Theoretical investigations on kinetics, mechanism and thermochemistry of the gas phase reactions of CHF2OCF2CHF2 with OH radicals

Design of Density Functionals by Combining the Method of Constraint Satisfaction with Parametrization for Thermochemistry, Thermochemical Kinetics, and Noncovalent Interactions

Yan Zhao, Nathan E. Schultz, Donald G. Truhlar · Journal of Chemical Theory and Computation · 2006 · 3.7K citations

Natural Sciences, Chemistry, Computational Chemistry +16

A Correlation of Reaction Rates

George S. Hammond · Journal of the American Chemical Society · 1955 · 3.5K citations

Natural Sciences, Chemistry, Analytical Chemistry +5

Hybrid Meta Density Functional Theory Methods for Thermochemistry, Thermochemical Kinetics, and Noncovalent Interactions:  The MPW1B95 and MPWB1K Models and Comparative Assessments for Hydrogen Bonding and van der Waals Interactions

Yan Zhao, Donald G. Truhlar · The Journal of Physical Chemistry A · 2004 · 1.6K citations

Natural Sciences, Chemistry, Physics +17

Gaussian-2 theory using reduced Mo/ller–Plesset orders

Larry A. Curtiss, Krishnan Raghavachari, John A. Pople · The Journal of Chemical Physics · 1993 · 1.3K citations

Natural Sciences, Chemistry, Physics +10

Using Hessian Updating To Increase the Efficiency of a Hessian Based Predictor-Corrector Reaction Path Following Method

Hrant P. Hratchian, H. Bernhard Schlegel · Journal of Chemical Theory and Computation · 2004 · 984 citations

Natural Sciences, Chemical Engineering, Chemistry +9