In this review, we present an overview of our recent work on the infrared spectroscopy of
mass-selected gas-phase molecular ions. The ions are stored and isolated in a quadrupole …

A new algorithm is presented for obtaining points on a steepest descent path from the
transition state of the reactants and products. In mass‐weighted coordinates, this path …

In order to discriminate between approximations to the exchange-correlation energy E XC
[ρ↑, ρ↓], we employ the criterion of whether the functional is fitted to a certain experimental …

Empirical force‐field calculations on biological molecules represent an effective method to
obtain atomic detail information on the relationship of their structure to their function. Results …

A new method for deriving force fields for molecular simulations has been developed. It is
based on the derivation and parameterization of analytic representations of the ab initio …

The effect of vinylene carbonate (VC) as electrolyte additive on the formation mechanisms of
passivation films covering both electrodes in lithium-ion batteries was investigated by X-ray …

The purpose of this communication is two-fold. We introduce the fragment charge difference
(FCD) method to estimate the electron transfer matrix element H DA between a donor D and …

It is investigated whether similar to Brueckner orbitals also Kohn–Sham monomer orbitals
from current density functional approaches reliably reproduce electron correlation effects on …

The correlation of various properties of water clusters (H 2 O) n= 1–10 to the cluster size has
been investigated using extensive ab initio calculations. Since the transition from two …

The fractionation of the isotopes of Mo between different geological environments has
recently been determined to high accuracy using mass spectrometry (Barling et al., 2001) …