Dennis R. Salahub

Molecular excitation energies to high-lying bound states from time-dependent density-functional response theory: Characterization and correction of the time-dependent local density approximation ionization threshold

Mark E. Casida, Christine Jamorski, Kim C. Casida et al. · The Journal of Chemical Physics · 1998 · 5K citations

Natural Sciences, Chemistry, Physics +9

Optimization of Gaussian-type basis sets for local spin density functional calculations. Part I. Boron through neon, optimization technique and validation

Nathalie Godbout, Dennis R. Salahub, Jan Andzelm et al. · Canadian Journal of Chemistry · 1992 · 3K citations

Natural Sciences, Chemistry, Physics +14

Dynamic polarizabilities and excitation spectra from a molecular implementation of time-dependent density-functional response theory: N2 as a case study

Christine Jamorski, Mark E. Casida, Dennis R. Salahub · The Journal of Chemical Physics · 1996 · 917 citations

Natural Sciences, Chemistry, Physics +17

Density functional theory augmented with an empirical dispersion term. Interaction energies and geometries of 80 noncovalent complexes compared with <i>ab initio</i> quantum mechanics calculations

Petr Jurečka, Jiří Černý, Pavel Hobza et al. · Journal of Computational Chemistry · 2006 · 645 citations

Natural Sciences, Chemistry, Physics +13

New algorithm for the optimization of geometries in local density functional theory

Alain St‐Amant, Dennis R. Salahub · Chemical Physics Letters · 1990 · 642 citations

Natural Sciences, Computational Engineering, Computational Chemistry +5