The density functional theory (DFT) foundations date from the 1920s with the work of
Thomas and Fermi, but it was after the work of Hohenberg, Kohn, and Sham in the 1960s …

This review is concerned with the theoretical and computational modeling of bimolecular
reactions, especially with generally applicable methods for kinetics (ie, overall rates as …

The Gaussian-4 theory (G4 theory) for the calculation of energies of compounds containing
first-(Li–F), second-(Na–Cl), and third-row main group (K, Ca, and Ga–Kr) atoms is …

Two modifications of Gaussian-4 (G4) theory [LA Curtiss et al, J. Chem. Phys. 126, 084108
(2007)] are presented in which second-and third-order perturbation theories are used in …

The corrosion inhibition efficiency of carbon steel was evaluated using fifteen molecules
derivated from imidazole and benzimidazole in 1.0 M HCl. The inhibition efficiency varies …

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

This paper presents two new multi-coefficient correlation and density functional methods
based on mixing scaling-all-correlation (SAC) theory and hybrid meta density functional …

The G3/99 test set [LA Curtiss, K. Raghavachari, PC Redfern, and JA Pople, J. Chem. Phys.
112, 7374 (2000)] of thermochemical data for validation of quantum chemical methods is …

An alternative to the Gaussian-n (G1, G2, and G3) composite methods of computing
molecular energies is proposed and is named the “correlation consistent composite …

We propose a small set of atomization energies and a small set of barrier heights as
benchmarks for comparing and developing theoretical methods. We chose the data sets to …