A mixed quantum-classical approach where the environment is treated classically and the reactive degrees of freedom are considered to be quantum mechanical can be used to describe many chemical reactions, such as proton and electron transfer processes. We present reactive flux correlation function expressions for the rate constants of nonadiabatic chemical reactions occurring in quantum-classic...

INTRODUCTION Nature has produced the most selective and efficient catalysts known, often in the form of enzymes having well defined structures to direct substrate recognition and subsequent catalysis of chemical transformations. These capabilities have inspired multiple research efforts focused on the development of supramolecular assemblies that mimic enzymes by serving as templates for chemic...

Circadian rhythms are daily oscillations in behaviors that persist in constant light/dark conditions with periods close to 24 h. A striking feature of these rhythms is that their periods remain fairly constant over a wide range of physiological temperatures, a feature called temperature compensation. Although circadian rhythms have been associated with periodic oscillations in mRNA and protein ...

We present a method to predict products, transition states, and reaction paths of unimolecular chemical reactions such as dissociation or rearrangement reactions of small to medium sized molecules. The method thus provides the necessary input for established procedures to compute barrier heights and reaction rates, which conventionally have to be assumed heuristically. The method is an extensio...

An open-access software for creating a unique, text-based identifier for reactions (RInChI) was developed by the Goodman group at the University of Cambridge, based on the IUPAC International Chemical Identifier (InChI) standard. RInChIs describe the substances (reactants, products, reagents and solvents) participating in a reaction with their respective InChIs. The structure of RInChIs is anal...