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

Computational study of molecules and materials from first principles is a cornerstone of
physics, chemistry, and materials science, but limited by the cost of accurate and precise …

We report calculations of the vibrational energies of CO–Cu (100) using a new code to
perform vibrational self-consistent field (VSCF) and state-mixing calculations for many-mode …

Theoretical calculation of rotation-vibration energy levels of polyatomic molecules is a topic
with a long history, characterized by a close, symbiotic relationship with molecular …

A moving interpolation technique which provides an accurate representation of potential
energy surfaces for polyatomic molecules is presented. The method uses the ab initio …

In this article, we review state-of-the-art methods for computing vibrational energies of
polyatomic molecules using quantum mechanical, variationally-based approaches. We …

Our main knowledge about astrophysical environments relies on radiative spectra.
Absorption studies require background sources that are located hapharzadly in …

An insight into the in situ FTIR spectroscopy method as applied in Electrochemistry is given.
The particular aspects inherent to the electrochemical method are described in a concise …

Recently developed analytic third-derivative methods for self-consistent-field (SCF)
wavefunctions have made it possible to theoretically determine a number of anharmonic …

Many gas-phase chemical reactions proceed via reaction intermediates, supported by
potential wells. The characteristics of such complex-forming reactions differ drastically from …