A DFT study of adsorption of intermediates in the NOx reduction pathway over BaNaY zeolites

Density-functional thermochemistry. III. The role of exact exchange

Axel D. Becke · The Journal of Chemical Physics · 1993 · 102.8K citations

Natural Sciences, Chemistry, Physics +13

<i>Ab initio</i> effective core potentials for molecular calculations. Potentials for K to Au including the outermost core orbitals

P. Jeffrey Hay, Willard R. Wadt · The Journal of Chemical Physics · 1985 · 15.5K citations

Natural Sciences, Chemistry, Physics +15

UFF, a full periodic table force field for molecular mechanics and molecular dynamics simulations

Anthony K. Rappé, C. J. Casewit, K. S. Colwell et al. · Journal of the American Chemical Society · 1992 · 10.4K citations

Natural Sciences, Chemistry, Physics +14

IMOMM: A new integrated <i>ab initio</i> + molecular mechanics geometry optimization scheme of equilibrium structures and transition states

Feliu Maseras, Keiji Morokuma · Journal of Computational Chemistry · 1995 · 1.7K citations

Natural Sciences, Chemistry, Computational Chemistry +13

Pseudopotential approaches to Ca, Sr, and Ba hydrides. Why are some alkaline earth MX2 compounds bent?

Martin Kaupp, Paul von Ragué Schleyer, Hermann Stoll · The Journal of Chemical Physics · 1991 · 611 citations

Natural Sciences, Chemistry, Physics +17