Modeling molecular interactions in water: From pairwise to many-body potential energy functions
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 …
number of molecular models have been proposed since then to elucidate the unique …
Current status of the MB-pol data-driven many-body potential for predictive simulations of water across different phases
Develo** a molecular-level understanding of the properties of water is central to
numerous scientific and technological applications. However, accurately modeling water …
numerous scientific and technological applications. However, accurately modeling water …
Development of a “first principles” water potential with flexible monomers: Dimer potential energy surface, VRT spectrum, and second virial coefficient
The development of a “first principles” water potential with flexible monomers (MB-pol) for
molecular simulations of water systems from gas to condensed phases is described. MB-pol …
molecular simulations of water systems from gas to condensed phases is described. MB-pol …
Predictions of the properties of water from first principles
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 …
experimental data. It contains both pairwise and many-body interactions. This force field …
The water dimer I: Experimental characterization
As the archetype of water hydrogen bonding, the water dimer has been studied extensively
by both theory and experiment for nearly seven decades. In this article, we present a …
by both theory and experiment for nearly seven decades. In this article, we present a …
A nested molecule-independent neural network approach for high-quality potential fits
It is shown that neural networks (NNs) are efficient and effective tools for fitting potential
energy surfaces. For H2O, a simple NN approach works very well. To fit surfaces for HOOH …
energy surfaces. For H2O, a simple NN approach works very well. To fit surfaces for HOOH …
Calculation of vibrational transition frequencies and intensities in water dimer: Comparison of different vibrational approaches
HG Kjaergaard, AL Garden, GM Chaban… - The Journal of …, 2008 - ACS Publications
We have calculated frequencies and intensities of fundamental and overtone vibrational
transitions in water and water dimer with use of different vibrational methods. We have …
transitions in water and water dimer with use of different vibrational methods. We have …
Spectrum and infrared intensities of OH-stretching bands of water dimers
Water dimers have been assembled in He droplets and studied by infrared laser depletion
spectroscopy. All four OH stretching bands of the dimer have been identified in the spectral …
spectroscopy. All four OH stretching bands of the dimer have been identified in the spectral …
Local vibrational modes of the water dimer–Comparison of theory and experiment
Local and normal vibrational modes of the water dimer are calculated at the CCSD (T)/CBS
level of theory. The local H-bond stretching frequency is 528cm− 1 compared to a normal …
level of theory. The local H-bond stretching frequency is 528cm− 1 compared to a normal …
Spectra of water dimer from a new ab initio potential with flexible monomers
C Leforestier, K Szalewicz… - The Journal of chemical …, 2012 - pubs.aip.org
We report the definition and testing of a new ab initio 12-dimensional potential for the water
dimer with flexible monomers. Using our recent accurate CCpol-8s rigid water pair potential …
dimer with flexible monomers. Using our recent accurate CCpol-8s rigid water pair potential …