Show
Sort by
-
- Journal Article
- A1
- open access
Bond Fukui indices: comparison of frozen molecular orbital and finite differences through Mulliken populations
-
Comparing normal modes across different models and scales: Hessian reduction versus coarse-graining
-
Design and parameterization of a stochastic cellular automaton describing a chemical reaction
-
- Journal Article
- A1
- open access
Performance of 3D-space-based atoms-in-molecules methods for electronic delocalization aromaticity indices
-
- Journal Article
- A1
- open access
A self-consistent Hirshfeld method for the atom in the molecule based on minimization of information loss
-
Fast density matrix-based partitioning of the energy over the atoms in a molecule consistent with the Hirshfeld-I partitioning of the electron density
-
The use of time-averaged 3JHH restrained molecular dynamics (tar-MD) simulations for the conformational analysis of five-membered ring systems: methodology and applications
-
Comparative study of various normal mode analysis techniques based on partial Hessians
-
- Journal Article
- A1
- open access
Multidimensionality of delocalization indices and nucleus independent chemical shifts in polycyclic aromatic hydrocarbons, II : proof of further non-locality
-
Application of MOLMAP approach for QSAR modeling of various biological activities using substituent electronic descriptors