Strategically designed macromolecules as additives for high energy-density hydrocarbon fuels

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

A Comprehensive Modeling Study of n-Heptane Oxidation

Henry J. Curran, P. Gaffuri, William J. Pitz et al. · Combustion and Flame · 1998 · 2K citations

Natural Sciences, Chemical Engineering, Chemistry +13

Predicting the Activity of Phenolic Antioxidants:  Theoretical Method, Analysis of Substituent Effects, and Application to Major Families of Antioxidants

James S. Wright, Erin R. Johnson, Gino A. DiLabio · Journal of the American Chemical Society · 2001 · 1.6K citations

Pharmacy, Biochemistry, Chemistry +15

Density Functional for Spectroscopy:  No Long-Range Self-Interaction Error, Good Performance for Rydberg and Charge-Transfer States, and Better Performance on Average than B3LYP for Ground States

Yan Zhao, Donald G. Truhlar · The Journal of Physical Chemistry A · 2006 · 1.3K citations

Natural Sciences, Chemistry, Physics +17

Comparative DFT Study of van der Waals Complexes:  Rare-Gas Dimers, Alkaline-Earth Dimers, Zinc Dimer, and Zinc-Rare-Gas Dimers

Yan Zhao, Donald G. Truhlar · The Journal of Physical Chemistry A · 2006 · 801 citations

Natural Sciences, Chemistry, Physics +17