, B.;  Zhang, X.;  Meng, L.; Zeng, Y., Insight into pi-hole interactions containing the inorganic heterocyclic compounds S2N2/SN2P2. Journal of Molecular Modeling 2017, 23 (8).

288. Liu, Z.;  Trindle, C. O.;  Gu, Q.;  Wu, W.; Su, P., Unravelling hydrogen bonding interactions of tryptamine-water dimer from neutral to cation. Physical Chemistry Chemical Physics 2017, 19 (37), 25260-25269.

289. Liu, Y.-Z.;  Yuan, K.;  Liu, L.;  Yuan, Z.; Zhu, Y.-C., Anion Recognition Based on a Combination of Double-Dentate Hydrogen Bond and Double-Side Anion-pi Noncovalent Interactions. Journal of Physical Chemistry A 2017, 121 (4), 892-900.

290. Liu, M.;  Li, Q.; Scheiner, S., Comparison of tetrel bonds in neutral and protonated complexes of pyridineTF(3) and furanTF(3) (T = C, Si, and Ge) with NH3. Physical Chemistry Chemical Physics 2017, 19 (7), 5550-5559.

291. Liu, M.;  Li, Q.;  Li, W.; Cheng, J., Carbene tetrel-bonded complexes. Structural Chemistry 2017, 28 (3), 823-831.

292. Liu, L.;  Mao, S.;  Li, Q.;  Wang, X.;  Yang, M.; Li, L., Confinement of hydrogen and hydroxyl radicals in water cages: a density functional theory study. Rsc Advances 2017, 7 (24), 14537-14543.

293. Krishnakumar, P.; Maity, D. K., Theoretical studies on dimerization vs. microhydration of carboxylic acids. Computational and Theoretical Chemistry 2017, 1099, 185-194.

294. Karir, G.; Viswanathan, K. S., H-pi Landscape of the Phenylacetylene-HCl System: Does This Provide the Gateway to the Markovnikov Addition? Journal of Physical Chemistry A 2017, 121 (31), 5797-5808.

295. Jahangiri, S.; Mosey, N. J., Effects of reduced dimensionality on the properties of magnesium hydroxide and calcium hydroxide nanostructures. Physical Chemistry Chemical Physics 2017, 19 (3), 1963-1974.

296. Guidez, E. B.; Gordon, M. S., Dispersion Interactions in Water Clusters. Journal of Physical Chemistry A 2017, 121 (19), 3736-3745.

297. Gu, Q.;  Su, P.;  Xia, Y.;  Yang, Z.;  Trindle, C. O.; Knee, J. L., Quantitative probing of subtle interactions among H-bonds in alpha hydroxy carboxylic acid complexes. Physical Chemistry Chemical Physics 2017, 19 (36), 24399-24411.

298. Gu, Q.;  Shen, D.;  Tang, Z.;  Wu, W.;  Su, P.;  Xia, Y.;  Yang, Z.; Trindle, C. O., Dissection of H-bonding interactions in a glycolic acid-water dimer. Physical Chemistry Chemical Physics 2017, 19 (22), 14238-14247.

299. Goyal, S.;  Chattopadhyay, A.;  Kasavajhala, K.; Priyakumar, U. D., Role of Urea Aromatic Stacking Interactions in Stabilizing the Aromatic Residues of the Protein in Urea-Induced Denatured State. Journal of the American Chemical Society 2017, 139 (42), 14931-14946.

300. Gopi, R.;  Ramanathan, N.; Sundararajan, K., Experimental evidence for the blue-shifted hydrogen-bonded complexes of CHF3 with pi-electron donors. Spectrochimica Acta Part a-Molecular and Biomolecular Spectroscopy 2017, 181, 137-147.

301. Golub, I. E.;  Filippov, O. A.;  Gulyaeva, E. S.;  Gutsul, E. I.; Belkova, N. V., The interplay of proton accepting and hydride donor abilities in the mechanism of step-wise boron hydrides alcoholysis. Inorganica Chimica Acta 2017, 456, 113-119.

302. Giovannini, T.;  Lafiosca, P.; Cappelli, C., A General Route to Include Pauli Repulsion and Quantum Dispersion Effects in QM/MM Approaches. Journal of Chemical Theory and Computation 2017, 13 (10), 4854-4870.

303. Gao, Z.;  Ding, Y.;  Yang, W.; Han, W., DFT study of water adsorption on lignite molecule surface. Journal of Molecular Modeling 2017, 23 (1).

304. Gao, Z.; Ding, Y., DFT study of CO2 and H2O co-adsorption on carbon models of coal surface. Journal of Molecular Modeling 2017, 23 (6).

305. Galembeck, S. E.;  Caramori, G. F.;  Misturini, A.;  Garcia, L. C.; Orenha, R. P., Metal-Ligand Bonding Situation in Ruthenophanes Containing Multibridged Cyclophanes. Organometallics 2017, 36 (18), 3465-3470.

306. Fan, G.;  Li, R.;  Shang, Z.; Xu, X., Ph(R)IF center dot center dot center dot HF (R = Me, Et, iPr, tBu) interaction: A strong hydrogen bond between hypervalent iodine compounds and HF. Computational and Theoretical Chemistry 2017, 1118, 45-52.

307. Esrafili, M. D.; Mousavian, P., Mutual influence between triel bond and cation-pi interactions: an ab initio study. Molecular Physics 2017, 115 (23), 2999-3010.

308. Esrafili, M. D.;  Moharnrnadian-Sabet, F.; Vessally, E., An ab initio study on substituent and cooperative effects in bifurcated fluorine bonds. Molecular Physics 2017, 115 (3), 278-287.

309. Dognon, J.-P., Electronic structure theory to decipher the chemical bonding in actinide systems. Coordination Chemistry Reviews 2017, 344, 150-162.

310. de Lima Batista, A. P.;  de Oliveira-Filho, A. G. S.; Galembeck, S. E., Computationally Designed 1,2,4-Triazolylidene-Derived N-Heterocyclic Olefins for CO2 Capture, Activation, and Storage. Acs Omega 2017, 2 (1), 299-307.

311. Cordon, J.;  Jimenez-Oses, G.;  Lopez-de-Luzuriaga, J. M.; Monge, M., The key role of Au-substrate interactions in catalytic gold subnanoclusters. Nature Communications 2017, 8.

312. Chen, S.;  Ishii, J.;  Horiuchi, S.;  Yoshizawa-Fujita, M.; Izgorodina, E. I., Difference in chemical bonding between lithium and sodium salts: influence of covalency on their solubility dagger. Physical Chemistry Chemical Physics 2017, 19 (26), 17366-17372.

313. Carreno, A.;  Solis-Cespedes, E.;  Paez-Hernandez, D.; Arratia-Perez, R., Exploring the geometrical and optical properties of neutral rhenium (I) tricarbonyl complex of 1,10-phenanthroline-5,6-diol using relativistic methods. Chemical Physics Letters 2017, 685, 354-362.

314. Buralli, G. J.;  Duarte, D. J. R.;  Sosa, G. L.; Peruchena, N. M., Lewis acid-base behavior of hypervalent halogen fluorides in gas phase. Structural Chemistry 2017, 28 (6), 1823-1830.

315. Buralli, G. J.;  Duarte, D. J. R.;  Peruchena, N. M.; Alkorta, I., Simultaneous Occurrence of Quadruple Lewis Acid-Base Interactions between Selenium Atoms in Selenocarbonyl Dimers. Chemphyschem 2017, 18 (23), 3498-3503.

316. Begovic, N. N.;  Vasic, M. M.;  Blagojevic, V. A.;  Filipovic, N. R.;  Marinkovic, A. D.;  Malesevic, A.; Minic, D. M., Synthesis and thermal stability of cis-dichloro (E)-ethyl-2-(2-((8-hydroxyquinolin-2-il)methylene)hidraziny l)acetate-kappa(2) N -palladium(II) complex. Journal of Thermal Analysis and Calorimetry 2017, 130 (2), 701-711.

317. Becconi, O.;  Ahlstrand, E.;  Salis, A.; Friedman, R., Protein-ion Interactions: Simulations of Bovine Serum Albumin in Physiological Solutions of NaCl, KCl and LiCl. Israel Journal of Chemistry 2017, 57 (5), 403-412.

318. Baranac-Stojanovic, M.;  Stojanovic, M.; Aleksic, J., Theoretical study of azido gauche effect and its origin. New Journal of Chemistry 2017, 41 (11), 4644-4661.

319. Baranac-Stojanovic, M., 4-Electron B-N Monocycles: Stability and (Anti)aromaticity. European Journal of Organic Chemistry 2017, 2017 (34), 5163-5169.

320. Arokiyanathan, A. L.; Lakshmipathi, S., Molecular properties of metal difluorides and their interactions with CO2 and H2O molecules: a DFT investigation. Journal of Molecular Modeling 2017, 23 (12).

321. Ando, H.;  Tanaka, S.;  Matsumoto, K.; Nakao, Y., Theoretical study on steric deconjugation of poly(3-hexylthiophene) through bromination. Chemical Physics Letters 2017, 687, 60-65.

322. Algarra, A. G.; Basallote, M. G., Computational Insights Into the Reactivity at the Sulfur Atoms of M3S4 (M = Mo, W) Clusters: The Mechanism of 3+2 Cycloaddition With Alkynes. In Advances in Inorganic Chemistry, Vol 70: Inorganic Reaction Mechanisms, VanEldik, R.; Hubbard, C. D., Eds. 2017; Vol. 70, pp 311-342.

323. Algarra, A. G., Computational Insights into the S-3 Transfer Reaction: A Special Case of Double Group Transfer Reaction Featuring Bicyclically Delocalized Aromatic Transition State Geometries. Journal of Computational Chemistry 2017, 38 (22), 1966-1973.

324. Ahlstrand, E.;  Hermansson, K.; Friedman, R., Interaction Energies in Complexes of Zn and Amino Acids: A Comparison of Ab Initio and Force Field Based Calculations. Journal of Physical Chemistry A 2017, 121 (13), 2643-2654.

325. Abroushan, E.;  Zabaradsti, A.;  Farhadi, S.; Abodolmaleki, A., Pnicogen bond interaction between PF2Y (Y = -Cay degrees N, -Nay degrees C) with NH3, CH3OH, H2O, and HF molecules. Structural Chemistry 2017, 28 (6), 1843-1851.

326. Zhou, P.-P.;  Yang, X.;  Zhou, D.-G.; Liu, S., T-shaped phenol-benzene complexation driven by pi-involved noncovalent interactions. Theoretical Chemistry Accounts 2016, 135 (4).

327. Zhao, H.;  Zhang, Q.; Du, L., Hydrogen bonding in cyclic complexes of carboxylic acid-sulfuric acid and their atmospheric implications. Rsc Advances 2016, 6 (75), 71733-71743.

328. Zhao, H.;  Tang, S.;  Li, S.;  Ding, L.; Du, L., Theoretical investigation of the hydrogen bond interactions of methanol and dimethylamine with hydrazone and its derivatives. Structural Chemistry 2016, 27 (4), 1241-1253.

329. Zhang, H.;  Wu, W.;  Ahmed, B. M.;  Mezei, G.; Mo, Y., Adjacent Lone Pair (ALP) Effect: A Computational Approach for Its Origin. Chemistry-a European Journal 2016, 22 (22), 7415-7421.

330. Zalesny, R.;  Garcia-Borras, M.;  Gora, R. W.;  Medved, M.; Luis, J. M., On the physical origins of interaction-induced vibrational (hyper)polarizabilities. Physical Chemistry Chemical Physics 2016, 18 (32), 22467-22477.

331. Yuan, C.;  Wu, H.;  Jia, M.;  Su, P.;  Luo, Z.; Yao, J., A theoretical study of weak interactions in phenylenediamine homodimer clusters. Physical Chemistry Chemical Physics 2016, 18 (42), 29249-29257.

332. Yuan, C.;  An, P.;  Chen, J.;  Luo, Z.; Yao, J., Unraveling weak interactions in aniline-pyrrole dimer clusters. Science China-Chemistry 2016, 59 (10), 1270-1276.

333. Yu, D.;  Wu, D.;  Li, Y.; Li, S.-Y., On the formation of beryllium bonds where radicals act as electron donors. Theoretical Chemistry Accounts 2016, 135 (4).

334. Yang, X.;  Zhou, P.-P.;  Zhou, D.-G.;  Zheng, P.-J.;  Dai, Y.;  Yan, C.-X.; Yang, Z., Simultaneous interactions of amphoteric halogen in XY (X = Cl, Br and Y = F, Cl, Br) with C and O atoms of CO2 in ring-shaped CO2 center dot X(Y)center dot CO2 complexes. Computational and Theoretical Chemistry 2016, 1076, 32-41.

335. Yang, X.;  Yan, C.-X.;  Zhou, D.-G.;  Yang, F.; Zhou, P.-P., Cooperative halogen bonds in V-shaped H3N center dot X1X2 center dot X3Y (X1, X2, X3=Cl and Br; Y = F, Cl and Br) complexes. Rsc Advances 2016, 6 (108), 106285-106296.

336. Xu, H.;  Cheng, J.;  Li, Q.; Li, W., Some measures for making a traditional halogen bond be chlorine-shared or ion-pair one in FCl center dot NH3 complex. Molecular Physics 2016, 114 (24), 3643-3649.

337. Xi, J.; Xu, X., Understanding the anion-pi interactions with tetraoxacalix 2 arene 2 triazine. Physical Chemistry Chemical Physics 2016, 18 (9), 6913-6924.

338. Wong, Z. X.; Lein, M., Guest-Host Interaction of Coinage Metals in pi-Rich Cavities. Australian Journal of Chemistry 2016, 69 (9), 969-974.

339. Weinhold, F.;  Landis, C. R.; Glendening, E. D., What is NBO analysis and how is it useful? International Reviews in Physical Chemistry 2016, 35 (3), 399-440.

340. Wei, Y.;  Li, Q.;  Li, W.;  Cheng, J.; McDowell, S. A. C., Influence of the protonation of pyridine nitrogen on pnicogen bonding: competition and cooperativity. Physical Chemistry Chemical Physics 2016, 18 (16), 11348-11356.

341. Wei, Q.;  Li, Q.;  Cheng, J.;  Li, W.; Li, H.-B., Comparison of tetrel bonds and halogen bonds in complexes of DMSO with ZF(3)X (Z = C and Si; X = halogen). Rsc Advances 2016, 6 (82), 79245-79253.

342. Wang, J.;  Mo, L.;  Li, X.;  Geng, Z.; Zeng, Y., The protonated 2-halogenated imidazolium cation as the noncovalent interaction donor: the sigma-hole and pi-hole interactions. Journal of Molecular Modeling 2016, 22 (12).

343. Wang, J.;  Li, S.-K.;  Zhao, Z.-C.;  Zhou, D.-H.;  Lu, A.-H.; Zhang, W.-P., Density Functional Theory Study of CO2 Adsorption in Amine-Functionalized Carbonaceous Materials. Acta Physico-Chimica Sinica 2016, 32 (7), 1666-+.

344. Wang, C.;  Guan, L.;  Danovich, D.;  Shaik, S.; Mo, Y., The Origins of the Directionality of Noncovalent Intermolecular Interactions. Journal of Computational Chemistry 2016, 37 (1), 34-45.

345. Tang, S.;  Zhao, H.; Du, L., Hydrogen bonding in alcohol-ethylene oxide and alcohol-ethylene sulfide complexes. Rsc Advances 2016, 6 (94), 91233-91242.

346. Tamijani, A. A.;  Salam, A.; de Lara-Castells, M. P., Adsorption of Noble-Gas Atoms on the TiO2(110) Surface: An Ab Initio-Assisted Study with van der Waals-Corrected DFT. Journal of Physical Chemistry C 2016, 120 (32), 18126-18139.

347. Su, P.;  Chen, H.; Wu, W., An energy decomposition analysis for intramolecular non-covalent interaction in solvated environment. Science China-Chemistry 2016, 59 (8), 1025-1032.

348. Solimannejad, M.;  Mirhoseini, B. S.; Esrafili, M. D., Microsolvation of CH+ in helium: An ab initio study. Journal of Theoretical & Computational Chemistry 2016, 15 (2).

349. Singh, S. K.;  Das, A.; Breton, G. W., An ab Initio Study of the Effect of Substituents on the n -> pi* Interactions between 7-Azaindole and 2,6-Difluorosubstituted Pyridines. Journal of Physical Chemistry A 2016, 120 (31), 6258-6269.

350. Sieranski, T., The intricacies of the stacking interaction in a pyrrole-pyrrole system. Structural Chemistry 2016, 27 (4), 1107-1120.

351. Sharma, B.;  Neela, Y. I.; Sastry, G. N., Structures and Energetics of Complexation of Metal Ions with Ammonia, Water, and Benzene: A Computational Study. Journal of Computational Chemistry 2016, 37 (11), 992-1004.

352. Shakourian-Fard, M.;  Kamath, G.; Sankaranarayanan, S. K. R. S., Evaluating the Free Energies of Solvation and Electronic Structures of Lithium-Ion Battery Electrolytes. Chemphyschem 2016, 17 (18), 2916-2930.

353. Savel'ev, V. A., Theoretical study of the interaction in HCCH center dot center dot center dot X- (X = F, Cl, Br, I) hydrogen-bonded anion-molecule complexes and calculation of the complex formation energy within an electrostatic model. Russian Journal of Physical Chemistry B 2016, 10 (3), 360-370.

354. Sanchez-Sanz, G.;  Trujillo, C.; Alkorta, I., Structure, binding energy and chiral discrimination in oxathiirane homodimers. Computational and Theoretical Chemistry 2016, 1090, 171-179.

355. Salter, E. A.; Wierzbicki, A., The response electron-electron repulsion energy and energy component analysis in CC/MBPT methods. Structural Chemistry 2016, 27 (5), 1501-1509.

356. Saini, J.; Viswanathan, K. S., Does a hydrogen bonded complex with dual contacts show synergism? A matrix isolation infrared and ab-initio study of propargyl alcohol-water complex. Journal of Molecular Structure 2016, 1118, 147-156.

357. Reinhardt, C. R.;  Jaglinski, T. C.;  Kastenschmidt, A. M.;  Song, E. H.;  Gross, A. K.;  Krause, A. J.;  Gollmar, J. M.;  Meise, K. J.;  Stenerson, Z. S.;  Weibel, T. J.;  Dison, A.;  Finnegan, M. R.;  Griesi, D. S.;  Heltne, M. D.;  Hughes, T. G.;  Hunt, C. D.;  Jansen, K. A.;  Xiong, A. H.;  Hati, S.; Bhattacharyya, S., Insight into the kinetics and thermodynamics of the hydride transfer reactions between quinones and lumiflavin: a density functional theory study. Journal of Molecular Modeling 2016, 22 (9).

358. Raut, A. H.;  Karir, G.; Viswanathan, K. S., Matrix Isolation Infrared and Ab Initio Study of the Interaction of N-Heterocyclic Carbene with Water and Methanol: A Case Study of a Strong Hydrogen Bond. Journal of Physical Chemistry A 2016, 120 (47), 9390-9400.

359. Radovanovic, L.;  Rogan, J.;  Poleti, D.;  Rodic, M. V.; Begovic, N., Structural diversity of manganese(II) complexes containing 2,2 '-dipyridylamine and benzenedicarboxylates. Conformational analysis of tere-, iso- and phthalate ions: An experimental and quantum chemical approach. Inorganica Chimica Acta 2016, 445, 46-56.

360. Quattrociocchi, D. G. S.;  Ferreira, G. B.;  da Costa, L. M.; Carneiro, J. W. d. M., DFT studies of the interactions between the Ca(H2O)(5) (2+) cation and monofunctional oxo, aza, sulfur and phosphorous ligands. Computational and Theoretical Chemistry 2016, 1075, 104-110.

361. Ponce-Vargas, M.; Munoz-Castro, A., Tiara-like Complexes acting as Iodine Encapsulating Agents: The Role of M center dot center dot center dot I Interactions in M(mu-SCH2CO2Me)(2) (8)subset of I-2 (M = Ni, Pd, Pt) Inclusion Compounds. Journal of Physical Chemistry C 2016, 120 (41), 23441-23448.

362. Phipps, M. J. S.;  Fox, T.;  Tautermann, C. S.; Skylaris, C. K., Energy Decomposition Analysis Based on Absolutely Localized Molecular Orbitals for Large-Scale Density Functional Theory Calculations in Drug Design. Journal of Chemical Theory and Computation 2016, 12 (7), 3135-3148.

363. Pereira, E. S.;  Da Silva, J. C. S.;  Brandao, T. A. S.; Rocha, W. R., Phosphorane lifetime and stereo-electronic effects along the alkaline hydrolysis of phosphate esters. Physical Chemistry Chemical Physics 2016, 18 (27), 18255-18267.

364. Pathak, D.;  Deuri, S.; Phukan, P., Theoretical Insights on the Interaction of N -Heterocyclic Carbenes with Tetravalent Silicon Reagents. Journal of Physical Chemistry A 2016, 120 (1), 128-138.

365. Pathak, A. K.; Bandyopadhyay, T., Ortho-7 bound to the active-site gorge of free and OP-conjugated acetylcholinesterase: Cation- interactions. Biopolymers 2016, 105 (1), 10-20.

366. Pathak, A. K., An ab Initio Study on the Structure, Energetics, and Spectra of Cl-center dot center dot center dot(CO2)(n) Clusters. Journal of Physical Chemistry A 2016, 120 (49), 9776-9781.

367. Pan, S.;  Moreno, D.;  Ghosh, S.;  Chattaraj, P. K.; Merino, G., Structure and Stability of Noble Gas Bound EX3+ Compounds (E = C, Ge, Sn, Pb; X = H, F, Cl, Br). Journal of Computational Chemistry 2016, 37 (2), 226-236.

368. Mukhopadhyay, D. P.;  Biswas, S.; Chakraborty, T., LIF Spectroscopy of p-Fluorophenol center dot center dot center dot Water Complex: Hydrogen Bond Vibrations, Fermi Resonance, and Vibrational Relaxation in the Excited State. Journal of Physical Chemistry A 2016, 120 (46), 9159-9169.

369. Mukhopadhyay, A., Interplay between C-H center dot center dot center dot O, O-H center dot center dot center dot X (X = C, F, Cl) and H-O center dot center dot center dot Y (C, Cl, F) interactions in methane-water and halogen substituted methane-water complexes: Theoretical investigations of structure and energy. Computational and Theoretical Chemistry 2016, 1083, 19-30.

370. Mishra, P.;  Verma, K.;  Bawari, D.; Viswanathan, K. S., Does borazine-water behave like benzene-water? A matrix isolation infrared and ab initio study. Journal of Chemical Physics 2016, 144 (23).

371. McDonagh, J. L.;  Vincent, M. A.; Popelier, P. L. A., Partitioning dynamic electron correlation energy: Viewing Moller-Plesset correlation energies through Interacting Quantum Atom (IQA) energy partitioning. Chemical Physics Letters 2016, 662, 228-234.

372. Lu, B.;  Zhang, X.;  Meng, L.; Zeng, Y., The Pt (II)center dot center dot center dot Cl Interactions: Nature and Strength. Chemistryselect 2016, 1 (18), 5698-5705.

373. Liu, Y.-Z.;  Yuan, K.;  Yuan, Z.;  Zhu, Y.-C.; Lv, L.-L., Fluorine substitution effects of halide anion receptors based on the combination of a distinct hydrogen bond and anion-pi noncovalent interactions: a theoretical investigation. Rsc Advances 2016, 6 (18), 14666-14677.

374. Liu, M.-X.;  Zhuo, H.-Y.;  Li, Q.-Z.;  Li, W.-Z.; Cheng, J.-B., Theoretical study of the cooperative effects between the triel bond and the pnicogen bond in BF3 center dot center dot center dot NCXH2 center dot center dot center dot Y (X = P, As, Sb; Y = H2O, NH3) complexes. Journal of Molecular Modeling 2016, 22 (1).

375. Liu, M.;  Yang, L.;  Li, Q.;  Li, W.;  Cheng, J.;  Xiao, B.; Yu, X., Modulating the strength of tetrel bonding through beryllium bonding. Journal of Molecular Modeling 2016, 22 (8).

376. Liu, M.;  Li, Q.;  Li, W.;  Cheng, J.; McDowell, S. A. C., Comparison of hydrogen, halogen, and tetrel bonds in the complexes of HArF with YH3X (X = halogen, Y = C and Si). Rsc Advances 2016, 6 (23), 19136-19143.

377. Liu, M.;  Li, Q.;  Cheng, J.;  Li, W.; Li, H.-B., Tetrel bond of pseudohalide anions with XH3F (X = C, Si, Ge, and Sn) and its role in S(N)2 reaction. Journal of Chemical Physics 2016, 145 (22).

378. Liu, F.;  Du, L.;  Zhang, D.; Gao, J., Performance of density functional theory on the anisotropic halogen center dot center dot center dot halogen interactions and potential energy surface: Problems and possible solutions. International Journal of Quantum Chemistry 2016, 116 (9), 710-717.

379. Li, W.;  Zeng, Y.;  Li, X.;  Sun, Z.; Meng, L., Insight into the pseudo pi-hole interactions in the M3H6 center dot center dot center dot(NCF)(n) (M = C, Si, Ge, Sn, Pb; n=1, 2, 3) complexes. Physical Chemistry Chemical Physics 2016, 18 (35), 24672-24680.

380. Li, S.-Y.;  Wu, D.;  Li, Y.;  Yu, D.;  Liu, J.-Y.; Li, Z.-R., Insight into structural and pi-magnesium bonding characteristics of the X2Mg center dot center dot center dot Y (X = H, F; Y = C2H2, C2H4 and C6H6) complexes. Rsc Advances 2016, 6 (104), 102754-102761.

381. Lao, K. U.; Herbert, J. M., Energy Decomposition Analysis with a Stable Charge-Transfer Term for Interpreting Intermolecular Interactions. Journal of Chemical Theory and Computation 2016, 12 (6), 2569-2582.

382. Kuroki, N.; Mori, H., Effective Fragment Potential Version 2-Molecular Dynamics (EFP2-MD) Simulation for Investigating Solution Structures of Ionic Liquids. Chemistry Letters 2016, 45 (8), 1009-1011.

383. Kelly, C. H. W.; Lein, M., Choosing the right precursor for thermal decomposition solution-phase synthesis of iron nanoparticles: tunable dissociation energies of ferrocene derivatives. Physical Chemistry Chemical Physics 2016, 18 (47), 32448-32457.

384. Karir, G.; Viswanathan, K. S., Phenylacetylene-water complex: Is it n center dot center dot center dot sigma or H center dot center dot center dot pi in the matrix? Journal of Molecular Structure 2016, 1107, 145-156.

385. Karir, G.;  Fatima, M.; Viswanathan, K. S., The elusive C-H center dot center dot center dot O complex in the hydrogen bonded systems of Phenylacetylene: A Matrix Isolation Infrared and Ab Initio Study. Journal of Chemical Sciences 2016, 128 (10), 1557-1569.

386. Jana, K.; Ganguly, B., In silico studies with substituted adenines to achieve a remarkable stability of mispairs with thymine nucleobase. New Journal of Chemistry 2016, 40 (2), 1807-1816.

387. Hussain, M. A.;  Vijay, D.; Sastry, G. N., Buckybowls as adsorbents for CO2, CH4, and C2H2: Binding and structural insights from computational study. Journal of Computational Chemistry 2016, 37 (3), 366-377.

388. Hostas, J.;  Sigwalt, D.;  Sekutor, M.;  Ajani, H.;  Dubecky, M.;  Rezac, J.;  Zavalij, P. Y.;  Cao, L.;  Wohlschlager, C.;  Mlinaric-Majerski, K.;  Isaacs, L.;  Glaser, R.; Hobza, P., A Nexus between Theory and Experiment: Non-Empirical Quantum Mechanical Computational Methodology Applied to Cucurbit n urilGuest Binding Interactions. Chemistry-a European Journal 2016, 22 (48), 17226-17238.

389. Horn, P. R.;  Mao, Y.; Head-Gordon, M., Defining the contributions of permanent electrostatics, Pauli repulsion, and dispersion in density functional theory calculations of intermolecular interaction energies. Journal of Chemical Physics 2016, 144 (11).

390. Horn, P. R.; Head-Gordon, M., Alternative definitions of the frozen energy in energy decomposition analysis of density functional theory calculations. Journal of Chemical Physics 2016, 144 (8).

391. He, Y.; Wang, Y.-B., An Improvement of the SAM Dispersion Correction in the APF-D Density Functional Method for Studying Intermolecular Interactions. Acta Physico-Chimica Sinica 2016, 32 (11), 2709-2716.

392. Guo, X.;  Yang, Y.-P.;  Li, Q.-Z.; Li, H.-B., Origin of selenium-gold interaction in F2CSe center dot center dot center dot AuY (Y = CN, F, Cl, Br, OH, and CH3): Synergistic effects. Journal of Chemical Physics 2016, 144 (11).

393. Gonthier, J. F.; Sherrill, C. D., Density-fitted open-shell symmetry-adapted perturbation theory and application to pi-stacking in benzene dimer cation and ionized DNA base pair steps. Journal of Chemical Physics 2016, 145 (13).

394. Geo, M.;  Cheng, J.;  Li, W.;  Xiao, B.; Li, Q., The aerogen-pi bonds involving pi systems. Chemical Physics Letters 2016, 651, 50-55.

395. Gao, L.;  Zeng, Y.;  Zhang, X.; Meng, L., Comparative Studies on Group III sigma-Hole and pi-Hole Interactions. Journal of Computational Chemistry 2016, 37 (14), 1321-1327.

396. Francisco, E.;  Casals-Sainz, J. L.;  Rocha-Rinza, T.; Martin Pendas, A., Partitioning the DFT exchange-correlation energy in line with the interacting quantum atoms approach. Theoretical Chemistry Accounts 2016, 135 (7).

397. Fakhraee, S.; Souri, M., Double hydrogen bond interaction in 7-azaindole complexes with protic solvents. Journal of Molecular Graphics & Modelling 2016, 70, 45-53.

398. Esrafili, M. D.; Vakili, M., Strengthening halogen. halogen interactions by hydrogen and lithium bonds in NCM center dot center dot center dot NCX center dot center dot center dot YCH3 and CNM center dot center dot center dot CNX center dot center dot center dot YCH3 (M = H, Li and X, Y = Cl, Br) complexes: a comparative study. Molecular Physics 2016, 114 (2), 325-332.

399. Esrafili, M. D.;  Mohammadian-Sabet, F.; Baneshi, M. M., An ab initio investigation of chalcogen-hydride interactions involving HXeH as a chalcogen bond acceptor. Structural Chemistry 2016, 27 (3), 785-792.

400. Esrafili, M. D.; Mohammadian-Sabet, F., Theoretical insights into nature of pi-hole interactions between triel centers (B and Al) and radical methyl as a potential electron donor: Do single-electron triel bonds exist? Structural Chemistry 2016, 27 (4), 1157-1164.

401. Esrafili, M. D.;  Kiani, H.; Mohammadian-Sabet, F., Tuning of carbon bonds by substituent effects: an ab initio study. Molecular Physics 2016, 114 (24), 3658-3668.

402. Esrafili, M. D.;  Asadollahi, S.; Shahamat, Y. D., Competition between chalcogen bond and halogen bond interactions in YOX4:NH3 (Y = S, Se; X = F, Cl, Br) complexes: An ab initio investigation. Structural Chemistry 2016, 27 (5), 1439-1447.

403. Esrafili, M. D.; Akhgarpour, H., An ab initio study on competition between pnicogen and chalcogen bond interactions in binary XHS:PH2X complexes (X = F, CI, CCH, COH, CH3, OH, OCH3 and NH2). Molecular Physics 2016, 114 (12), 1847-1855.

404. Eskandari, K., Nature of beryllium bonds in view of interacting quantum atoms and natural energy decomposition analysis. Computational and Theoretical Chemistry 2016, 1090, 74-79.

405. Duarte, D. J. R.;  Miranda, M. S.;  Esteves da Silva, J. C. G.; Liebman, J. F., A theoretical study of the strong interactions between carbon dioxide and OH+ and NH2 (+) products resulting from protonation of 1,2-dioxirane-3-one and 1,2-oxaziridine-3-one, respectively. Structural Chemistry 2016, 27 (6), 1743-1751.

406. Doro, F. G.;  Ferreira, K. Q.;  da Rocha, Z. N.;  Caramori, G. F.;  Gomes, A. J.; Tfouni, E., The versatile ruthenium(II/III) tetraazamacrocycle complexes and their nitrosyl derivatives. Coordination Chemistry Reviews 2016, 306, 652-677.

407. de Lima Batista, A. P.; Braga, A. A. C., Mor-Dalphos-Pd (II) oxidative addition complexes and related NH3 adducts: Insights into bonding and nonbonding interactions. Journal of Molecular Structure 2016, 1120, 245-249.

408. Chen, Z.;  Wang, W.;  Zhu, C.;  Wang, L.;  Fang, X.; Qiu, Y., Probing chemical bonding and optoelectronic properties of Square-Planar Aluminum, Gallium, and Nickel complexes. Computational and Theoretical Chemistry 2016, 1090, 129-133.

409. Chatterjee, S.; Wang, F., How different is pyrimidine as a core component of DNA base from its diazine isomers: A DFT study? International Journal of Quantum Chemistry 2016, 116 (24), 1836-1845.

410. Chang, X.;  Zhang, Y.;  Weng, X.;  Su, P.;  Wu, W.; Mo, Y., Red-Shifting versus Blue-Shifting Hydrogen Bonds: Perspective from Ab lnitio Valence Bond Theory. Journal of Physical Chemistry A 2016, 120 (17), 2749-2756.

411. Brea, O.;  Mo, O.;  Yanez, M.;  Alkorta, I.; Elguero, J., On the existence of intramolecular one-electron Be-Be bonds. Chemical Communications 2016, 52 (62), 9656-9659.

412. Banerjee, P.;  Chandrakumar, K. R. S.; Das, G. P., Exploring adsorption and desorption characteristics of molecular hydrogen on neutral and charged Mg nanoclusters: A first principles study. Chemical Physics 2016, 469, 123-131.

413. Banerjee, P.;  Bhattacharya, I.; Chakraborty, T., Matrix isolation infrared spectra of O-H center dot center dot center dot pi Hydrogen bonded complexes of Acetic acid and Trifluoroacetic acid with Benzene. Journal of Chemical Sciences 2016, 128 (10), 1549-1555.

414. Baggioli, A.;  Cavallotti, C. A.; Famulari, A., Exploring short intramolecular interactions in alkylaromatic substrates. Physical Chemistry Chemical Physics 2016, 18 (42), 29616-29628.

415. Aono, S.;  Mori, T.; Sakaki, S., 3D-RISM-MP2 Approach to Hydration Structure of Pt(II) and Pd(II) Complexes: Unusual H-Ahead Mode vs Usual O-Ahead One. Journal of Chemical Theory and Computation 2016, 12 (3), 1189-1206.

416. Alkorta, I.;  Mata, I.;  Molins, E.; Espinosa, E., Charged versus Neutral Hydrogen-Bonded Complexes: Is There a Difference in the Nature of the Hydrogen Bonds? Chemistry-a European Journal 2016, 22 (27), 9226-9234.

417. Alkorta, I.;  Elguero, J.; Del Bene, J. E., Boron as an Electron-Pair Donor for B center dot center dot center dot Cl Halogen Bonds. Chemphyschem 2016, 17 (19), 3112-3119.

418. Zhuo, H.;  Li, Q.;  Li, W.; Cheng, J., The dual role of pnicogen as Lewis acid and base and the unexpected interplay between the pnicogen bond and coordination interaction in H3N center dot center dot center dot FH2X center dot center dot center dot MCN (X = P and As; M = Cu, Ag, and Au). New Journal of Chemistry 2015, 39 (3), 2067-2074.

419. Zhang, X.;  Gong, Z.;  Li, J.; Lu, T., Intermolecular Sulfur center dot center dot center dot Oxygen Interactions: Theoretical and Statistical Investigations. Journal of Chemical Information and Modeling 2015, 55 (10), 2138-2153.

420. Wang, Y.;  Wang, J.; Yao, L., Computational Study of Peptide Plane Stacking with Polar and Ionizable Amino Acid Side Chains. Journal of Physical Chemistry A 2015, 119 (14), 3471-3478.

421. Wang, F.;  Islam, S.; Vasilyev, V., Ferrocene Orientation Determined Intramolecular Interactions Using Energy Decomposition Analysis. Materials 2015, 8 (11), 7723-7737.

422. Wang, C.;  Mo, Y.;  Wagner, J. P.;  Schreiner, P. R.;  Jemmis, E. D.;  Danovich, D.; Shaik, S., The Self-Association of Graphane Is Driven by London Dispersion and Enhanced Orbital Interactions. Journal of Chemical Theory and Computation 2015, 11 (4), 1621-1630.

423. Verma, K.;  Dave, K.; Viswanathan, K. S., Hydrogen-Bonded Complexes of Phenylacetylene-Acetylene: Who is the Proton Donor? Journal of Physical Chemistry A 2015, 119 (51), 12656-12664.

424. Vargas-Caamal, A.;  Ortiz-Chi, F.;  Moreno, D.;  Restrepo, A.;  Merino, G.; Luis Cabellos, J., The rich and complex potential energy surface of the ethanol dimer. Theoretical Chemistry Accounts 2015, 134 (2).

425. Varadwaj, P. R.;  Varadwaj, A.; Jin, B.-Y., Unusual bonding modes of perfluorobenzene in its polymeric (dimeric, trimeric and tetrameric) forms: entirely negative fluorine interacting cooperatively with entirely negative fluorine. Physical Chemistry Chemical Physics 2015, 17 (47), 31624-31645.

426. Vallet, V.; Masella, M., Benchmark binding energies of ammonium and alkyl-ammonium ions interacting with water. Are ammonium-water hydrogen bonds strong? Chemical Physics Letters 2015, 618, 168-173.

427. Tzoupis, H.;  Leonis, G.;  Avramopoulos, A.;  Reis, H.;  Czyznikowska, Z.;  Zerva, S.;  Vergadou, N.;  Peristeras, L. D.;  Papavasileiou, K. D.;  Alexis, M. N.;  Mavromoustakos, T.; Papadopoulos, M. G., Elucidation of the binding mechanism of renin using a wide array of computational techniques and biological assays. Journal of Molecular Graphics & Modelling 2015, 62, 138-149.

428. Tian, W.; Li, Q., Competition Between Halogen Bond and Hydrogen Bond in Complexes of Superalkali Li3S and Halogenated Acetylene XCCH (X = F, Cl, Br, and I). International Journal of Quantum Chemistry 2015, 115 (2), 99-105.

429. Thirman, J.; Head-Gordon, M., An energy decomposition analysis for second-order Moller-Plesset perturbation theory based on absolutely localized molecular orbitals. Journal of Chemical Physics 2015, 143 (8).

430. Temelso, B.;  Renner, C. R.; Shields, G. C., Importance and Reliability of Small Basis Set CCSD(T) Corrections to MP2 Binding and Relative Energies of Water Clusters. Journal of Chemical Theory and Computation 2015, 11 (4), 1439-1448.

431. Tang, Q.; Li, Q., Non-additivity of F substituent in enhancing the halogen bond in C6H5I center dot center dot center dot NCH. Computational and Theoretical Chemistry 2015, 1070, 21-26.

432. Su, P.;  Chen, Z.; Wu, W., An energy decomposition analysis study for intramolecular non-covalent interaction. Chemical Physics Letters 2015, 635, 250-256.

433. Stojanovic, M.; Baranac-Stojanovic, M., A theoretical study on borenium ion affinities toward ammonia, formaldehyde and chloride anions. Rsc Advances 2015, 5 (93), 75895-75910.

434. Stojanovic, M.;  Aleksic, J.; Baranac-Stojanovic, M., The effect of steric repulsion on the torsional potential of n-butane: a theoretical study. Tetrahedron 2015, 71 (32), 5119-5123.

435. Sladek, V.;  Holka, F.; Tvaroska, I., Ab initio modelling of the anomeric and exo anomeric effects in 2-methoxytetrahydropyran and 2-methoxythiane corrected for intramolecular BSSE. Physical Chemistry Chemical Physics 2015, 17 (28), 18501-18513.

436. Skara, G.;  Pinter, B.;  Top, J.;  Geerlings, P.;  De Proft, F.; De Vleeschouwer, F., Conceptual Quantum Chemical Analysis of Bonding and Noncovalent Interactions in the Formation of Frustrated Lewis Pairs. Chemistry-a European Journal 2015, 21 (14), 5510-5519.

437. Sharma, B.;  Srivastava, H. K.;  Gayatri, G.; Sastry, G. N., Energy Decomposition Analysis of Cation-pi, Metal Ion-Lone Pair, Hydrogen Bonded, Charge-Assisted Hydrogen Bonded, and pi-pi Interactions. Journal of Computational Chemistry 2015, 36 (8), 529-538.

438. Shakourian-Fard, M.;  Kamath, G.;  Smith, K.;  Xiong, H.; Sankaranarayanan, S. K. R. S., Trends in Na-Ion Solvation with Alkyl-Carbonate Electrolytes for Sodium-Ion Batteries: Insights from First-Principles Calculations. Journal of Physical Chemistry C 2015, 119 (40), 22747-22759.

439. Ripoll, J. D.;  Mejia, S. M.;  Mills, M. J. L.; Villa, A. L., Understanding the azeotropic diethyl carbonate-water mixture by structural and energetic characterization of DEC(H2O)(n) heteroclusters. Journal of Molecular Modeling 2015, 21 (4).

440. Raupach, M.; Tonner, R., A periodic energy decomposition analysis method for the investigation of chemical bonding in extended systems. Journal of Chemical Physics 2015, 142 (19).

441. Ponce-Vargas, M.; Munoz-Castro, A., Metal containing cryptands as hosts for anions: evaluation of Cu(I)center dot center dot center dot X and pi center dot center dot center dot X interactions in halide-tricopper(I) complexes through relativistic DFT calculations. Physical Chemistry Chemical Physics 2015, 17 (28), 18677-18683.

442. Pilar de Lara-Castells, M.;  Mitrushchenkov, A. O.; Stoll, H., Combining density functional and incremental post-Hartree-Fock approaches for van der Waals dominated adsorbate-surface interactions: Ag-2/graphene. Journal of Chemical Physics 2015, 143 (10).

443. Phipps, M. J. S.;  Fox, T.;  Tautermann, C. S.; Skylaris, C.-K., Energy decomposition analysis approaches and their evaluation on prototypical protein-drug interaction patterns. Chemical Society Reviews 2015, 44 (10), 3177-3211.

444. Pastorczak, E.;  Prlj, A.;  Gonthier, J. F.; Corminboeuf, C., Intramolecular symmetry-adapted perturbation theory with a single-determinant wavefunction. Journal of Chemical Physics 2015, 143 (22).

445. Pandey, P., Evidence of blue-shifting N-H center dot center dot center dot N hydrogen bonding despite elongation of the N-H bond. Rsc Advances 2015, 5 (97), 79661-79664.

446. Pakhira, S.;  Debnath, T.;  Sen, K.; Das, A. K., Role of double-hybrid density functionals and correlation consistent basis sets in OCS-hydrocarbon complexes. Indian Journal of Chemistry Section a-Inorganic Bio-Inorganic Physical Theoretical & Analytical Chemistry 2015, 54 (11), 1369-1377.

447. Orenha, R. P.;  Vessecchi, R.; Galembeck, S. E., The resonance of cation and anion radicals with multiple conjugated bonds. Structural Chemistry 2015, 26 (2), 365-373.

448. Neela, Y. I.; Sastry, G. N., Theoretical investigation of anion (F-, Cl-) and cation (Na+) interactions with substituted benzene C6H6 - nYn (Y = -F, -CN, -NO2; n = 1-6). Molecular Physics 2015, 113 (2), 137-148.

449. Meyer, J.;  Gonzalez-Gallardo, S.;  Hohnstein, S.;  Garnier, D.;  Armbruster, M. K.;  Fink, K.;  Klopper, W.; Breher, F., Tris(3,5-dimethylpyrazolyl)methane-Based Heterobimetallic Complexes that Contain Zn- and Cd-Transition-Metal Bonds: Synthesis, Structures, and Quantum Chemical Calculations. Chemistry-a European Journal 2015, 21 (7), 2905-2914.

450. Meuser, M. V. M.;  Quattrociocchi, D. G. S.;  Da Costa, L. M.;  Ferreira, G. B.; Carneiro, J. W. d. M., Computational study of the interaction between the Pb(H2O)(3) (2+) cation and ligands containing oxygen, nitrogen and sulfur donor atoms. Polyhedron 2015, 102, 193-200.

451. Martinez Gonzalez, M.;  Bravo-Rodriguez, K.;  Suardiaz, R.;  Garcia de la Vega, J. M.;  Alberto Montero, L.;  Sanchez-Garcia, E.; Crespo-Otero, R., Complexes of nitric oxide with water and imidazole. Theoretical Chemistry Accounts 2015, 134 (7).

452. Martin-Somer, A.;  Mo, O.;  Yanez, M.; Guillemin, J.-C., Acidity enhancement of unsaturated bases of group 15 by association with borane and beryllium dihydride. Unexpected boron and beryllium Bronsted acids. Dalton Transactions 2015, 44 (3), 1193-1202.

453. Maidich, L.;  Dettori, G.;  Stoccoro, S.;  Cinellu, M. A.;  Rourke, J. P.; Zucca, A., Electronic and Steric Effects in Rollover C-H Bond Activation. Organometallics 2015, 34 (5), 817-828.

454. Lo, R.; Ganguly, B., Revealing halogen bonding interactions with anomeric systems: An ab initio quantum chemical studies. Journal of Molecular Graphics & Modelling 2015, 55, 123-133.

455. Liu, Y.-Z.; Li, A.-Y., Theoretical Analysis of Pnicogen and Chalcogen Bonds in H2XP center dot center dot center dot SHY Complexes. Acta Physico-Chimica Sinica 2015, 31 (3), 435-440.

456. Liu, F.;  Du, L.;  Gao, J.;  Wang, L.;  Song, B.; Liu, C., Application of Polarizable Ellipsoidal Force Field Model to Pnicogen Bonds. Journal of Computational Chemistry 2015, 36 (7), 441-448.

457. Li, Z. Z.;  Li, A. Y.; Ji, L. F., Theoretical Predictions of C-3v Symmetric Three-H-Bridged Noble Gas Compounds NgBeH(3)BeR, NgBeH(3)BR(+), and NgBH(3)BR(2+). Journal of Physical Chemistry A 2015, 119 (30), 8400-8413.

458. Li, Q.-Z.;  Zhuo, H.-Y.;  Li, H.-B.;  Liu, Z.-B.;  Li, W.-Z.; Cheng, J.-B., Tetrel-Hydride Interaction between XH3F (X = C, Si, Ge, Sn) and HM (M = Li, Na, BeH, MgH). Journal of Physical Chemistry A 2015, 119 (11), 2217-2224.

459. Leonis, G.;  Avramopoulos, A.;  Papavasileiou, K. D.;  Reis, H.;  Steinbrecher, T.; Papadopoulos, M. G., A Comprehensive Computational Study of the Interaction between Human Serum Albumin and Fullerenes. Journal of Physical Chemistry B 2015, 119 (48), 14971-14985.

460. Jimenez-Moreno, E.;  Jimenez-Oses, G.;  Gomez, A. M.;  Santana, A. G.;  Corzana, F.;  Bastida, A.;  Jimenez-Barberodef, J.; Luis Asensio, J., A thorough experimental study of CH/pi interactions in water: quantitative structure-stability relationships for carbohydrate/aromatic complexes. Chemical Science 2015, 6 (11), 6076-6085.

461. Ji, L. F.;  Li, A. Y.; Li, Z. Z., Structures and stabilities of hemi-bonded vs proton-transferred isomers of dimer radical cation systems (XH3-YH3)(+) (X,Y = N,P,As). Chemical Physics Letters 2015, 619, 115-121.

462. Hussain, M. A.;  Soujanya, Y.; Sastry, G. N., Computational Design of Functionalized Imidazolate Linkers of Zeolitic Imidazolate Frameworks for Enhanced CO2 Adsorption. Journal of Physical Chemistry C 2015, 119 (41), 23607-23618.

463. Hussain, M. A.;  Mahadevi, A. S.; Sastry, G. N., Estimating the binding ability of onium ions with CO2 and pi systems: a computational investigation. Physical Chemistry Chemical Physics 2015, 17 (3), 1763-1775.

464. Horn, P. R.; Head-Gordon, M., Polarization contributions to intermolecular interactions revisited with fragment electric-field response functions. Journal of Chemical Physics 2015, 143 (11).

465. Haupa, K.;  Bil, A.; Mielke, Z., Donor-Acceptor Complexes between Ammonia and Sulfur Trioxide: An FTIR and Computational Study. Journal of Physical Chemistry A 2015, 119 (43), 10724-10734.

466. Guo, X.;  Liu, Y.-W.;  Li, Q.-Z.;  Li, W.-Z.; Cheng, J.-B., Competition and cooperativity between tetrel bond and chalcogen bond in complexes involving F2CX (X = Se and Te). Chemical Physics Letters 2015, 620, 7-12.

467. Guo, X.;  Li, Q.;  Xiao, B.;  Yang, X.;  Li, W.; Cheng, J., Influence of F and Se substitution on the structures, stabilities and nature of the complexes between F2CSe and HOX (X = F, Cl, Br, and I). Rsc Advances 2015, 5 (65), 52667-52675.

468. Guo, X.;  An, X.; Li, Q., Se center dot center dot center dot N Chalcogen Bond and Se center dot center dot center dot X Halogen Bond Involving F2C=Se: Influence of Hybridization, Substitution, and Cooperativity. Journal of Physical Chemistry A 2015, 119 (14), 3518-3527.

469. Geng, C.;  Du, L.;  Liu, F.;  Zhu, R.; Liu, C., Theoretical study on the mechanism of selective fluorination of aromatic compounds with Selectfluor. Rsc Advances 2015, 5 (42), 33385-33391.

470. Gao, W.;  Tian, Y.; Xuan, X., How the cation-cation pi-pi stacking occurs: A theoretical investigation into ionic clusters of imidazolium. Journal of Molecular Graphics & Modelling 2015, 60, 118-123.

471. Gao, M.;  Li, Q.;  Li, W.; Cheng, J., Interplay between Cation-pi and Coinage-Metal-Oxygen Interactions: An Ab Initio Study and Cambridge Structural Database Survey. Chemphyschem 2015, 16 (5), 1008-1016.

472. Gao, M.;  Li, Q.;  Li, H.-B.;  Li, W.; Cheng, J., How do organic gold compounds and organic halogen molecules interact? Comparison with hydrogen bonds. Rsc Advances 2015, 5 (17), 12488-12497.

473. Gao, M.;  Li, Q.;  Cheng, J.;  Li, W.; Li, H.-B., Complicated synergistic effects between metal-pi interaction and halogen bonding involving MCCX. Rsc Advances 2015, 5 (127), 105160-105168.

474. Gao, M.;  Gao, G.;  Li, Q.;  Yang, X.;  Li, W.; Cheng, J., Theoretical study of synergistic effects between anion-pi and metal-Lp interactions. Rsc Advances 2015, 5 (94), 76912-76918.

475. Gao, M.;  Cheng, J.;  Yang, X.;  Li, W.;  Xiao, B.; Li, Q., Influence of substituents on the nature of metal center dot center dot center dot pi interaction and its cooperativity with halogen bond. Journal of Chemical Physics 2015, 143 (5).

476. Fang, Y.;  Li, A. Y.; Ma, F. Y., A comparative study of the chalcogen bond, halogen bond and hydrogen bond S center dot center dot center dot O/Cl/H formed between SHX and HOCl. Journal of Molecular Modeling 2015, 21 (3).

477. Esrafili, M. D.;  Saeidi, N.; Baneshi, M. M., Chalcogen-Chalcogen Interactions in Furan-YHX and Thiophene-YHX Complexes (X = F, Cl, Br; Y = S, Se): An Ab Initio Study. Bulletin of the Chemical Society of Japan 2015, 88 (12), 1683-1692.

478. Esrafili, M. D.;  Nurazar, R.; Mohammadian-Sabet, F., Cooperative effects between tetrel bond and other s- hole bond interactions: a comparative investigation. Molecular Physics 2015, 113 (23), 3703-3711.

479. Esrafili, M. D.;  Mohammadirad, N.; Solimannejad, M., Tetrel bond cooperativity in open-chain (CH3CN)(n) and (CH3NC)(n) clusters (n=2-7): An ab initio study. Chemical Physics Letters 2015, 628, 16-20.

480. Esrafili, M. D.; Mohammadirad, N., Substituent effects in cooperativity of chalcogen bonds. Molecular Physics 2015, 113 (21), 3282-3290.

481. Esrafili, M. D.;  Mohammadian-Sabet, F.; Baneshi, M. M., The Dual Role of Halogen, Chalcogen, and Pnictogen Atoms as Lewis Acid and Base: Triangular XBr: SHX: PH2X Complexes (X=F, Cl, Br, CN, NC, OH, NH2, and OCH3). International Journal of Quantum Chemistry 2015, 115 (22), 1580-1586.

482. Esrafili, M. D.; Mohammadian-Sabet, F., Enhancement effect of lithium bonding on the strength of pi-hole interactions in O2S center dot center dot center dot NCLi center dot center dot center dot NCX and O2S center dot center dot center dot CNLi center dot center dot center dot CNX complexes (X = H, F, CN, OH and CH3). Molecular Physics 2015, 113 (1), 95-103.

483. Esrafili, M. D.; Mohammadian-Sabet, F., Ab initio calculations of cooperativity effects on chalcogen bonding: linear clusters of (OCS)(2-8) and (OCSe)(2-8). Structural Chemistry 2015, 26 (1), 199-206.

484. Esrafili, M. D.; Mohammadian-Sabet, F., Exploring sigma-hole bonding in XH3Si center dot center dot center dot HMY (X=H, F, CN; M=Be, Mg; Y=H, F, CH3) complexes: a "tetrel-hydride" interaction. Journal of Molecular Modeling 2015, 21 (3).

485. Esrafili, M. D.; Mohammadian-Sabet, F., Does single-electron chalcogen bond exist? Some theoretical insights. Journal of Molecular Modeling 2015, 21 (3).

486. Esrafili, M. D.; Mohammadian-Sabet, F., An ab initio study on chalcogen-chalcogen bond interactions in cyclic (SHX)(3) complexes (X = F, Cl, CN, NC, CCH, OH, OCH3, NH2). Chemical Physics Letters 2015, 628, 71-75.

487. Esrafili, M. D.; Mohammadian-Sabet, F., Prediction and characterisation of a chalcogen center dot center dot center dot pi interaction with acetylene as a potential electron donor in XHS center dot center dot center dot HCCH and XHSe center dot center dot center dot HCCH (X = F, Cl, Br, CN, OH, OCH3, NH2, CH3) sigma-hole complexes. Molecular Physics 2015, 113 (22), 3559-3566.

488. Ebrahimi, Z. F.;  Esrafili, M. D.; Vessally, E., Cooperative interaction between hydrogen bond and N center dot center dot center dot Y interactions (Y = H, Li, F, Cl, and Br): a comparative study. Canadian Journal of Chemistry 2015, 93 (6), 626-631.

489. Duarte, D. J. R.;  Peruchena, N. M.; Alkorta, I., Double Hole-Lump Interaction between Halogen Atoms. Journal of Physical Chemistry A 2015, 119 (16), 3746-3752.

490. Dong, H.;  Li, W.;  Sun, J.;  Li, S.; Klein, M. L., Understanding the Boron-Nitrogen Interaction and Its Possible Implications in Drug Design. Journal of Physical Chemistry B 2015, 119 (45), 14393-14401.

491. Desai, M. L.;  Si, M. K.;  Lo, R.; Ganguly, B., Probing the selective separation of potassium ion from sodium ion with cyclopentadienyl anion as receptor: a computational study. Journal of Molecular Modeling 2015, 21 (8).

492. Dancini-Pontes, I.;  Fernandes-Machado, N. R. C.;  de Souza, M.; Pontes, R. M., Insights into ethanol decomposition over Pt: A DFT energy decomposition analysis for the reaction mechanism leading to C2H6 and CH4. Applied Catalysis a-General 2015, 491, 86-93.

493. Da Silva, J. C. S.; Rocha, W. R., Insights into the coordination chemistry of alkanes to metal carbonyls from quantum chemical calculations. Journal of Organometallic Chemistry 2015, 793, 241-247.

494. Chang, X.;  Chen, Z.;  Su, P.; Wu, W., The C-O rotation in the gaseous glycine. An energy decomposition analysis study. Chemical Physics Letters 2015, 640, 194-200.

495. Bustelo, E.;  Gushchin, A. L.;  Jesus Fernandez-Trujillo, M.;  Basallote, M. G.; Algarra, A. G., On the Critical Effect of the Metal (Mo vs. W) on the 3+2 Cycloaddition Reaction of M3S4 Clusters with Alkynes: Insights from Experiment and Theory. Chemistry-a European Journal 2015, 21 (42), 14823-14833.

496. Bharti, A.; Banerjee, T., Solubility prediction of bio-oil derived chemicals in aqueous media by Localized Molecular Orbital-Energy Decomposition Analysis (LMO-EDA) and COSMO-RS predictions. Computational and Theoretical Chemistry 2015, 1067, 48-59.

497. Baranac-Stojanovic, M.;  Aleksic, J.; Stojanovic, M., Energy decomposition analysis of gauche preference in 2-haloethanol, 2-haloethylamine (halogen = F, Cl), their protonated forms and anti preference in 1-chloro-2-fluoroethane. Rsc Advances 2015, 5 (29), 22980-22995.

498. Baranac-Stojanovic, M., Theoretical analysis of the rotational barrier in ethane: cause and consequences. Structural Chemistry 2015, 26 (4), 989-996.

499. Banu, T.;  Ghosh, D.;  Debnath, T.;  Sen, K.; Das, A. K., Molecular hydrogen binding affinities of metal cation decorated substituted benzene systems: insight from computational exploration. Rsc Advances 2015, 5 (71), 57647-57656.

500. Banerjee, P.;  Mukhopadhyay, D. P.; Chakraborty, T., On the origin of donor O-H bond weakening in phenol-water complexes. Journal of Chemical Physics 2015, 143 (20).

501. Awasabisah, D.; Richter-Addo, G. B., NOx Linkage Isomerization in Metal Complexes. In Advances in Inorganic Chemistry, Vol 67: No Related Chemistry, VanEldik, R.; Olabe, J. A., Eds. 2015; Vol. 67, pp 1-86.

502. Andriani, K. F.;  Caramori, G. F.;  Munoz-Castro, A.; Doro, F. G., The influence of L ligands on the {RuNO}(6/7) bonding situation in cis- Ru(NO)(NO2)L1-4 (q) complexes: a theoretical insight. Rsc Advances 2015, 5 (85), 69057-69066.

503. An, X.;  Jiang, L.;  Li, Q.;  Li, W.; Cheng, J., Prediction and characterization of halogen bonds involving formamidine and its derivatives. Spectrochimica Acta Part a-Molecular and Biomolecular Spectroscopy 2015, 138, 195-202.

504. Aleksic, J.;  Stojanovic, M.; Baranac-Stojanovic, M., Origin of Fluorine/Sulfur Gauche Effect of beta-Fluorinated Thiol, Sulfoxide, Sulfone, and Thionium Ion. Journal of Organic Chemistry 2015, 80 (20), 10197-10207.

505. Zhuo, H.-Y.;  Jiang, L.-X.;  Li, Q.-Z.;  Li, W.-Z.; Cheng, J.-B., Is there an attractive interaction between two methyl groups? Chemical Physics Letters 2014, 608, 90-94.

506. Zhuo, H.;  Li, Q.;  Li, W.; Cheng, J., Non-additivity between substitution and cooperative effects in enhancing hydrogen bonds. Journal of Chemical Physics 2014, 141 (24).

507. Zhou, N.;  Lu, Z.;  Wu, Q.; Zhang, Y., Improved parameterization of interatomic potentials for rare gas dimers with density-based energy decomposition analysis. Journal of Chemical Physics 2014, 140 (21).

508. Yu, F., Double-Hybrid Density Functionals Free of Dispersion and Counterpoise Corrections for Non-Covalent Interactions. Journal of Physical Chemistry A 2014, 118 (17), 3175-3182.

509. Yoshida, T.;  Mashima, A.;  Sasahara, K.; Chuman, H., A simple and efficient dispersion correction to the Hartree-Fock theory. Bioorganic & Medicinal Chemistry Letters 2014, 24 (4), 1037-1042.

510. Wu, Q., Variational nature of the frozen density energy in density-based energy decomposition analysis and its application to torsional potentials. Journal of Chemical Physics 2014, 140 (24).

511. Wang, Q.;  Zhang, B.; Huang, Z., Theoretical study on H2Y center dot center dot center dot Ag-X (X= F, Cl, Br, I; Y = O, S) complexes: Structures, energies and bonding. Chemical Physics Letters 2014, 614, 5-9.

512. Wang, C.;  Danovich, D.;  Mo, Y.; Shaik, S., On The Nature of the Halogen Bond. Journal of Chemical Theory and Computation 2014, 10 (9), 3726-3737.

513. Varadwaj, P. R.;  Varadwaj, A.; Jin, B.-Y., Significant evidence of C center dot center dot center dot O and C center dot center dot center dot C long-range contacts in several heterodimeric complexes of CO with CH3-X, should one refer to them as carbon and dicarbon bonds! Physical Chemistry Chemical Physics 2014, 16 (32), 17238-17252.

514. Tzoupis, H.;  Leonis, G.;  Avramopoulos, A.;  Mavromoustakos, T.; Papadopoulos, M. G., Systematic Molecular Dynamics, MM-PBSA, and Ab Initio Approaches to the Saquinavir Resistance Mechanism in HIV-1 PR Due to 11 Double and Multiple Mutations. Journal of Physical Chemistry B 2014, 118 (32), 9538-9552.

515. Turner, M. J.;  Grabowsky, S.;  Jayatilaka, D.; Spackman, M. A., Accurate and Efficient Model Energies for Exploring Intermolecular Interactions in Molecular Crystals. Journal of Physical Chemistry Letters 2014, 5 (24), 4249-4255.

516. Thirman, J.; Head-Gordon, M., Electrostatic Domination of the Effect of Electron Correlation in Intermolecular Interactions. Journal of Physical Chemistry Letters 2014, 5 (8), 1380-1385.

517. Thellamurege, N. M.;  Si, D.;  Cui, F.; Li, H., Quantum mechanical/molecular mechanical/continuum style solvation model: Second order Moller-Plesset perturbation theory. Journal of Chemical Physics 2014, 140 (17).

518. Tang, Q.; Li, Q., Interplay between tetrel bonding and hydrogen bonding interactions in complexes involving F2XO (X = C and Si) and HCN. Computational and Theoretical Chemistry 2014, 1050, 51-57.

519. Su, P.;  Jiang, Z.;  Chen, Z.; Wu, W., Energy Decomposition Scheme Based on the Generalized Kohn-Sham Scheme. Journal of Physical Chemistry A 2014, 118 (13), 2531-2542.

520. Solimannejad, M.;  Rezaei, Z.; Esrafili, M. D., Interplay and competition between the lithium bonding and halogen bonding: R3C center dot center dot center dot XCN center dot center dot center dot LiCN and R3C center dot center dot center dot LiCN center dot center dot center dot XCN as a working model (R = H, CH3; X = Cl, Br). Molecular Physics 2014, 112 (13), 1783-1788.

521. Solimannejad, M.;  Rabbani, M.;  Ahmadi, A.; Esrafili, M. D., Cooperative and diminutive interplay between the sodium bonding with hydrogen and dihydrogen bondings in ternary complexes of NaC3N with HMgH and HCN (HNC). Molecular Physics 2014, 112 (15), 2017-2022.

522. Solimannejad, M.;  Korkani, Z.; Esrafili, M. D., A Computational Study of 1: 1 and 1: 2 Complexes of Naphthalene with Dimethyl Ether. Zeitschrift Fur Physikalische Chemie-International Journal of Research in Physical Chemistry & Chemical Physics 2014, 228 (1), 115-125.

523. Solimannejad, M.;  Bayati, E.; Esrafili, M. D., Enhancement effect of lithium bonding on the strength of pnicogen bonds: XH2P center dot center dot center dot NCLi center dot center dot center dot NCY as a working model (X = F, Cl; Y = H, F, Cl, CN). Molecular Physics 2014, 112 (15), 2058-2062.

524. Soleimannejad, J.;  Nazarnia, E.; Stoeckli-Evans, H., A new pseudopolymorph of diphenic acid and 4,4 '-bipyridine co-crystal: Structural and theoretical study. Journal of Molecular Structure 2014, 1076, 620-628.

525. Singh, S. K.;  Kumar, S.; Das, A., Competition between n -> pi(Ar) and conventional hydrogen bonding (N-H . . . N) interactions: an ab initio study of the complexes of 7-azaindole and fluorosubstituted pyridines. Physical Chemistry Chemical Physics 2014, 16 (19), 8819-8827.

526. Schulze, B.; Schubert, U. S., Beyond click chemistry - supramolecular interactions of 1,2,3-triazoles. Chemical Society Reviews 2014, 43 (8), 2522-2571.

527. Robledo, M.;  Aguirre, N. F.;  Diaz-Tendero, S.;  Martin, F.; Alcami, M., Bonding in exohedral metal-fullerene cationic complexes. Rsc Advances 2014, 4 (95), 53010-53020.

528. Priya, A. M.;  Senthilkumar, L.; Kolandaivel, P., Hydrogen-bonded complexes of serotonin with methanol and ethanol: a DFT study. Structural Chemistry 2014, 25 (1), 139-157.

529. Pilar de Lara-Castells, M.;  Stoll, H.; Mitrushchenkov, A. O., Assessing the Performance of Dispersionless and Dispersion-Accounting Methods: Helium Interaction with Cluster Models of the TiO2(110) Surface. Journal of Physical Chemistry A 2014, 118 (33), 6367-6384.

530. Pilar de Lara-Castells, M.;  Stoll, H.;  Civalleri, B.;  Causa, M.;  Voloshina, E.;  Mitrushchenkov, A. O.; Pi, M., Communication: A combined periodic density functional and incremental wave-function-based approach for the dispersion-accounting time-resolved dynamics of He-4 nanodroplets on surfaces: He-4/graphene. Journal of Chemical Physics 2014, 141 (15).

531. Pandiyan, B. V.;  Deepa, P.; Kolandaivel, P., On the nature of non-covalent interactions in isomers of 2,5-dichloro-1,4-benzoquinone dimers - ground- and excited-state properties. Physical Chemistry Chemical Physics 2014, 16 (37), 19928-19940.

532. Pan, S.;  Moreno, D.;  Merino, G.; Chattaraj, P. K., Stability of Noble-Gas-Bound SiH3+ Clusters. Chemphyschem 2014, 15 (16), 3554-3564.

533. Pan, S.;  Moreno, D.;  Luis Cabellos, J.;  Romero, J.;  Reyes, A.;  Merino, G.; Chattaraj, P. K., In Quest of Strong Be-Ng Bonds among the Neutral Ng-Be Complexes. Journal of Physical Chemistry A 2014, 118 (2), 487-494.

534. Pan, S.;  Moreno, D.;  Luis Cabellos, J.;  Merino, G.; Chattaraj, P. K., Ab Initio Study on the Stability of Ng(n)Be(2)N(2), Ng(n)Be(3)N(2) and NgBeSiN(2) Clusters. Chemphyschem 2014, 15 (12), 2618-2625.

535. Mykolayivna-Lemishko, K.;  Merced Montero-Campillo, M.;  Mo, O.; Yanez, M., Behavior of Carboxylic Acids upon Complexation with Beryllium Compounds. Journal of Physical Chemistry A 2014, 118 (30), 5720-5726.

536. Mondelli, M. A.;  Graminha, A. E.;  Correa, R. S.;  da Silva, M. M.;  Carnizello, A. P.;  Von Poelhsitz, G.;  Ellena, J.;  Deflon, V. M.;  Caramori, G. F.;  Torre, M. H.;  Tavares, D. C.; Batista, A. A., Ruthenium(II)/4,6-dimethyl-2-mercaptopyrimidine complexes: Synthesis, characterization, X-ray structures and in vitro cytotoxicity activities on cancer cell lines. Polyhedron 2014, 68, 312-318.

537. Molina, E. F.;  Parreira, R. L. T.;  De Faria, E. H.;  de Carvalho, H. W. P.;  Caramori, G. F.;  Coimbra, D. F.;  Nassar, E. J.; Ciuffi, K. J., Ureasil-Poly(ethylene oxide) Hybrid Matrix for Selective Adsorption and Separation of Dyes from Water. Langmuir 2014, 30 (13), 3857-3868.

538. Miguel Azofra, L.;  Alkorta, I.; Scheiner, S., Strongly bound noncovalent (SO3)(n):H2CO complexes (n=1, 2). Physical Chemistry Chemical Physics 2014, 16 (35), 18974-18981.

539. Miguel Azofra, L.;  Alkorta, I.; Scheiner, S., An exploration of the ozone dimer potential energy surface. Journal of Chemical Physics 2014, 140 (24).

540. Mendoza Huizar, L. H.;  Rios-Reyes, C. H.; Garcia Sanchez, E., A theoretical study of the intermolecular interactions in the p-azoxyanisole liquid crystal. Journal of Molecular Liquids 2014, 199, 530-537.

541. Ma, L.;  Huang, Z.;  Niu, X.;  Zhang, B.; Wang, Q., Theoretical study on the selectivity of the insertion xenon atom into hypohalous acids. Inorganica Chimica Acta 2014, 414, 210-216.

542. Ma, F.; Li, A., A computational study of pnicogen hydride interaction in complexes XH2P. . .HBeY. Computational and Theoretical Chemistry 2014, 1045, 78-85.

543. Lo, R.; Ganguly, B., Exploiting Weak Noncovalent Cation ... pi Interaction for Designing a Molecular Container for Storage of Methane Molecules with Lithiated Carbene Superbases. Journal of Physical Chemistry C 2014, 118 (13), 6680-6689.

544. Li, Z.-F.;  Yang, X.-P.;  Li, H.-X.; Guo, Z., Electronic Structure of Gold Carbonyl Compounds RAuL (R = CF3, BO, Br, Cl, CH3, HCC, Mes(3)P, SIDipp; L = CO, N-2, BO) and Origins of Aurophilic Interactions in the Clusters RAuL (n) (n=2-4): A Theoretical Study. Organometallics 2014, 33 (19), 5101-5110.

545. Li, Z.-F.;  Li, H.-X.; Yang, X.-P., The mutual interactions based on amphipathic tetraoxacalix 2 arene 2 triazine: recognition cases of anion and cation investigated by a computational study. Physical Chemistry Chemical Physics 2014, 16 (47), 25876-25882.

546. Li, Z.;  Yang, X.;  DeYonker, N. J.;  Xu, X.;  Guo, Z.; Zhao, C., Binding energies and interaction origins between nonclassical single-electron hydrogen, sodium and lithium bonds and neutral boron-containing radicals: a theoretical investigation. Chinese Science Bulletin 2014, 59 (21), 2597-2607.

547. Li, Q.;  Guo, X.;  Yang, X.;  Li, W.;  Cheng, J.; Li, H.-B., A sigma-hole interaction with radical species as electron donors: does single-electron tetrel bonding exist? Physical Chemistry Chemical Physics 2014, 16 (23), 11617-11625.

548. Leonis, G.;  Avramopoulos, A.;  Salmas, R. E.;  Durdagi, S.;  Yurtsever, M.; Papadopoulos, M. G., Elucidation of Conformational States, Dynamics, and Mechanism of Binding in Human kappa-Opioid Receptor Complexes. Journal of Chemical Information and Modeling 2014, 54 (8), 2294-2308.

549. Lalitha, M.; Senthilkumar, L., DFT study on X-center dot(H2O)(n=1-10) (X=OH, NO2, NO3, CO3) anionic water cluster. Journal of Molecular Graphics & Modelling 2014, 54, 148-163.

550. Kumar, C. D.;  Sharma, B.;  Soujanya, Y.;  Chary, V. N.;  Patpi, S. R.;  Kantevari, S.;  Sastry, G. N.; Prabhakar, S., Evaluating the cation binding strength and selectivity of calix 4 pyrroles: a computational and ESI-MS/MS study. Physical Chemistry Chemical Physics 2014, 16 (32), 17266-17271.

551. Krishnakumar, P.; Maity, D. K., Effect of Microhydration on Dissociation of Trifluoroacetic Acid. Journal of Physical Chemistry A 2014, 118 (29), 5443-5453.

552. Khatua, M.;  Pan, S.; Chattaraj, P. K., Confinement of (HF)2 in C-n (n=60, 70, 80,90) cages. Chemical Physics Letters 2014, 616, 49-54.

553. Jana, K.; Ganguly, B., In Silico Studies to Explore the Mutagenic Ability of 5-Halo/Oxy/Li-Oxy-Uracil Bases with Guanine of DNA Base Pairs. Journal of Physical Chemistry A 2014, 118 (41), 9753-9761.

554. Hirao, H.;  Thellamurege, N.; Zhang, X., Applications of density functional theory to iron-containing molecules of bioinorganic interest. Frontiers in Chemistry 2014, 2.

555. Hill, J. G.; Das, A., Interaction in the indole center dot center dot center dot imidazole heterodimer: structure, Franck-Condon analysis and energy decomposition. Physical Chemistry Chemical Physics 2014, 16 (23), 11754-11762.

556. Guo, X.;  Cao, L.;  Li, Q.;  Li, W.; Cheng, J., Competition between pi-hole interaction and hydrogen bond in the complexes of F2XO (X = C and Si) and HCN. Journal of Molecular Modeling 2014, 20 (11).

557. Guan, L.; Mo, Y., Electron Transfer in Pnicogen Bonds. Journal of Physical Chemistry A 2014, 118 (39), 8911-8921.

558. Gadre, S. R.;  Yeole, S. D.; Sahu, N., Quantum Chemical Investigations on Molecular Clusters. Chemical Reviews 2014, 114 (24), 12132-12173.

559. Friedman, R., Structural and computational insights into the versatility of cadmium binding to proteins. Dalton Transactions 2014, 43 (7), 2878-2887.

560. Fernandez Villanueva, E.;  Mo, O.; Yanez, M., On the existence and characteristics of pi-beryllium bonds. Physical Chemistry Chemical Physics 2014, 16 (33), 17531-17536.

561. Fang, D.;  Piquemal, J.-P.;  Liu, S.; Cisneros, G. A., DFT-steric-based energy decomposition analysis of intermolecular interactions. Theoretical Chemistry Accounts 2014, 133 (5).

562. Esrafili, M. D.;  Vakili, M.; Solimannejad, M., Cooperative interaction between pi-hole and single-electron sigma-hole interactions in O2S center dot center dot center dot NCX center dot center dot center dot CH3 and O2Se center dot center dot center dot NCX center dot center dot center dot CH3 complexes (X = F, Cl, Br and I). Molecular Physics 2014, 112 (16), 2078-2084.

563. Esrafili, M. D.;  Vakili, M.; Solimannejad, M., Theoretical study of the complementarity in halogen-bonded complexes involving nitrogen and halogen as negative sites. Journal of Molecular Modeling 2014, 20 (2).

564. Esrafili, M. D.;  Vakili, M.; Solimannejad, M., Cooperative effects in pnicogen bonding: (PH2F)(2-7) and (PH2Cl)(2-7) clusters. Chemical Physics Letters 2014, 609, 37-41.

565. Esrafili, M. D.; Vakili, M., Halogen bonds enhanced by sigma-hole and pi-hole interactions: a comparative study on cooperativity and competition effects between X center dot center dot center dot N and S center dot center dot center dot N interactions in H3N center dot center dot center dot XCN center dot center dot center dot SF2 and H3N center dot center dot center dot XCN center dot center dot center dot SO2 complexes (X=F, Cl, Br and I). Journal of Molecular Modeling 2014, 20 (6).

566. Esrafili, M. D.; Vakili, M., Cooperativity effects between sigma-hole interactions: a theoretical evidence for mutual influence between chalcogen bond and halogen bond interactions in F2S center dot center dot center dot NCX center dot center dot center dot NCY complexes (X = F, Cl, Br, I; Y = H, F, OH). Molecular Physics 2014, 112 (20), 2746-2752.

567. Esrafili, M. D.; Solimannejad, M., On the strength and nature of intermolecular X center dot center dot center dot O interactions in CF2ClBr-O-3 complexes (X = F, Cl, Br): an ab initio investigation. Canadian Journal of Chemistry 2014, 92 (1), 33-39.

568. Esrafili, M. D.; Shahabivand, S., A theoretical evidence for cooperativity effects in fluorine-centered halogen bonds: linear (FCN)(2-7) and (FNC)(2-7) clusters. Structural Chemistry 2014, 25 (2), 403-408.

569. Esrafili, M. D.; Mohammadirad, N., Halogen bond interactions enhanced by sodium bonds - Theoretical evidence for cooperative and substitution effects in NCX center dot center dot center dot NCNa center dot center dot center dot NCY complexes (X = F, Cl, Br, I; Y = H, F, OH). Canadian Journal of Chemistry 2014, 92 (7), 653-658.

570. Esrafili, M. D.;  Mohammadian-Sabet, F.; Solimannejad, M., A theoretical evidence for mutual influence between S center dot center dot center dot N(C) and hydrogen/lithium/halogen bonds: competition and interplay between pi-hole and sigma-hole interactions. Structural Chemistry 2014, 25 (4), 1197-1205.

571. Esrafili, M. D.; Mohammadian-Sabet, F., Halogen-Bond Interactions Enhanced by Charge-Assisted Hydrogen Bonds: An Ab Initio Study. Bulletin of the Chemical Society of Japan 2014, 87 (8), 882-889.

572. Esrafili, M. D.; Mohammadian-Sabet, F., Cooperative effects in hydrogen bond and pnicogen bond: a comparative study. Canadian Journal of Chemistry 2014, 92 (12), 1151-1156.

573. Esrafili, M. D.;  Juyban, P.; Solimannejad, M., Exploring lithium bonding interactions between noble-gas hydrides HXeY and LiX molecules (Y = H, CN, NC and X = H, CN, NC, OH, NH2, CH3): A theoretical study. Computational and Theoretical Chemistry 2014, 1027, 84-90.

574. Esrafili, M. D.; Juyban, P., CNXeCl and CNXeBr species as halogen bond donors: a quantum chemical study on the structure, properties, and nature of halogen center dot center dot center dot nitrogen interactions. Journal of Molecular Modeling 2014, 20 (4).

575. Esrafili, M. D.;  Ghanbari, M.; Mohammadian-Sabet, F., Substituent effects on cooperativity of pnicogen bonds. Journal of Molecular Modeling 2014, 20 (9).

576. Esrafili, M. D.;  Fatehi, P.; Solimannejad, M., Mutual influence between conventional and unconventional lithium bonds. Journal of Molecular Graphics & Modelling 2014, 49, 129-137.

577. Esrafili, M. D.;  Fatehi, P.; Solimannejad, M., Mutual interplay between pnicogen bond and dihydrogen bond in HMH center dot center dot center dot HCN center dot center dot center dot PH2X complexes (M = Be, Mg, Zn; X = H, F, Cl). Computational and Theoretical Chemistry 2014, 1034, 1-6.

578. Esrafili, M. D.;  Esmailpour, P.;  Mohammadian-Sabet, F.; Solimannejad, M., Substituent Effects on Cooperativity Between Lithium Bonds. International Journal of Quantum Chemistry 2014, 114 (4), 295-301.

579. Donoso-Tauda, O.;  Jaque, P.;  Elguero, J.; Alkorta, I., Traditional and Ion-Pair Halogen-Bonded Complexes Between Chlorine and Bromine Derivatives and a Nitrogen-Heterocyclic Carbene. Journal of Physical Chemistry A 2014, 118 (40), 9552-9560.

580. Dognon, J.-P., Theoretical insights into the chemical bonding in actinide complexes. Coordination Chemistry Reviews 2014, 266, 110-122.

581. Deepa, P.;  Solomon, R. V.;  Vedha, S. A.;  Kolandaivel, P.; Venuvanalingam, P., The nature of hydrogen bonding in R-2(2)(8) crystal motifs - a computational exploration. Molecular Physics 2014, 112 (24), 3195-3205.

582. Cheng, N.;  Bi, F.;  Liu, Y.;  Zhang, C.; Liu, C., The structures and properties of halogen bonds involving polyvalent halogen in complexes of FXOn (X = Cl, Br; n=0-3)-CH3CN. New Journal of Chemistry 2014, 38 (3), 1256-1263.

583. Chang, X.;  Su, P.; Wu, W., Internal rotation barrier of the XH3-YH3 (X, Y = C or Si) molecules. An energy decomposition analysis study. Chemical Physics Letters 2014, 610, 246-250.

584. Carrazana-Garcia, J. A.;  Cabaleiro-Lago, E. M.;  Campo-Cacharron, A.; Rodriguez-Otero, J., A theoretical study of ternary indole-cation-anion complexes. Organic & Biomolecular Chemistry 2014, 12 (45), 9145-9156.

585. Caramori, G. F.;  Garcia, L. C.;  Andrada, D. M.; Frenking, G., Ruthenophanes: Evaluating Cation-pi Interactions in Ru(eta(6)-C16H12R4)(NH3)(3) (2+/3+) Complexes. A Computational Insight. Organometallics 2014, 33 (9), 2301-2312.

586. Campo-Cacharron, A.;  Cabaleiro-Lago, E. M.; Rodriguez-Otero, J., Interaction Between Ions and Substituted Buckybowls: A Comprehensive Computational Study. Journal of Computational Chemistry 2014, 35 (21), 1533-1544.

587. Campo-Cacharron, A.;  Cabaleiro-Lago, E. M.;  Carrazana-Garcia, J. A.; Rodriguez-Otero, J., Interaction of Aromatic Units of Amino Acids with Guanidinium Cation: The Interplay of pi...pi, X-H center dot center dot center dot pi, and M+ center dot center dot center dot pi Contacts. Journal of Computational Chemistry 2014, 35 (17), 1290-1301.

588. Biswas, A. K.;  Lo, R.;  Si, M. K.; Ganguly, B., Superbasicity of silylene derivatives achieved via non-covalent intramolecular cation center dot center dot center dot pi interactions and exploited as molecular containers for CO2. Physical Chemistry Chemical Physics 2014, 16 (24), 12567-12575.

589. Bhattacharyya, S.; Wategaonkar, S., ZEKE Photoelectron Spectroscopy of p-Fluorophenol center dot center dot center dot H2S/H2O Complexes and Dissociation Energy Measurement Using the Birge-Sponer Extrapolation Method. Journal of Physical Chemistry A 2014, 118 (40), 9386-9396.

590. Baranac-Stojanovic, M., Gauche preference in 1,2-difluoroethane originates from both orbital and electrostatic stabilization interactions. Rsc Advances 2014, 4 (83), 43834-43838.

591. Baranac-Stojanovic, M., Aromaticity and Stability of Azaborines. Chemistry-a European Journal 2014, 20 (50), 16558-16565.

592. Baishya, A.;  Mundlapati, V. R.;  Nembenna, S.; Biswal, H. S., Structure, bonding and energetics of N-heterocyclic carbene (NHC) stabilized low oxidation state group 2 (Be, Mg, Ca, Sr and Ba) metal complexes: A theoretical study. Journal of Chemical Sciences 2014, 126 (6), 1781-1788.

593. Andriani, K. F.;  Caramori, G. F.;  Doro, F. G.; Tame Parreira, R. L., Ru-NO and Ru-NO2 bonding linkage isomerism in cis- Ru(NO)(NO)(bpy)(2) (2+/+) complexes - a theoretical insight. Dalton Transactions 2014, 43 (23), 8792-8804.

594. Alkorta, I.;  Elguero, J.; Solimannejad, M., Single Electron Pnicogen Bonded Complexes. Journal of Physical Chemistry A 2014, 118 (5), 947-953.

595. Yu, F., Intermolecular Interactions of Formic Acid with Benzene: Energy Decomposition Analyses with Ab Initio MP2 and Double-Hybrid Density Functional Computations. International Journal of Quantum Chemistry 2013, 113 (21), 2355-2360.

596. Xu, J.;  Xu, L.;  Xu, M.-b.;  Zhao, L.;  Wu, X.-m.;  Wen, S.-c.; Liu, W.-h., Theoretical analyses of the host-guest interaction within chlorine hydrate. International Journal of Quantum Chemistry 2013, 113 (19), 2228-2233.

597. Wolf, L. M.; Denmark, S. E., A Theoretical Investigation on the Mechanism and Stereochemical Course of the Addition of (E)-2-Butenyltrimethylsilane to Acetaldehyde by Electrophilic and Nucleophilic Activation. Journal of the American Chemical Society 2013, 135 (12), 4743-4756.

598. Thellamurege, N.; Hirao, H., Water Complexes of Cytochrome P450: Insights from Energy Decomposition Analysis. Molecules 2013, 18 (6), 6782-6791.

599. Solimannejad, M.;  Rezaei, Z.; Esrafili, M. D., Competition and interplay between the lithium bonding and hydrogen bonding: R3C center dot center dot center dot HY center dot center dot center dot LiY and R3C center dot center dot center dot LiY center dot center dot center dot HY triads as a working model (R=H, CH3; Y=CN, NC). Journal of Molecular Modeling 2013, 19 (11), 5031-5035.

600. Solimannejad, M.;  Rabbani, M.; Esrafili, M. D., Toward understanding the role of water molecules in the uptake of nitrosyl hydride by sulfuric acid aerosols: A computational study. Computational and Theoretical Chemistry 2013, 1017, 78-84.

601. Solimannejad, M.;  Ghafari, S.; Esrafili, M. D., Theoretical insight into cooperativity in lithium-bonded complexes: Linear clusters of LiCN and LiNC. Chemical Physics Letters 2013, 577, 6-10.

602. Semrouni, D.;  Isley, W. C., III;  Clavaguera, C.;  Dognon, J.-P.;  Cramer, C. J.; Gagliardi, L., Ab Initio Extension of the AMOEBA Polarizable Force Field to Fe2+. Journal of Chemical Theory and Computation 2013, 9 (7), 3062-3071.

603. Schalk, O.;  Liang, Y.; Unterreiner, A.-N., On Ligand Binding Energies in Porphyrinic Systems. Zeitschrift Fur Physikalische Chemie-International Journal of Research in Physical Chemistry & Chemical Physics 2013, 227 (1), 35-47.

604. Penfold, T. J.;  Tavernelli, I.;  Doemer, M.;  Abela, R.;  Rothlisberger, U.; Chergui, M., Solvent rearrangements during the transition from hydrophilic to hydrophobic solvation. Chemical Physics 2013, 410, 25-30.

605. Pan, S.;  Jalife, S.;  Romero, J.;  Reyes, A.;  Merino, G.; Chattaraj, P. K., Attractive Xe-Li interaction in Li-decorated clusters. Computational and Theoretical Chemistry 2013, 1021, 62-69.

606. Pan, S.;  Contreras, M.;  Romero, J.;  Reyes, A.;  Chattaraj, P. K.; Merino, G., C5Li7+ and O2Li5+ as Noble-Gas-Trapping Agents. Chemistry-a European Journal 2013, 19 (7), 2322-2329.

607. Okoshi, M.;  Yamada, Y.;  Yamada, A.; Nakai, H., Theoretical Analysis on De-Solvation of Lithium, Sodium, and Magnesium Cations to Organic Electrolyte Solvents. Journal of the Electrochemical Society 2013, 160 (11), A2160-A2165.

608. Niu, X.;  Huang, Z.;  Ma, L.;  Shen, T.; Guo, L., Density functional theory, natural bond orbital and quantum theory of atoms in molecule analyses on the hydrogen bonding interactions in tryptophan-water complexes. Journal of Chemical Sciences 2013, 125 (4), 949-958.

609. Mondal, D.;  Li, S. Y.;  Bellucci, L.;  Laino, T.;  Tafi, A.;  Guccione, S.; Lepore, S. D., Stereoretentive Chlorination of Cyclic Alcohols Catalyzed by Titanium(IV) Tetrachloride: Evidence for a Front Side Attack Mechanism. Journal of Organic Chemistry 2013, 78 (5), 2118-2127.

610. Moncada, F.;  Uribe, L. S.;  Romero, J.; Reyes, A., Hydrogen isotope effects on covalent and noncovalent interactions: The case of protonated rare gas clusters. International Journal of Quantum Chemistry 2013, 113 (10), 1556-1561.

611. Mohajeri, A.;  Baresh, I.; Alipour, M., Prediction and characterization of halogen-hydride interaction in CunHn center dot center dot center dot ClC(2)Z and CunH center dot center dot center dot ClC(2)Z complexes (n=2-5; Z = H, F, CH3). Structural Chemistry 2013, 24 (1), 339-348.

612. Majumder, M.;  Mishra, B. K.; Sathyamurthy, N., CH center dot center dot center dot pi and pi center dot center dot center dot pi interaction in benzene-acetylene clusters. Chemical Physics Letters 2013, 557, 59-65.

613. Maity, D. K., How Much Water Is Needed To Ionize Formic Acid? Journal of Physical Chemistry A 2013, 117 (36), 8660-8670.

614. Mahadevi, A. S.; Sastry, G. N., Cation-pi Interaction: Its Role and Relevance in Chemistry, Biology, and Material Science. Chemical Reviews 2013, 113 (3), 2100-2138.

615. Ma, L.;  Huang, Z.;  Niu, X.;  Shen, T.; Guo, L., A theoretical study on the hydrogen bonding interactions in HXeCCH center dot center dot center dot Y (Y = H2O and HF) complexes. Computational and Theoretical Chemistry 2013, 1017, 14-21.

616. Kumar, S.; Das, A., Observation of exclusively pi-stacked heterodimer of indole and hexafluorobenzene in the gas phase. Journal of Chemical Physics 2013, 139 (10).

617. Knizia, G., Intrinsic Atomic Orbitals: An Unbiased Bridge between Quantum Theory and Chemical Concepts. Journal of Chemical Theory and Computation 2013, 9 (11), 4834-4843.

618. Hou, X.-J.;  He, P.;  Li, H.; Wang, X., Understanding the Adsorption Mechanism of C2H2, CO2, and CH4 in Isostructural Metal-Organic Frameworks with Coordinatively Unsaturated Metal Sites. Journal of Physical Chemistry C 2013, 117 (6), 2824-2834.

619. Horn, P. R.;  Sundstrom, E. J.;  Baker, T. A.; Head-Gordon, M., Unrestricted absolutely localized molecular orbitals for energy decomposition analysis: Theory and applications to intermolecular interactions involving radicals. Journal of Chemical Physics 2013, 138 (13).

620. Hadad, C. Z.;  Restrepo, A.;  Jenkins, S.;  Ramirez, F.; David, J., Hydrophobic meddling in small water clusters. Theoretical Chemistry Accounts 2013, 132 (8).

621. Guo, L.;  Huang, Z.;  Shen, T.;  Ma, L.; Niu, X., Theoretical Study on the Hydrogen Bonding Interactions in Complexes of 5-Hydroxytryptamine with Water. Chinese Journal of Chemistry 2013, 31 (8), 1079-1086.

622. Green, M. C.;  Fedorov, D. G.;  Kitaura, K.;  Francisco, J. S.; Slipchenko, L. V., Open-shell pair interaction energy decomposition analysis (PIEDA): Formulation and application to the hydrogen abstraction in tripeptides. Journal of Chemical Physics 2013, 138 (7).

623. Graff, M.; Dobrowolski, J. C., On tautomerism of diazinones. Computational and Theoretical Chemistry 2013, 1026, 55-64.

624. Flock, J.;  Suljanovic, A.;  Torvisco, A.;  Schoefberger, W.;  Gerke, B.;  Poettgen, R.;  Fischer, R. C.; Flock, M., The Role of 2,6-Diaminopyridine Ligands in the Isolation of an Unprecedented, Low-Valent Tin Complex. Chemistry-a European Journal 2013, 19 (46), 15504-15517.

625. Esraili, M. D.;  Mohammadian-Sabet, F.;  Esmailpour, P.; Solimannejad, M., Cooperativity between fluorine-centered halogen bonds: investigation of substituent effects. Journal of Molecular Modeling 2013, 19 (12), 5625-5632.

626. Esrafili, M. D.; Solimannejad, M., Revealing substitution effects on the strength and nature of halogen-hydride interactions: a theoretical study. Journal of Molecular Modeling 2013, 19 (9), 3767-3777.

627. Esrafili, M. D.;  Shahabivand, S.; Vessally, E., HRgCN and HRgNC as halogen bond acceptors (Rg = Kr and Xe): A theoretical study upon strength and nature of halogen center dot center dot center dot nitrogen and halogen center dot center dot center dot carbon interactions. Computational and Theoretical Chemistry 2013, 1020, 1-6.

628. Esrafili, M. D.;  Mohammdain-Sabet, F.; Esmailpour, P., Theoretical study on cooperative effects between Xa <-N and Xa <-Carbene halogen bonds (X = F,Cl,Br and I). Journal of Molecular Modeling 2013, 19 (11), 4797-4804.

629. Esrafili, M. D.; Mohammadirad, N., Insights into the strength and nature of carbene center dot center dot center dot halogen bond interactions: a theoretical perspective. Journal of Molecular Modeling 2013, 19 (6), 2559-2566.

630. Esrafili, M. D.;  Esmailpour, P.;  Mohammadian-Sabet, F.; Solimannejad, M., Theoretical study of the interplay between halogen bond and lithium-pi interactions: Cooperative and diminutive effects. Chemical Physics Letters 2013, 588, 47-50.

631. Esrafili, M. D.; Behzadi, H., Investigation into the nature of interactions in aspirin-water clusters including SAPT, AIM and NBO theories. Molecular Simulation 2013, 39 (8), 629-639.

632. Duarte Lopez, A. H.;  Caramori, G. F.;  Coimbra, D. F.;  Tame Parreira, R. L.; da Silva, E. H., The Two Faces of Hydrogen-Bond Strength on Triple AAA-DDD Arrays. Chemphyschem 2013, 14 (17), 3994-4001.

633. Duarte, D. J. R.;  Sosa, G. L.; Peruchena, N. M., Nature of halogen bonding. A study based on the topological analysis of the Laplacian of the electron charge density and an energy decomposition analysis. Journal of Molecular Modeling 2013, 19 (5), 2035-2041.

634. Du, L.;  Gao, J.;  Bi, F.;  Wang, L.; Liu, C., A Polarizable Ellipsoidal Force Field for Halogen Bonds. Journal of Computational Chemistry 2013, 34 (23), 2032-2040.

635. Deshmukh, M. M.;  Ohba, M.;  Kitagawa, S.; Sakaki, S., Absorption of CO2 and CS2 into the Hofmann-Type Porous Coordination Polymer: Electrostatic versus Dispersion Interactions. Journal of the American Chemical Society 2013, 135 (12), 4840-4849.

636. David Gonzalez, J.;  Florez, E.;  Romero, J.;  Reyes, A.; Restrepo, A., Microsolvation of Mg2+, Ca2+: strong influence of formal charges in hydrogen bond networks. Journal of Molecular Modeling 2013, 19 (4), 1763-1777.

637. Dabbagh, H. A.;  Zamani, M.; Fakhraee, S., The nature of resonance and hyperconjugation for cyclic beta-silyl substituted carbocations: NBO, NRT, EDA, and NMR studies. Research on Chemical Intermediates 2013, 39 (5), 2011-2033.

638. da Costa, L. M.;  Stoyanov, S. R.;  Damasceno, R. N.; Carneiro, J. W. d. M., Density Functional Theory Investigation of the Binding Interactions between Phosphoryl, Carbonyl, Imino, and Thiocarbonyl Ligands and the Pentaaqua Nickel(II) Complex: Coordination Affinity and Associated Parameters. International Journal of Quantum Chemistry 2013, 113 (24), 2621-2628.

639. da Costa, L. M.;  Ferreira, G. B.; Carneiro, J. W. d. M., DFT studies of imino and thiocarbonyl ligands with the pentaaqua Mg2+ cation: affinity and associated parameters. Journal of Molecular Modeling 2013, 19 (6), 2669-2677.

640. Coulaud, E.;  Malrieu, J.-P.;  Guihery, N.; Ferre, N., Additive Decomposition of the Physical Components of the Magnetic Coupling from Broken Symmetry Density Functional Theory Calculations. Journal of Chemical Theory and Computation 2013, 9 (8), 3429-3436.

641. Church, J.;  Pezeshki, S.;  Davis, C.; Lin, H., Charge Transfer and Polarization for Chloride Ions Bound in CIC Transport Proteins: Natural Bond Orbital and Energy Decomposition Analyses. Journal of Physical Chemistry B 2013, 117 (50), 16029-16043.

642. Choi, C. H.;  Re, S.;  Rashid, M. H. O.;  Li, H.;  Feig, M.; Sugita, Y., Solvent Electronic Polarization Effects on Na+-Na+ and Cl--Cl- Pair Associations in Aqueous Solution. Journal of Physical Chemistry B 2013, 117 (31), 9273-9279.

643. Caramori, G. F.;  Kunitz, A. G.;  Coimbra, D. F.;  Garcia, L. C.; Fonseca, D. E. P., The Ru-NO Bonding in Nitrosyl- poly(1-pyrazolyl)borate ruthenium Complexes: a Theoretical Insight based on EDA. Journal of the Brazilian Chemical Society 2013, 24 (9), 1487-U285.

644. Beyhan, S. M.;  Gotz, A. W.; Visscher, L., Bond energy decomposition analysis for subsystem density functional theory. Journal of Chemical Physics 2013, 138 (9).

645. Azar, R. J.;  Horn, P. R.;  Sundstrom, E. J.; Head-Gordon, M., Useful lower limits to polarization contributions to intermolecular interactions using a minimal basis of localized orthogonal orbitals: Theory and analysis of the water dimer. Journal of Chemical Physics 2013, 138 (8).

646. Yokogawa, D., Development of the isotropic site-site potential for exchange repulsion energy and combination with the isotropic site-site potential for electrostatic part. Journal of Chemical Physics 2012, 137 (20).

647. Wu, J. I.;  Fernandez, I.;  Mo, Y.; Schleyer, P. v. R., Why Cyclooctatetraene Is Highly Stabilized: The Importance of "Two-Way" (Double) Hyperconjugation. Journal of Chemical Theory and Computation 2012, 8 (4), 1280-1287.

648. Wang, L.;  Zhang, Z.;  Wang, Y.;  Wu, Y.; Zhang, S., O center dot center dot center dot pi and O-H center dot center dot center dot pi interactions: the first disclosure of the nature of 1,3,4-oxadiazol center dot center dot center dot aromatic contacts. Crystengcomm 2012, 14 (23), 7877-7881.

649. Vijay, D.;  Sakurai, H.;  Subramanian, V.; Sastry, G. N., Where to bind in buckybowls? The dilemma of a metal ion. Physical Chemistry Chemical Physics 2012, 14 (9), 3057-3065.

650. Su, P.;  Liu, H.; Wu, W., Free energy decomposition analysis of bonding and nonbonding interactions in solution. Journal of Chemical Physics 2012, 137 (3).

651. Steinmann, S. N.;  Piemontesi, C.;  Delacht, A.; Corminboeuf, C., Why are the Interaction Energies of Charge-Transfer Complexes Challenging for DFT? Journal of Chemical Theory and Computation 2012, 8 (5), 1629-1640.

652. Shen, T.;  Huang, Z.;  Guo, L.; Wang, H., An ab initio study on the insertion of radon atoms into hypohalous acids. Inorganica Chimica Acta 2012, 386, 68-72.

653. Rosenberg, R. E., Does Fluoromethane Form a Hydrogen Bond with Water? Journal of Physical Chemistry A 2012, 116 (44), 10842-10849.

654. Oliveira, B. G.; Araujo, R. C. M. U., SAPT: HYDROGEN BOND OR van der WAALS INTERACTION? Quimica Nova 2012, 35 (10), 2002-2012.

655. Mikulski, D.; Molski, M., Quantum-mechanical computations on the electronic structure of trans-resveratrol and trans-piceatannol: a theoretical study of the stacking interactions in trans-resveratrol dimers. Journal of Molecular Modeling 2012, 18 (7), 3255-3266.

656. Kumar, S.;  Pande, V.; Das, A., pi-Hydrogen Bonding Wins over Conventional Hydrogen Bonding Interaction: A Jet-Cooled Study of Indole center dot center dot center dot Furan Heterodimer. Journal of Physical Chemistry A 2012, 116 (5), 1368-1374.

657. Kumar, S.;  Mukherjee, A.; Das, A., Structure of Indole center dot center dot center dot Imidazole Heterodimer in a Supersonic Jet: A Gas Phase Study on the Interaction between the Aromatic Side Chains of Tryptophan and Histidine Residues in Proteins. Journal of Physical Chemistry A 2012, 116 (47), 11573-11580.

658. Kumar, S.; Das, A., Mimicking trimeric interactions in the aromatic side chains of the proteins: A gas phase study of indole ... (pyrrole)(2) heterotrimer. Journal of Chemical Physics 2012, 136 (17).

659. Kumar, S.; Das, A., Effect of acceptor heteroatoms on pi-hydrogen bonding interactions: A study of indole center dot center dot center dot thiophene heterodimer in a supersonic jet. Journal of Chemical Physics 2012, 137 (9).

660. Kumar, R. M.;  Baskar, P.;  Balamurugan, K.;  Das, S.; Subramanian, V., On the Perturbation of the H-Bonding Interaction in Ethylene Glycol Clusters upon Hydration. Journal of Physical Chemistry A 2012, 116 (17), 4239-4247.

661. Huang, Z.;  Guo, L.;  Shen, T.;  Ma, L.; Niu, X., Theoretical study of HKrOX (X = F, Cl, Br and I): structure, anharmonic vibrational spectroscopy, stability and bonding. Physical Chemistry Chemical Physics 2012, 14 (22), 8083-8089.

662. Gordon, M. S.;  Fedorov, D. G.;  Pruitt, S. R.; Slipchenko, L. V., Fragmentation Methods: A Route to Accurate Calculations on Large Systems. Chemical Reviews 2012, 112 (1), 632-672.

663. Gao, W.;  Feng, H.;  Xuan, X.; Chen, L., A theoretical study of N-H center dot center dot center dot pi H-bond interaction of pyrrole: from clusters to the liquid. Molecular Physics 2012, 110 (18), 2151-2161.

664. Gao, W.;  Feng, H.;  Xuan, X.; Chen, L., The assessment and application of an approach to noncovalent interactions: the energy decomposition analysis (EDA) in combination with DFT of revised dispersion correction (DFT-D3) with Slater-type orbital (STO) basis set. Journal of Molecular Modeling 2012, 18 (10), 4577-4589.

665. Fedorov, D. G.; Kitaura, K., Energy Decomposition Analysis in Solution Based on the Fragment Molecular Orbital Method. Journal of Physical Chemistry A 2012, 116 (1), 704-719.

666. Esrafili, M. D.; Ahmadi, B., A theoretical investigation on the nature of Cl center dot center dot center dot N and Br center dot center dot center dot N halogen bonds in F-Ar-X center dot center dot center dot NCY complexes (X = Cl, Br and Y = H, F, Cl, Br, OH, NH2, CH3 and CN). Computational and Theoretical Chemistry 2012, 997, 77-82.

667. da Costa, L. M.;  Amorim, R. M.;  de Macedo Cruz, M. T.; Carneiro, J. W. d. M., Density Functional Theory studies on interactions of phosphoryl ligands with a pentaaqua Ca2+ complex: Bond interaction analysis. Computational and Theoretical Chemistry 2012, 999, 7-12.

668. Cobar, E. A.;  Horn, P. R.;  Bergman, R. G.; Head-Gordon, M., Examination of the hydrogen-bonding networks in small water clusters (n=2-5, 13, 17) using absolutely localized molecular orbital energy decomposition analysis. Physical Chemistry Chemical Physics 2012, 14 (44), 15328-15339.

669. Carrazana-Garcia, J. A.;  Rodriguez-Otero, J.; Cabaleiro-Lago, E. M., A Computational Study of Anion-Modulated Cation-pi Interactions. Journal of Physical Chemistry B 2012, 116 (20), 5860-5871.

670. Camaioni, D. M.;  Ginovska-Pangovska, B.;  Schenter, G. K.;  Kathmann, S. M.; Autrey, T., Analysis of the Activation and Heterolytic Dissociation of H-2 by Frustrated Lewis Pairs: NH3/BX3 (X = H, F, and Cl). Journal of Physical Chemistry A 2012, 116 (26), 7228-7237.

671. Zhang, P.;  Fiedler, L.;  Leverentz, H. R.;  Truhlar, D. G.; Gao, J., Polarized Molecular Orbital Model Chemistry. 2. The PMO Method. Journal of Chemical Theory and Computation 2011, 7 (4), 857-867.

672. Wu, W.;  Su, P.;  Shaik, S.; Hiberty, P. C., Classical Valence Bond Approach by Modern Methods. Chemical Reviews 2011, 111 (11), 7557-7593.

673. Wang, C.;  Ying, F.;  Wu, W.; Mo, Y., Sensing or No Sensing: Can the Anomeric Effect Be Probed by a Sensing Molecule? Journal of the American Chemical Society 2011, 133 (34), 13731-13736.

674. Steinmann, S. N.;  Corminboeuf, C.;  Wu, W.; Mo, Y., Dispersion-Corrected Energy Decomposition Analysis for Intermolecular Interactions Based on the BLW and dDXDM Methods. Journal of Physical Chemistry A 2011, 115 (21), 5467-5477.

675. Si, D.; Li, H., Analytic energy gradients in combined second order Moller-Plesset perturbation theory and conductorlike polarizable continuum model calculation. Journal of Chemical Physics 2011, 135 (14).

676. Romero, J.;  Reyes, A.;  David, J.; Restrepo, A., Understanding microsolvation of Li+: structural and energetical analyses. Physical Chemistry Chemical Physics 2011, 13 (33), 15264-15271.

677. Ramos-Cordoba, E.;  Lambrecht, D. S.; Head-Gordon, M., Charge-transfer and the hydrogen bond: Spectroscopic and structural implications from electronic structure calculations. Faraday Discussions 2011, 150, 345-362.

678. Mo, Y.;  Bao, P.; Gao, J., Energy decomposition analysis based on a block-localized wavefunction and multistate density functional theory. Physical Chemistry Chemical Physics 2011, 13 (15), 6760-6775.

679. Li, Q.;  Jing, B.;  Liu, Z.;  Li, W.;  Cheng, J.;  Gong, B.; Sun, J., Comparative Study of XO center dot center dot center dot ClF and XS center dot center dot center dot ClF (X = H, CH3, and F) Halogen-Bonded Complexes. International Journal of Quantum Chemistry 2011, 111 (14), 3856-3863.

680. Kumar, S.;  Biswas, P.;  Kaul, I.; Das, A., Competition between Hydrogen Bonding and Dispersion Interactions in the Indole center dot center dot center dot Pyridine Dimer and (Indole)(2) center dot center dot center dot Pyridine Trimer Studied in a Supersonic Jet. Journal of Physical Chemistry A 2011, 115 (26), 7461-7472.

681. Jing, B.;  Li, Q.-z.;  Gong, B.-a.;  Liu, Z.-b.;  Li, W.-z.;  Cheng, J.-b.; Sun, J.-z., The prominent enhancing effect and mechanism of the methyl group in the X center dot center dot center dot Y (X = O, S, H3CO, H3CS, (H3C)(2)O, (H3C)(2)S; Y = HCN, HNC) hydrogen-bonded complex. Molecular Physics 2011, 109 (6), 831-838.

682. Ikabata, Y.;  Imamura, Y.; Nakai, H., Interpretation of Intermolecular Geometric Isotope Effect in Hydrogen Bonds: Nuclear Orbital plus Molecular Orbital Study. Journal of Physical Chemistry A 2011, 115 (8), 1433-1439.

683. Durfey, B. L.; Gilbert, T. M., Computational Studies of Lewis Acidities of Tris(fluorophenyl)-Substituted Boranes: An Additive Relationship between Lewis Acidity and Fluorine Position. Inorganic Chemistry 2011, 50 (16), 7871-7879.

684. Deepa, P.;  Kolandaivel, P.; Senthilkumar, K., Hydrogen-bonding studies of amino acid side-chains with DNA base pairs. Molecular Physics 2011, 109 (16), 1995-2008.

685. Castellano, O.;  Gimon, R.; Soscun, H., Theoretical Study of the sigma-pi and pi-pi Interactions in Heteroaromatic Monocyclic Molecular Complexes of Benzene, Pyridine, and Thiophene Dimers: Implications on the Resin-Asphaltene Stability in Crude Oil. Energy & Fuels 2011, 25 (6), 2526-2541.

686. Wang, F. F.;  Jenness, G.;  Al-Saidi, W. A.; Jordan, K. D., Assessment of the performance of common density functional methods for describing the interaction energies of (H2O)(6) clusters. Journal of Chemical Physics 2010, 132 (13).

687. Vacas, T.;  Corzana, F.;  Jimenez-Oses, G.;  Gonzalez, C.;  Gomez, A. M.;  Bastida, A.;  Revuelta, J.; Luis Asensio, J., Role of Aromatic Rings in the Molecular Recognition of Aminoglycoside Antibiotics: Implications for Drug Design. Journal of the American Chemical Society 2010, 132 (34), 12074-12090.

688. Rajchel, L.;  Zuchowski, P. S.;  Szczesniak, M. M.; Chalasinski, G., Derivation of the supermolecular interaction energy from the monomer densities in the density functional theory. Chemical Physics Letters 2010, 486 (4-6), 160-165.

689. Peverati, R.;  Macrina, M.; Baldridge, K. K., Assessment of DFT and DFT-D for Potential Energy Surfaces of Rare Gas Trimers-Implementation and Analysis of Functionals and Extrapolation Procedures. Journal of Chemical Theory and Computation 2010, 6 (7), 1951-1965.

690. Li, Q.;  Jing, B.;  Liu, Z.;  Li, W.;  Cheng, J.;  Gong, B.; Sun, J., Surprising enhancing effect of methyl group on the strength of O center dot center dot center dot XF and S center dot center dot center dot XF (X=Cl and Br) halogen bonds. Journal of Chemical Physics 2010, 133 (11).

691. Kumar, R. M.;  Elango, M.; Subramanian, V., Carbohydrate-Aromatic Interactions: The Role of Curvature on XH center dot center dot center dot pi Interactions. Journal of Physical Chemistry A 2010, 114 (12), 4313-4324.

692. Foster, M. E.; Sohlberg, K., Empirically corrected DFT and semi-empirical methods for non-bonding interactions. Physical Chemistry Chemical Physics 2010, 12 (2), 307-322.

693. Ducati, L. C.;  Custodio, R.; Rittner, R., Exploring the G3 Method in the Study of Rotational Barrier of Some Simple Molecules. International Journal of Quantum Chemistry 2010, 110 (11), 2006-2014.

694. Chen, Y.; Li, H., Intermolecular Interaction in Water Hexamer. Journal of Physical Chemistry A 2010, 114 (43), 11719-11724.

695. Cembran, A.;  Bao, P.;  Wang, Y.;  Song, L.;  Truhlar, D. G.; Gao, J., On the Interfragment Exchange in the X-Pol Method. Journal of Chemical Theory and Computation 2010, 6 (8), 2469-2476.

696. An, X.;  Jing, B.; Li, Q., Novel Halogen-Bonded Complexes H3NBH3 center dot center dot center dot XY (XY = ClF, ClCl, BrF, BrCl, and BrBr): Partially Covalent Character. Journal of Physical Chemistry A 2010, 114 (22), 6438-6443.

697. Wu, Q.;  Ayers, P. W.; Zhang, Y., Density-based energy decomposition analysis for intermolecular interactions with variationally determined intermediate state energies. Journal of Chemical Physics 2009, 131 (16).

698. Si, D.; Li, H., Quantum Chemical Calculation of Type-1 Cu Reduction Potential: Ligand Interaction and Solvation Effect. Journal of Physical Chemistry A 2009, 113 (46), 12979-12987.