Theoretical study on the adsorption mechanism of PbCl2/CdCl2 by kaolinite during municipal solid waste pyrolysis

From molecules to solids with the DMol3 approach

B. Delley · The Journal of Chemical Physics · 2000 · 10.7K citations · Full text

Engineering, Theoretical Inorganic Chemistry, Dmol3 Approach +20

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 · 10.1K citations

Engineering, Altmetric Attention Score, Computational Chemistry +19

Relaxation of Crystals with the Quasi-Newton Method

Bernd Pfrommer, Michel Côté, Steven G. Louie et al. · Journal of Computational Physics · 1997 · 3K citations

Numerical Analysis, Relaxation Process, Engineering +6

A multicenter numerical integration scheme for polyatomic molecules

Axel D. Becke · The Journal of Chemical Physics · 1988 · 2.7K citations

Numerical Analysis, Numerical Computation, Engineering +13

A Molecular Orbital Theory of Reactivity in Aromatic Hydrocarbons

Kenichi Fukui, Teijiro Yonezawa, Haruo Shingu · The Journal of Chemical Physics · 1952 · 2.2K citations · Full text

Electron Density, Chemical Engineering, Engineering +13