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- Journal Article
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- open access
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
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- Journal Article
- A1
- open access
Multidimensionality of delocalization indices and nucleus independent chemical shifts in polycyclic aromatic hydrocarbons, II : proof of further non-locality
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The use of time-averaged 3JHH restrained molecular dynamics (tar-MD) simulations for the conformational analysis of five-membered ring systems: methodology and applications
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Comparative study of various normal mode analysis techniques based on partial Hessians
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A kernel-based method to determine optimal sampling times for the simultaneous estimation of the parameters of rival mathematical models
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Conceptual DFT properties-based 3D QSAR : analysis of inhibitors of the nicotine metabolizing CYP2A6 enzyme
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Multidimensionality of delocalization indices and nucleus independent chemical shifts in polycyclic aromatic hydrocarbons
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A new computer program for QSAR-Analysis : ARTE-QSAR
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Aromaticity in linear polyacenes : generalized population analysis and molecular quantum similarity approach
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Maximal probability domains in linear molecules
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TGSA-flex: Extending the capabilities of the topo-geometrical superposition algorithm to handle flexible molecules