Ex machina: A computational method for predicting rate constants for reactions within microporous zeolite catalysts with chemical accuracy has recently been reported. A key feature of this method is a stepwise QM/MM approach that allows accuracy to be achieved while using realistic models with accessible computer resources.

Microcanonical instanton theory offers the promise of providing rate constants for chemical reactions including quantum tunneling of atoms over the whole temperature range. We discuss different rate expressions, which require the calculation of stability parameters of the instantons. The traditional way of obtaining these stability parameters is shown to be numerically unstable in practical app...

A quantum mechanical theory for chemical reaction rates is presented which is modeled after the #semiclassical !SC"$ instanton approximation. It incorporates the desirable aspects of the instanton picture, which involves only properties of the !SC approximation to the" Boltzmann operator, but corrects its quantitative deficiencies by replacing the SC approximation for the Boltzmann operator by ...

The hydrolysis of phosphate esters by a mutationally altered alkaline phosphatase from Escherichia coli was studied by both steady-state and transient-kinetic methods. The difference between the catalytic-centre activities of the mutationally altered and the wild-type alkaline phosphatases was found to vary with pH and at optimal pH values the modified enzyme had the higher activity. Stopped-fl...

The sensitivity of molecular vibrational population dynamics, governing the CO laser operated in fundamental and overtone transitions, to vibration-tovibration rate constants is investigated. With this aim, three rate constant sets have been used, differing in their completeness (i.e. accounting for singlequantum exchange only, or for multi-quantum exchange with a limited number of rate constan...