Effects of crystal structures and intermolecular interactions on charge transport properties of organic semiconductors

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 · 22K citations

Natural Sciences, Chemistry, Physics +10

Chemistry with ADF

G. te Velde, F. Matthias Bickelhaupt, Evert Jan Baerends et al. · Journal of Computational Chemistry · 2001 · 10K citations

Natural Sciences, Chemistry, Physics +17

Hydrogen Bonding in the Electronic Excited State

Keli Han · Accounts of Chemical Research · 2011 · 1.4K citations

Natural Sciences, Chemistry, Physics +17

Evidence for resonance-assisted hydrogen bonding from crystal-structure correlations on the enol form of the .beta.-diketone fragment

Gastone Gilli, Fabrizio Bellucci, V. Ferretti et al. · Journal of the American Chemical Society · 1989 · 1.1K citations

Natural Sciences, Chemistry, Crystal Structure +11

On the calculation of multiplet energies by the hartree-fock-slater method

Tom Ziegler, Arvi Rauk, Evert Jan Baerends · Theoretical Chemistry Accounts · 1977 · 1K citations

Natural Sciences, Chemistry, Physics +14