The mechanism investigation of chiral phosphoric acid-catalyzed Friedel–Crafts reactions – How the chiral phosphoric acid regains the proton

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

Universal Solvation Model Based on Solute Electron Density and on a Continuum Model of the Solvent Defined by the Bulk Dielectric Constant and Atomic Surface Tensions

Aleksandr V. Marenich, Christopher J. Cramer, Donald G. Truhlar · The Journal of Physical Chemistry B · 2009 · 16.7K citations

Engineering, Computational Chemistry, Chemistry +16

UFF, a full periodic table force field for molecular mechanics and molecular dynamics simulations

Anthony K. Rappé, C. J. Casewit, K. S. Colwell et al. · Journal of the American Chemical Society · 1992 · 10.1K citations

Engineering, Altmetric Attention Score, Computational Chemistry +19

A new ONIOM implementation in Gaussian98. Part I. The calculation of energies, gradients, vibrational frequencies and electric field derivatives

Stefan Dapprich, István Komáromi, K. Suzie Byun et al. · Journal of Molecular Structure THEOCHEM · 1999 · 2.1K citations

Numerical Analysis, Numerical Computation, Engineering +9

IMOMM: A new integrated <i>ab initio</i> + molecular mechanics geometry optimization scheme of equilibrium structures and transition states

Feliu Maseras, Keiji Morokuma · Journal of Computational Chemistry · 1995 · 1.7K citations

Transition States, Engineering, Physics +13