▪ Abstract This review discusses recent quantum scattering calculations on bimolecular
chemical reactions in the gas phase. This theory provides detailed and accurate predictions …

In this review, we survey the latest advances in theoretical understanding of bimolecular
reaction dynamics in the past decade. The remarkable recent progress in this field has been …

Quantitative simulations of electronically nonadiabatic molecular processes require both
accurate dynamics algorithms and accurate electronic structure information. Direct …

Phase equilibria in alloys to a great extent are governed by the ordering behavior of alloy
species. One of the important goals of alloy theory is therefore to be able to simulate these …

Anion photoelectron spectroscopy (PES) has become one of the most versatile techniques
in chemical physics. This article briefly reviews the history of anion PES and some of its …

To provide a systematic and rigorous re-examination of the well-known Polanyi's rules,
excitation functions of several A+ BC (v= 0, 1) reactions are determined using the …

The Born-Oppenheimer approximation of uncoupled electronic and nuclear motion is a
standard tool of the computational chemist. However, its validity for molecule–metal surface …

Studies on the dynamical stereochemistry of the Cl+ H 2 reaction and its isotopic variants,
especially the isotope effect on the product polarization, have been performed at a collision …

We review our recent developments in multireference explicitly correlated F12 theories
(explicitly correlated internally contracted multireference perturbation and multireference …

A novel method of dynamically adjusted weighting factors in state-averaged
multiconfiguration self-consistent-field calculations (SA–MCSCF) is described that is …