Charge sensitivity approach to mutual polarization of reactants: molecular mechanics perspective

The Woodward–Hoffmann Rules Reinterpreted by Conceptual Density Functional Theory

(2012) Paul Geerlings et al.   ACCOUNTS OF CHEMICAL RESEARCH

Charge-based DFT descriptors for Diels-Alder reactions

(2012) Kartick Gupta et al.   JOURNAL OF PHYSICAL ORGANIC CHEMISTRY

The linear response kernel of conceptual DFT as a measure of aromaticity

(2012) Nick Sablon et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Generalized charge sensitivity analysis

(2012) Anna Stachowicz et al.   STRUCTURAL CHEMISTRY

Charge sensitivity analysis in force-field-atom resolution

(2011) Anna Stachowicz et al.   JOURNAL OF MOLECULAR MODELING

DFT studies of cation binding by β-cyclodextrin

(2011) Anna Stachowicz et al.   THEORETICAL CHEMISTRY ACCOUNTS

Energy partitioning scheme based on self-consistent method for subsystems: Populational space approach

(2010) Piotr De Silva et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Quantum Chemistry on Graphical Processing Units. 3. Analytical Energy Gradients, Geometry Optimization, and First Principles Molecular Dynamics

(2009) Ivan S. Ufimtsev et al.   Journal of Chemical Theory and Computation

CHARMM Additive All-Atom Force Field for Glycosidic Linkages between Hexopyranoses

(2009) Olgun Guvench et al.   Journal of Chemical Theory and Computation

On the applicability of local softness and hardness

(2009) M. Torrent-Sucarrat et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Additive empirical force field for hexopyranose monosaccharides

(2008) Olgun Guvench et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Software news and updates electronegativity equalization method: Parameterization and validation for organic molecules using the Merz-Kollman-Singh charge distribution scheme

(2008) Zuzana Jiroušková et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY