Dyson orbitals, their electron-binding energies, and probability factors provide descriptions
of electrons in molecules that are experimentally verifiable and that generalize qualitatively …

This account places a particular emphasis on recent progress in the theory and its
applications of nonadiabatic electron dynamics in chemical science. After a brief description …

Converged approximate density functional calculations usually do not bind anions due to
large self-interaction error. But Hartree-Fock (HF) calculations have no such problem …

Upon ionization of an atom or a molecule, another electron (or more) can be simultaneously
excited. These concurrently generated states are called “satellites”(or shakeup transitions) …

High harmonic spectra show that laser-induced strong field ionization of water has a
significant contribution from an inner-valence orbital. Our experiment uses the ratio of H 2 O …

We investigate the (surface) bonding of a class of industrially and biologically important
molecules in which the chemically active orbital is a 2 p electron lone pair located on an N or …

A comprehensive analysis for isomerization of geometric isomers in the case of resveratrol
(R) has been presented. As an important red wine molecule, only one geometric isomer of …

Observing changes in molecular structure requires atomic-scale Ångstrom and femtosecond
spatio-temporal resolution. We use the Fourier transform (FT) variant of laser-induced …

The most populated structure of tetrahydrofuran (THF) has been investigated in our previous
study using electron momentum spectroscopy (EMS). Because of the relatively low impact …

The electron impact single ionization of the outer valence orbital 1 t 2 of methane is
investigated theoretically within a Sturmian approach. Using an expansion on a basis set of …