Theoretical evaluation of the nature and strength of the F···F intermolecular interactions present in fluorinated hydrocarbons

The calculation of small molecular interactions by the differences of separate total energies. Some procedures with reduced errors

Samuel Francis Boys, Fernando Bernardi · Molecular Physics · 1970 · 21.7K citations

Engineering, Proton-coupled Electron Transfer, Computational Chemistry +16

The Cambridge Structural Database: a quarter of a million crystal structures and rising

Frank H. Allen · Acta Crystallographica Section B Structural Science · 2002 · 10.3K citations

Crystal Structure, Engineering, Molecular Biology +16

Gaussian basis sets for use in correlated molecular calculations. III. The atoms aluminum through argon

David E. Woon, Thom H. Dunning · The Journal of Chemical Physics · 1993 · 9.4K citations

Engineering, Gaussian Basis Sets, Computational Chemistry +19

Hydrogen bond strengths revealed by topological analyses of experimentally observed electron densities

Enrique Espinosa, Elı́es Molins, Claude Lecomte · Chemical Physics Letters · 1998 · 3.4K citations

Electron Density, Hydrogen Bond Strengths, Engineering +12

Atoms in Molecules — a Quantum Theory

W.J. Orville-Thomas · Journal of Molecular Structure THEOCHEM · 1996 · 2.9K citations

Physics, Natural Sciences, Quantum Mechanical Property +4