Quantum chemical investigations on molecular clusters
A cluster is an aggregate of bound atoms or molecules, intermediate in size between a
molecule and a bulk solid. Clusters of a variety of molecules are receiving increasing …
molecule and a bulk solid. Clusters of a variety of molecules are receiving increasing …
An extensive assessment of the performance of pairwise and many-body interaction potentials in reproducing ab initio benchmark binding energies for water clusters …
KM Herman, SS Xantheas - Physical Chemistry Chemical Physics, 2023 - pubs.rsc.org
We assess the performance of 7 pairwise additive (TIP3P, TIP4P, TIP4P-ice, TIP5P, OPC,
SPC, SPC/E) and 8 families of many-body potentials (q-AQUA, HIPPO, AMOEBA, EFP, TTM …
SPC, SPC/E) and 8 families of many-body potentials (q-AQUA, HIPPO, AMOEBA, EFP, TTM …
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 …
Systematic improvement of a classical molecular model of water
We report the iAMOEBA (“inexpensive AMOEBA”) classical polarizable water model. The
iAMOEBA model uses a direct approximation to describe electronic polarizability, in which …
iAMOEBA model uses a direct approximation to describe electronic polarizability, in which …
Revised parameters for the AMOEBA polarizable atomic multipole water model
A set of improved parameters for the AMOEBA polarizable atomic multipole water model is
developed. An automated procedure, ForceBalance, is used to adjust model parameters to …
developed. An automated procedure, ForceBalance, is used to adjust model parameters to …
AMOEBA+ classical potential for modeling molecular interactions
Classical potentials based on isotropic and additive atomic charges have been widely used
to model molecules in computers for the past few decades. The crude approximations in the …
to model molecules in computers for the past few decades. The crude approximations in the …
Broadband Fourier transform rotational spectroscopy for structure determination: The water heptamer
Over the recent years chirped-pulse, Fourier-transform microwave (CP-FTMW)
spectrometers have changed the scope of rotational spectroscopy. The broad frequency and …
spectrometers have changed the scope of rotational spectroscopy. The broad frequency and …
Development of transferable interaction potentials for water. V. Extension of the flexible, polarizable, Thole-type model potential (TTM3-F, v. 3.0) to describe the …
GS Fanourgakis, SS Xantheas - The Journal of chemical physics, 2008 - pubs.aip.org
We present a new parametrization of the flexible, polarizable Thole-type model for water [J.
Chem. Phys. 116, 5115 (2002); J. Phys. Chem. A 110, 4100 (2006)], with emphasis in …
Chem. Phys. 116, 5115 (2002); J. Phys. Chem. A 110, 4100 (2006)], with emphasis in …
High-Level Ab Initio Electronic Structure Calculations of Water Clusters (H2O)16 and (H2O)17: A New Global Minimum for (H2O)16
The lowest-energy structures of water clusters (H2O) 16 and (H2O) 17 were revisited at the
MP2 and CCSD (T) levels of theory. A new global minimum structure for (H2O) 16 was found …
MP2 and CCSD (T) levels of theory. A new global minimum structure for (H2O) 16 was found …
[HTML][HTML] Communication: The effect of dispersion corrections on the melting temperature of liquid water
S Yoo, SS Xantheas - The Journal of chemical physics, 2011 - pubs.aip.org
The melting temperature (T m) of liquid water with the Becke–Lee–Yang–Parr (BLYP)
density functional including dispersion corrections (BLYP-D) and the Thole-type, version 3 …
density functional including dispersion corrections (BLYP-D) and the Thole-type, version 3 …