Tutorial on frequency and thermochemistry calculations with MLatom@XACS

In this tutorial we show how to calculate frequencies of molecules with MLatom.

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MLatom 3.1.1 is released

We have released the version 3.1.1 of MLatom with improvements in the performance and bug fixes.

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Tutorial on geometry optimizations with MLatom@XACS

In this tutorial, we show how to optimize molecular geometries with MLatom. Here, only the optimization of the minima is shown and the optimization of the transition states will be shown elsewhere.

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Bringing the power of equivariant NN potential through the interface of MACE to MLatom@XACS

We have just released the MLatom 3.1.0 version with MACE and show how to use it here.

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JACS: Study on the nature of hydrogen bond interaction with valence bond theory

Recently, Sason Shaik from Hebrew University and coworkers applied the valence bond theory to the study of nine hydrogen bond systems.

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