The application and performance of conceptual and qualitative theories and quantitative
quantum mechanical methods to the study of mechanism, reactivity, and selectivity of 1, 3 …

We present a new hybrid meta exchange-correlation functional, called M05-2X, for
thermochemistry, thermochemical kinetics, and noncovalent interactions. We also provide a …

This paper develops two new hybrid meta exchange-correlation functionals for
thermochemistry, thermochemical kinetics, and nonbonded interactions. The new …

We present the case for the nonempirical construction of density functional approximations
for the exchange-correlation energy by the traditional method of “constraint satisfaction” …

A benchmark database of forward and reverse barrier heights for 19 non-hydrogen-transfer
reactions has been developed by using Weizmann 1 calculations, and 29 DFT methods and …

The performance of 18 density functional approximations has been tested for a very
challenging task, the calculations of rate constants for radical‐molecule reactions in …

We present four benchmark databases of binding energies for nonbonded complexes. Four
types of nonbonded interactions are considered: hydrogen bonding, charge transfer, dipole …

The theory of time-dependent quantum dynamics of dissociative chemisorption of hydrogen
on metal surfaces is reviewed, in the framework of electronically adiabatic scattering from …

The structure and surface energies of the cleaved, reconstructed, and fully hydroxylated
(001) α-quartz surface of various thicknesses are investigated with periodic density …

The performance of a variety of high-level composite procedures, as well as lower-cost
density functional theory (DFT)-and second-order perturbation theory (MP2)-based methods …