Polarizable interaction potential for water from coupled cluster calculations. II. Applications to dimer spectra, virial coefficients, and simulations of liquid water

Kofke, "Virial coefficients of polarizable water: Applications to thermodynamic properties and molecular clustering

Kenneth M. Benjamin
Andrew J. Schultz
David A. Kofke

January 2007

We determine the second and third virial coefficients B2 and B3 for the Gaussian charge polarizable ...

A second generation distributed point polarizable water model

Kumar, Revati
Wang, Fang Fang
Jenness, Glen R.
Jordan, Kenneth D.

February 2010

A distributed point polarizable model (DPP2) for water, with explicit terms for charge penetration, ...

Spectra of water dimer from a new ab initio potential with flexible monomers

Leforestier, C.
Szalewicz, K.
Avoird, A. van der

January 2012

Contains fulltext : 103772.pdf (publisher's version ) (Open Access

Polarizable interaction potential for water from coupled cluster calculations. I. Analysis of dimer potential energy surface

Bukowski, R.
Szalewicz, K.
Groenenboom, G.C.
Avoird, A. van der

January 2008

Contains fulltext : 75512.pdf (publisher's version ) (Open Access)16 p

Interaction potential for water dimer from symmetry-adapted perturbation theory based on density functional description of monomers

Bukowski, R.
Szalewicz, K.
Groenenboom, G.C.
Avoird, A. van der

January 2006

Contains fulltext : 35760.pdf (publisher's version ) (Open Access)A new six-dimens...

DEVELOPMENT OF TRANSFERABLE INTERACTION MODELS FOR WATER FROM FIRST PRINCIPLES: WATER CLUSTERS, LIQUID WATER AND SEVERAL FORMS OF ICE

Xantheas, Sotiris S.
Burnham, Christian J.

January 2001

Author Institution: Pacific Northwest National Laboratory; Environmental Molecular Sciences Laborato...

Polarizable atomic multipole water model for molecular mechanics simulation

Pengyu Ren
Jay W. Ponder

January 2003

A new classical empirical potential is proposed for water. The model uses a polarizable atomic multi...

Advanced models for water simulations

Demerdash, O
Wang, LP
Head-Gordon, T

January 2018

Molecular simulations of water using classical, molecular mechanic potential energy functions have e...

A flexible atomic and polarizable potential for water. Application to small clusters

LUSSETTI E
PASTORE G.
SMARGIASSI E

January 2008

A new flexible atomic and polarizable potential for water simulation is validated and applied to the...

Development of a water model with arbitrary rank multipolar polarization, repulsion and electrostatics

Öström, Jonatan

January 2019

I report on the derivation, development and computer implementation of methods for computing the ene...

Classical interaction model for the water molecule.

Baranyai, A
Bartók, A
,

May 2007

The authors propose a new classical model for the water molecule. The geometry of the molecule is bu...

Development of a “First Principles” Water Potential with Flexible Monomers. II: Trimer Potential Energy Surface, Third Virial Coefficient, and Small Clusters

Volodymyr Babin (168535)
Gregory R. Medders (1824340)
Francesco Paesani (1272069)

April 2014

A full-dimensional potential energy function (MB-pol) for simulations of water from the dimer to bul...

A first principles polarizable water model for molecular simulations: application to a water dimer

Amadei, Andrea
Aschi, Massimiliano
Spezia, Riccardo
Di Nola, Alfredo

January 2002

n this paper we describe a new Hamiltonian model for polarizable water, whose reliability should in ...

A mobile charge densities in harmonic oscillators (MCDHO) molecular model for numerical simulations: The water-water interaction

Saint-Martin, H.
Hernandez-Cobos, J.
Bernal-Uruchurtu, M. I.
Ortega-Blake, I.
Berendsen, H. J. C.

December 2000

In this work we present a new proposal to model intermolecular interactions and use it for water mol...

Hydrogen-Bonding Polarizable Intermolecular Potential Model for Water

Hao Jiang (95017)
Othonas A. Moultos (722924)
Ioannis G. Economou (559797)
Athanassios Z. Panagiotopoulos (722927)

November 2016

A polarizable intermolecular potential model with short-range directional hydrogen-bonding interacti...

Kofke, "Virial coefficients of polarizable water: Applications to thermodynamic properties and molecular clustering

Kenneth M. Benjamin
Andrew J. Schultz
David A. Kofke

January 2007

We determine the second and third virial coefficients B2 and B3 for the Gaussian charge polarizable ...

A second generation distributed point polarizable water model

Kumar, Revati
Wang, Fang Fang
Jenness, Glen R.
Jordan, Kenneth D.

February 2010

A distributed point polarizable model (DPP2) for water, with explicit terms for charge penetration, ...

Spectra of water dimer from a new ab initio potential with flexible monomers

Leforestier, C.
Szalewicz, K.
Avoird, A. van der

January 2012

Contains fulltext : 103772.pdf (publisher's version ) (Open Access

Polarizable interaction potential for water from coupled cluster calculations. I. Analysis of dimer potential energy surface

Bukowski, R.
Szalewicz, K.
Groenenboom, G.C.
Avoird, A. van der

January 2008

Contains fulltext : 75512.pdf (publisher's version ) (Open Access)16 p

Interaction potential for water dimer from symmetry-adapted perturbation theory based on density functional description of monomers

Bukowski, R.
Szalewicz, K.
Groenenboom, G.C.
Avoird, A. van der

January 2006

Contains fulltext : 35760.pdf (publisher's version ) (Open Access)A new six-dimens...

DEVELOPMENT OF TRANSFERABLE INTERACTION MODELS FOR WATER FROM FIRST PRINCIPLES: WATER CLUSTERS, LIQUID WATER AND SEVERAL FORMS OF ICE

Xantheas, Sotiris S.
Burnham, Christian J.

January 2001

Author Institution: Pacific Northwest National Laboratory; Environmental Molecular Sciences Laborato...

Polarizable atomic multipole water model for molecular mechanics simulation

Pengyu Ren
Jay W. Ponder

January 2003

A new classical empirical potential is proposed for water. The model uses a polarizable atomic multi...

Advanced models for water simulations

Demerdash, O
Wang, LP
Head-Gordon, T

January 2018

Molecular simulations of water using classical, molecular mechanic potential energy functions have e...

A flexible atomic and polarizable potential for water. Application to small clusters

LUSSETTI E
PASTORE G.
SMARGIASSI E

January 2008

A new flexible atomic and polarizable potential for water simulation is validated and applied to the...

Development of a water model with arbitrary rank multipolar polarization, repulsion and electrostatics

Öström, Jonatan

January 2019

I report on the derivation, development and computer implementation of methods for computing the ene...

Classical interaction model for the water molecule.

Baranyai, A
Bartók, A
,

May 2007

The authors propose a new classical model for the water molecule. The geometry of the molecule is bu...

Development of a “First Principles” Water Potential with Flexible Monomers. II: Trimer Potential Energy Surface, Third Virial Coefficient, and Small Clusters

Volodymyr Babin (168535)
Gregory R. Medders (1824340)
Francesco Paesani (1272069)

April 2014

A full-dimensional potential energy function (MB-pol) for simulations of water from the dimer to bul...

A first principles polarizable water model for molecular simulations: application to a water dimer

Amadei, Andrea
Aschi, Massimiliano
Spezia, Riccardo
Di Nola, Alfredo

January 2002

n this paper we describe a new Hamiltonian model for polarizable water, whose reliability should in ...

A mobile charge densities in harmonic oscillators (MCDHO) molecular model for numerical simulations: The water-water interaction

Saint-Martin, H.
Hernandez-Cobos, J.
Bernal-Uruchurtu, M. I.
Ortega-Blake, I.
Berendsen, H. J. C.

December 2000

In this work we present a new proposal to model intermolecular interactions and use it for water mol...

Hydrogen-Bonding Polarizable Intermolecular Potential Model for Water

Hao Jiang (95017)
Othonas A. Moultos (722924)
Ioannis G. Economou (559797)
Athanassios Z. Panagiotopoulos (722927)

November 2016

A polarizable intermolecular potential model with short-range directional hydrogen-bonding interacti...

Kofke, "Virial coefficients of polarizable water: Applications to thermodynamic properties and molecular clustering

Kenneth M. Benjamin
Andrew J. Schultz
David A. Kofke

January 2007

We determine the second and third virial coefficients B2 and B3 for the Gaussian charge polarizable ...

A second generation distributed point polarizable water model

Kumar, Revati
Wang, Fang Fang
Jenness, Glen R.
Jordan, Kenneth D.

February 2010

A distributed point polarizable model (DPP2) for water, with explicit terms for charge penetration, ...

Spectra of water dimer from a new ab initio potential with flexible monomers

Leforestier, C.
Szalewicz, K.
Avoird, A. van der

January 2012

Contains fulltext : 103772.pdf (publisher's version ) (Open Access

Polarizable interaction potential for water from coupled cluster calculations. II. Applications to dimer spectra, virial coefficients, and simulations of liquid water

Abstract

Extracted data

Polarizable interaction potential for water from coupled cluster calculations. II. Applications to dimer spectra, virial coefficients, and simulations of liquid water

Abstract

Extracted data

Related items

Related items