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- Journal Article
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Extension of the QuickFF force field protocol for an improved accuracy of structural, vibrational, mechanical and thermal properties of metal-organic frameworks
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Interpreting the behavior of the NICSzz by resolving in orbitals, sign, and positions
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- Journal Article
- A1
- open access
QuickFF: a program for a quick and easy derivation of force fields for metal-organic frameworks from ab initio input
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Symmetry calculation for molecules and transition states
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- Journal Article
- A1
- open access
Bond Fukui indices: comparison of frozen molecular orbital and finite differences through Mulliken populations
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Comparing normal modes across different models and scales: Hessian reduction versus coarse-graining
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Fast density matrix-based partitioning of the energy over the atoms in a molecule consistent with the Hirshfeld-I partitioning of the electron density
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Design and parameterization of a stochastic cellular automaton describing a chemical reaction
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- Journal Article
- A1
- open access
A self-consistent Hirshfeld method for the atom in the molecule based on minimization of information loss
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- Journal Article
- A1
- open access
Performance of 3D-space-based atoms-in-molecules methods for electronic delocalization aromaticity indices