Estimating the pKa of phenols, carboxylic acids and alcohols from semi-empirical quantum chemical methods

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

Ab initio molecular orbital theory

Warren J. Hehre · Accounts of Chemical Research · 1976 · 7.9K citations

Natural Sciences, Chemistry, Computational Chemistry +5

Ab initio molecular orbital theory

Journal of Molecular Structure THEOCHEM · 1987 · 4.5K citations

Natural Sciences, Chemistry, Computational Chemistry +5

Gaussian-1 theory: A general procedure for prediction of molecular energies

John A. Pople, Martin Head‐Gordon, Douglas J. Fox et al. · The Journal of Chemical Physics · 1989 · 1.5K citations

Natural Sciences, Chemistry, Physics +17

Evaluation of AM1 calculated proton affinities and deprotonation enthalpies

Michael J. S. Dewar, Kenneth M. Dieter · Journal of the American Chemical Society · 1986 · 421 citations

Natural Sciences, Chemistry, Analytical Chemistry +6