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