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

Thirty years after the seminal contribution by Warshel and Levitt, we review the state of the
art of combined quantum-mechanics/molecular-mechanics (QM/MM) methods, with a focus …

The Self-consistent charge density functional tight-binding (SCC-DFTB) is an approximate
quantum chemical method derived from density functional theory (DFT) based on a second …

Photochemical oxidation of aromatic hydrocarbons leads to tropospheric ozone and
secondary organic aerosol (SOA) formation, with profound implications for air quality, human …

Several cycloreversion reactions of the retro-Diels–Alder type were computationally
assessed to understand their quantum tunneling (QT) reactivity. N2, CO, and other leaving …

Vinylcyclopropane was introduced to the chemical world through Gustavson's reported
synthesis of the hydrocarbon late in the 19th century. 1 The preparation from C (CH2Br) 4 …

This review describes the application of variational transition state theory (VTST) to the
calculation of chemical reaction rates. In 1985, two of us, together with Alan D. Isaacson …

Extensive ab initio Gaussian-3-type calculations of potential energy surfaces (PES), which
are expected to be accurate within 1− 2 kcal/mol, combined with statistical theory …

Through computational analysis we found that pentazine and hexazine, two hypothetical
high-energy density materials, exhibit inherent instability due to quantum tunneling effects …

While the influence of intramolecular electric fields is a known feature in enzymes, the use of
oriented external electric fields (EEF) to enhance or inhibit molecular reactivity is a …