The role of resonance-stabilized radical chain reactions in polycyclic aromatic hydrocarbon growth: Theoretical calculation and kinetic modeling

Gaussian basis sets for use in correlated molecular calculations. I. The atoms boron through neon and hydrogen

Thom H. Dunning · The Journal of Chemical Physics · 1989 · 31.2K citations

Primitive Basis Sets, Engineering, Many-body Quantum Physic +19

The M06 suite of density functionals for main group thermochemistry, thermochemical kinetics, noncovalent interactions, excited states, and transition elements: two new functionals and systematic testing of four M06-class functionals and 12 other functionals

Yan Zhao, Donald G. Truhlar · Theoretical Chemistry Accounts · 2007 · 29.2K citations · Full text

New Functionals, Complementary Functionals, Engineering +16

Molpro: a general‐purpose quantum chemistry program package

Hans‐Joachim Werner, Peter J. Knowles, Gerald Knizia et al. · Wiley Interdisciplinary Reviews Computational Molecular Science · 2011 · 3.7K citations

Quantum Science, Electron Density, Abstract Molpro +15

Gaussian basis sets for use in correlated molecular calculations. V. Core-valence basis sets for boron through neon

David E. Woon, Thom H. Dunning · The Journal of Chemical Physics · 1995 · 2.9K citations

Engineering, Gaussian Basis Sets, Computational Chemistry +16

The Penetration of a Potential Barrier by Electrons

Carl Eckart · Physical Review · 1930 · 2.4K citations