Towards the comprehensive, rapid, and accurate prediction of the favorable tautomeric states of drug-like molecules in aqueous solution

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 · 30K citations · Full text

Natural Sciences, Chemistry, Physics +17

Optimization of parameters for semiempirical methods V: Modification of NDDO approximations and application to 70 elements

James J. P. Stewart · Journal of Molecular Modeling · 2007 · 3.7K citations · Full text

Natural Sciences, Chemistry, Computational Chemistry +9

Epik: a software program for pK a prediction and protonation state generation for drug-like molecules

John C. Shelley, Anuradha Cholleti, Leah L. Frye et al. · Journal of Computer-Aided Molecular Design · 2007 · 2.1K citations

Pharmacy, Medicinal Chemistry, Pharmacology +11

Performance of B3LYP Density Functional Methods for a Large Set of Organic Molecules

Julian Tirado‐Rives, William L. Jorgensen · Journal of Chemical Theory and Computation · 2008 · 1.7K citations

Natural Sciences, Chemistry, Physics +14

Exploring the Limit of Accuracy of the Global Hybrid Meta Density Functional for Main-Group Thermochemistry, Kinetics, and Noncovalent Interactions

Yan Zhao, Donald G. Truhlar · Journal of Chemical Theory and Computation · 2008 · 1.2K citations

Natural Sciences, Chemistry, Physics +13