Almost 50 years have passed from the first computer simulations of water, and a large
number of molecular models have been proposed since then to elucidate the unique …

Hydrogen bonding is an important interaction playing a key role in chemical, physical, and
biochemical processes. 1-4 One can mention numerous examples such as the role of …

This article reviews the state of research on sorption of gases (CO2, CH4) and water on coal
for primary recovery of coalbed methane (CBM), secondary recovery by an enhancement …

Ab initio LCAO–MO–SCF calculation for H2CO··· H2O is carried out with a minimal Slater
basis set. The most stable conformation has an O··· H distance of 1.89 Å with< C= O··· H …

A sample of water, consisting of 216 rigid molecules at mass density 1 gm/cm3, has been
simulated by computer using the molecular dynamics technique. The system evolves in time …

The accurate prediction of physicochemical properties of condensed systems is a
longstanding goal of theoretical (quantum) chemistry. Ionic liquids comprising entirely of …

Theory of the hydrogen bond Page 1 THE THEORY OF THE HYDROGEN BOND18 PETER
A. KOLLMAN* ·lb and LELAND C. ALLEN Department of Chemistry, Princeton University …

The increasing efficiency of large computers permits more and more extensive utilization of
the methods of quantum chemistry to shed light on both static and dynamic properties of …

Accurate SCF calculations have been carried out to investigate the potential of interaction for
pairs and triplets of water molecules. The most stable pair configuration involves a linear …

Conspectus The central role played by water in fundamental processes relevant to different
disciplines, including chemistry, physics, biology, materials science, geology, and climate …