An anharmonic force field is defined as a higher‐order Taylor‐series expansion of the
molecular potential energy surface (PES) around a reference geometry, usually chosen to …

Developments during the last two decades in nuclear motion theory made it possible to
obtain variational solutions to the time-independent, nuclear-motion Schrödinger equation of …

This Review presents the state of knowledge of the thermophysical properties of water in all
its phases and the reference formulations that provide standardized, recommended values …

Based on extensive studies of existing potentials we propose a new molecular model for
water. The new model is rigid and contains three Gaussian charges. Contrary to other …

An empirical fundamental equation of state (EOS) is presented for fluid heavy water
(deuterium oxide, D 2 O). The equation is explicit in the reduced Helmholtz energy and …

The time-independent variational calculation of transition energies for non-rotating
molecules is an attractive route for investigating vibrational spectra as it is not bound to a …

The concept of quasistructural molecules is introduced. For quasistructural molecules (a) the
notion of a static equilibrium structure, corresponding to a minimum on the potential energy …

The technique of Noise-Immune Cavity Enhanced Optical Heterodyne Molecular
Spectroscopy (NICE-OHMS) is employed to detect rovibrational transitions of H 2 16 O at …

Heavy water or deuterium oxide, D 2 O, is used as a solvent in various biophysical and
chemical experiments. To model such experiments with molecular dynamics simulations …

From an astrochemical point of view, propynal is a complex organic molecule. Moreover, it is
a potential candidate for the formation of prebiotic propanal and propenal. Therefore, this …