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 …
Δ-machine learned potential energy surfaces and force fields
There has been great progress in developing machine-learned potential energy surfaces
(PESs) for molecules and clusters with more than 10 atoms. Unfortunately, this number of …
(PESs) for molecules and clusters with more than 10 atoms. Unfortunately, this number of …
[HTML][HTML] Perspective: How good is DFT for water?
MJ Gillan, D Alfe, A Michaelides - The Journal of chemical physics, 2016 - pubs.aip.org
Kohn-Sham density functional theory (DFT) has become established as an indispensable
tool for investigating aqueous systems of all kinds, including those important in chemistry …
tool for investigating aqueous systems of all kinds, including those important in chemistry …
ωB97X-V: A 10-parameter, range-separated hybrid, generalized gradient approximation density functional with nonlocal correlation, designed by a survival-of-the …
N Mardirossian, M Head-Gordon - Physical Chemistry Chemical …, 2014 - pubs.rsc.org
A 10-parameter, range-separated hybrid (RSH), generalized gradient approximation (GGA)
density functional with nonlocal correlation (VV10) is presented. Instead of truncating the …
density functional with nonlocal correlation (VV10) is presented. Instead of truncating the …
[HTML][HTML] On the accuracy of the MB-pol many-body potential for water: Interaction energies, vibrational frequencies, and classical thermodynamic and dynamical …
The MB-pol many-body potential has recently emerged as an accurate molecular model for
water simulations from the gas to the condensed phase. In this study, the accuracy of MB-pol …
water simulations from the gas to the condensed phase. In this study, the accuracy of MB-pol …
q-AQUA: A many-body CCSD (T) water potential, including four-body interactions, demonstrates the quantum nature of water from clusters to the liquid phase
Many model potential energy surfaces (PESs) have been reported for water; however, none
are strictly from “first-principles”. Here we report such a potential, based on a many-body …
are strictly from “first-principles”. Here we report such a potential, based on a many-body …
Development of a “first principles” water potential with flexible monomers. II: Trimer potential energy surface, third virial coefficient, and small clusters
A full-dimensional potential energy function (MB-pol) for simulations of water from the dimer
to bulk phases is developed entirely from “first principles” by building upon the many-body …
to bulk phases is developed entirely from “first principles” by building upon the many-body …
Recent developments in symmetry‐adapted perturbation theory
K Patkowski - Wiley Interdisciplinary Reviews: Computational …, 2020 - Wiley Online Library
Symmetry‐adapted perturbation theory (SAPT) is a well‐established method to compute
accurate intermolecular interaction energies in terms of physical effects such as …
accurate intermolecular interaction energies in terms of physical effects such as …
Structures of cage, prism, and book isomers of water hexamer from broadband rotational spectroscopy
Theory predicts the water hexamer to be the smallest water cluster with a three-dimensional
hydrogen-bonding network as its minimum energy structure. There are several possible low …
hydrogen-bonding network as its minimum energy structure. There are several possible low …
[HTML][HTML] Comparison of permutationally invariant polynomials, neural networks, and Gaussian approximation potentials in representing water interactions through …
The accurate representation of multidimensional potential energy surfaces is a necessary
requirement for realistic computer simulations of molecular systems. The continued increase …
requirement for realistic computer simulations of molecular systems. The continued increase …