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 find that vibrational contributions to a solute's free energy are in general insensitive to
whether the solute vibrational frequencies are computed in the gas phase or in solution. In …

As the world's population increases and substantial industrial growth continues, the energy
demands of society increase rapidly. Although the earth's oil, natural gas, and coal deposits …

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

A workshop was held in the framework of the ACCENT (Atmospheric Composition Change–
a European Network) Joint Research Programme on" Aerosols" and the Programme on" …

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 …

Hydrogen transfer reactions play an important role throughout chemistry and biology. In
general, hydrogen transfer reactions encompass proton and hydride transfer, which are …

Most enzymatic reactions have very large and remarkably similar apparent second-order
rate constants, kcat/KM, at mean values of about 107 M-1 s-1 with kcat in the range of 10 …

Nanotoxicity is becoming a major concern as the use of nanoparticles in imaging,
therapeutics, diagnostics, catalysis, sensing, and energy harvesting continues to grow …