Journal of Molecular Modeling

GROMACS 3.0: a package for molecular simulation and trajectory analysis

Erik Lindahl, Berk Hess, David van der Spoel · 2001 · 7K citations

Natural Sciences, Chemistry, Biomolecular Modeling +12

Optimization of parameters for semiempirical methods V: Modification of NDDO approximations and application to 70 elements

James J. P. Stewart · 2007 · 3.7K citations · Full text

Natural Sciences, Chemistry, Computational Chemistry +9

Encyclopedia of Computational Chemistry

Anselm H. C. Horn, Harald Lanig · 1999 · 2.5K citations

Natural Sciences, Chemistry, Physics +12

Halogen bonding: the σ-hole

Timothy Clark, Matthias Hennemann, Jane S. Murray et al. · 2006 · 2.3K citations

Natural Sciences, Chemistry, Physics +7

Optimization of parameters for semiempirical methods VI: more modifications to the NDDO approximations and re-optimization of parameters

James J. P. Stewart · 2012 · 2K citations · Full text

Natural Sciences, Chemistry, Computational Chemistry +15