Modeling molecular interactions in water: From pairwise to many-body potential energy functions

GA Cisneros, KT Wikfeldt, L Ojamäe, J Lu… - Chemical …, 2016‏ - ACS Publications
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 …

[ספר][B] The theory of intermolecular forces

A Stone - 2013‏ - books.google.com
The theory of intermolecular forces has advanced very greatly in recent years. It has become
possible to carry out accurate calculations of intermolecular forces for molecules of useful …

Energetics and predissociation dynamics of small water, HCl, and mixed HCl–water clusters

AK Samanta, Y Wang, JS Mancini, JM Bowman… - Chemical …, 2016‏ - ACS Publications
This Review summarizes recent research on vibrational predissociation (VP) of hydrogen-
bonded clusters. Specifically, the focus is on breaking of hydrogen bonds following …

The hydrogen bond

AD Buckingham, JE Del Bene, SAC McDowell - Chemical Physics Letters, 2008‏ - Elsevier
The concept of the hydrogen bond is a century old but remains youthful because of its vital
role in so many branches of science and because of continued advances in experiment …

Predictions of the properties of water from first principles

R Bukowski, K Szalewicz, GC Groenenboom… - Science, 2007‏ - science.org
A force field for water has been developed entirely from first principles, without any fitting to
experimental data. It contains both pairwise and many-body interactions. This force field …

[ספר][B] Handbook of frozen food processing and packaging

DW Sun - 2005‏ - taylorfrancis.com
Frozen foods make up one of the biggest sectors in the food industry. Their popularity with
consumers is due primarily to the variety they offer and their ability to retain a high standard …

The properties of water: Insights from quantum simulations

F Paesani, GA Voth - The Journal of Physical Chemistry B, 2009‏ - ACS Publications
The properties of water play a central role in many phenomena of relevance to different
areas of science, including physics, chemistry, biology, geology, and climate research …

The world of non-covalent interactions: 2006

P Hobza, R Zahradník… - Collection of …, 2006‏ - cccc.uochb.cas.cz
The review focusses on the fundamental importance of non-covalent interactions in nature
by illustrating specific examples from chemistry, physics and the biosciences. Laser …

Quantum diffusion in liquid water from ring polymer molecular dynamics

TF Miller, DE Manolopoulos - The Journal of chemical physics, 2005‏ - pubs.aip.org
We have used the ring polymer molecular-dynamics method to study the translational and
orientational motions in an extended simple point charge model of liquid water under …

Active thermochemical tables: Water and water dimer

B Ruscic - The Journal of Physical Chemistry A, 2013‏ - ACS Publications
A new partition function for water dimer in the temperature range 200–500 K was developed
by exploiting the equations of state for real water vapor, liquid water, and ice, and …