How Solvation Influences the S_N2 versus E2 Competition

Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density

Chengteh Lee, Weitao Yang, Robert G. Parr · Physical review. B, Condensed matter · 1988 · 100.1K citations

Natural Sciences, Chemistry, Physics +17

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

COSMO: a new approach to dielectric screening in solvents with explicit expressions for the screening energy and its gradient

Andreas Klamt, Gerrit Schüürmann · Journal of the Chemical Society Perkin Transactions 2 · 1993 · 9.4K citations

Natural Sciences, Chemistry, Physics +17

The path of chemical reactions - the IRC approach

Kenichi Fukui · Accounts of Chemical Research · 1981 · 6.6K citations

Natural Sciences, Chemistry, Analytical Chemistry +5

Conductor-like Screening Model for Real Solvents: A New Approach to the Quantitative Calculation of Solvation Phenomena

Andreas Klamt · The Journal of Physical Chemistry · 1995 · 4.1K citations

Natural Sciences, Chemistry, Chemical Kinetics +14