This article reviews the fundamentals of variational transition state theory (VTST), its recent
theoretical development, and some modern applications. The theoretical methods reviewed …

This article reviews recent developments and applications in the area of computational
electrochemistry. Our focus is on predicting the reduction potentials of electron transfer and …

We propose a fully-automated composite scheme for the accurate and numerically stable
calculation of molecular entropies by efficiently combining density-functional theory (DFT) …

Criegee intermediates are produced in the ozonolysis of unsaturated hydrocarbons in the
troposphere, and understanding their fate is a prerequisite to modeling climate-controlling …

Computation of full infrared (IR) and Raman spectra (including absolute intensities and
transition energies) for medium-and large-sized molecular systems beyond the harmonic …

Organic electrochemistry is concerned with the reduction and oxidation of organic molecules
at electrodes. Although it is now more than 200 years ago that the so-called Volta pile was …

Quantitative estimates of reaction barriers are essential for developing kinetic mechanisms
and predicting reaction outcomes. However, the lack of experimental data and the steep …

Ongoing progress in synthetic biology, metabolic engineering, and catalysis continues to
produce a diverse array of advanced biofuels with complex molecular structure and …

This Perspective presents a personal overview of the current status of the theory of chemical
kinetics and mechanisms for complex processes. We attempt to assess the status of the field …

Chemical kinetics is central in much of tropospheric chemistry and in modeling tropospheric
chemical processes. Chemical reaction rate coefficients and product yields have traditionally …