Temperature-dependence of the dielectric relaxation of water using non-polarizable water models

Zarzycki, Piotr; Gilbert, Benjamin

doi:10.1039/C9CP04578C

Title: Temperature-dependence of the dielectric relaxation of water using non-polarizable water models

Abstract

Testing the ability of molecular dynamics simulations using non-polarizable water models to reproduce dielectric spectra of bulk liquid water we show that the Debye relaxation is determined by the dynamics of the hydrogen-bond network.

Authors:

^[1];

^[1]

Energy Geoscience Division, Lawrence Berkeley National Laboratory, Berkeley, USA

Publication Date:: 2020-01-22

Sponsoring Org.:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

OSTI Identifier:: 1579275

Grant/Contract Number:: AC02-05CH11231

Resource Type:: Publisher's Accepted Manuscript

Journal Name:: Physical Chemistry Chemical Physics. PCCP

Additional Journal Information:: Journal Name: Physical Chemistry Chemical Physics. PCCP Journal Volume: 22 Journal Issue: 3; Journal ID: ISSN 1463-9076

Publisher:: Royal Society of Chemistry (RSC)

Country of Publication:: United Kingdom

Language:: English

Citation Formats


                    Zarzycki, Piotr, and Gilbert, Benjamin. Temperature-dependence of the dielectric relaxation of water using non-polarizable water models.  United Kingdom: N. p., 2020. 
Web.  doi:10.1039/C9CP04578C.

Copy to clipboard


                    Zarzycki, Piotr, & Gilbert, Benjamin. Temperature-dependence of the dielectric relaxation of water using non-polarizable water models.  United Kingdom.  https://doi.org/10.1039/C9CP04578C

Copy to clipboard


                    Zarzycki, Piotr, and Gilbert, Benjamin. Wed .  
"Temperature-dependence of the dielectric relaxation of water using non-polarizable water models".  United Kingdom.  https://doi.org/10.1039/C9CP04578C.

Copy to clipboard


                    
@article{osti_1579275,

  title        = {Temperature-dependence of the dielectric relaxation of water using non-polarizable water models},

  author       = {Zarzycki, Piotr and Gilbert, Benjamin},

  abstractNote = {Testing the ability of molecular dynamics simulations using non-polarizable water models to reproduce dielectric spectra of bulk liquid water we show that the Debye relaxation is determined by the dynamics of the hydrogen-bond network.},

  doi          = {10.1039/C9CP04578C},

  journal      = {Physical Chemistry Chemical Physics. PCCP},

  number       = 3,

  volume       = 22,

  place        = {United Kingdom},

  year         = {2020},

  month        = {1}

}

Copy to clipboard

Journal Article:

Free Publicly Available Full Text

Accepted Manuscript (Publisher)

Publisher's Version of Record
https://doi.org/10.1039/C9CP04578C

Other availability

Search WorldCat to find libraries that may hold this journal

Citation Metrics:

Cited by: 1 work

Citation information provided by
Web of Science

Save / Share:

Export Metadata

Save to My Library

Works referenced in this record:

A systematic study of water models for molecular simulation: Derivation of water models optimized for use with a reaction field
journal, June 1998

van der Spoel, David; van Maaren, Paul J.; Berendsen, Herman J. C.
The Journal of Chemical Physics, Vol. 108, Issue 24
DOI: 10.1063/1.476482

The total molecular dipole moment for liquid water
journal, September 2002

Gubskaya, Anna V.; Kusalik, Peter G.
The Journal of Chemical Physics, Vol. 117, Issue 11
DOI: 10.1063/1.1501122

Perturbations of Water by Alkali Halide Ions Measured using Multivariate Raman Curve Resolution
journal, February 2009

Perera, Pradeep N.; Browder, Breanna; Ben-Amotz, Dor
The Journal of Physical Chemistry B, Vol. 113, Issue 7
DOI: 10.1021/jp808732s

A reappraisal of what we have learnt during three decades of computer simulations on water
journal, November 2002

Guillot, Bertrand
Journal of Molecular Liquids, Vol. 101, Issue 1-3
DOI: 10.1016/S0167-7322(02)00094-6

Effect of defects on molecular mobility in liquid water
journal, November 1991

Sciortino, Francesco; Geiger, Alfons; Stanley, H. Eugene
Nature, Vol. 354, Issue 6350
DOI: 10.1038/354218a0

Hydrogen-bond kinetics in liquid water
journal, January 1996

Luzar, Alenka; Chandler, David
Nature, Vol. 379, Issue 6560
DOI: 10.1038/379055a0

Non-Polarizable Force Field of Water Based on the Dielectric Constant: TIP4P/ε
journal, January 2014

Fuentes-Azcatl, Raúl; Alejandre, José
The Journal of Physical Chemistry B, Vol. 118, Issue 5
DOI: 10.1021/jp410865y

A reoptimization of the five-site water potential (TIP5P) for use with Ewald sums
journal, April 2004

Rick, Steven W.
The Journal of Chemical Physics, Vol. 120, Issue 13
DOI: 10.1063/1.1652434

Dielectric Properties of Liquid Ethanol and 2‐Propanol
journal, October 1955

Hassion, F. X.; Cole, R. H.
The Journal of Chemical Physics, Vol. 23, Issue 10
DOI: 10.1063/1.1740575

The Effects of Dissolved Halide Anions on Hydrogen Bonding in Liquid Water
journal, November 2007

Smith, Jared D.; Saykally, Richard J.; Geissler, Phillip L.
Journal of the American Chemical Society, Vol. 129, Issue 45
DOI: 10.1021/ja071933z

Comparison of simple potential functions for simulating liquid water
journal, July 1983

Jorgensen, William L.; Chandrasekhar, Jayaraman; Madura, Jeffry D.
The Journal of Chemical Physics, Vol. 79, Issue 2
DOI: 10.1063/1.445869

Resolving the hydrogen bond dynamics conundrum
journal, December 2000

Luzar, Alenka
The Journal of Chemical Physics, Vol. 113, Issue 23
DOI: 10.1063/1.1320826

Nuclear Quantum Effects in Water and Aqueous Systems: Experiment, Theory, and Current Challenges
journal, April 2016

Ceriotti, Michele; Fang, Wei; Kusalik, Peter G.
Chemical Reviews, Vol. 116, Issue 13
DOI: 10.1021/acs.chemrev.5b00674

Electron distribution in water
journal, June 2000

Badyal, Y. S.; Saboungi, M. -L.; Price, D. L.
The Journal of Chemical Physics, Vol. 112, Issue 21
DOI: 10.1063/1.481541

Dielectric relaxation in water. Computer simulations with the TIP4P potential
journal, August 1986

Neumann, Martin
The Journal of Chemical Physics, Vol. 85, Issue 3
DOI: 10.1063/1.451198

Collective Hydrogen Bond Reorganization in Water Studied with Temperature-Dependent Ultrafast Infrared Spectroscopy ^∥
journal, May 2011

Nicodemus, Rebecca A.; Corcelli, S. A.; Skinner, J. L.
The Journal of Physical Chemistry B, Vol. 115, Issue 18
DOI: 10.1021/jp111434u

The Water Dipole Moment in Water Clusters
journal, February 1997

Gregory, J. K.
Science, Vol. 275, Issue 5301
DOI: 10.1126/science.275.5301.814

Interactions and dynamics in electrolyte solutions by dielectric spectroscopy
journal, January 2009

Buchner, Richard; Hefter, Glenn
Physical Chemistry Chemical Physics, Vol. 11, Issue 40
DOI: 10.1039/b906555p

Nuclear Quantum Effects in Water
journal, July 2008

Morrone, Joseph A.; Car, Roberto
Physical Review Letters, Vol. 101, Issue 1
DOI: 10.1103/PhysRevLett.101.017801

Flexible simple point-charge water model with improved liquid-state properties
journal, January 2006

Wu, Yujie; Tepper, Harald L.; Voth, Gregory A.
The Journal of Chemical Physics, Vol. 124, Issue 2
DOI: 10.1063/1.2136877

Thermodynamics of Hydrogen Bonding in Hydrophilic and Hydrophobic Media
journal, March 2006

van der Spoel, David; van Maaren, Paul J.; Larsson, Per
The Journal of Physical Chemistry B, Vol. 110, Issue 9
DOI: 10.1021/jp0572535

Atomistic water models: Aqueous thermodynamic properties from ambient to supercritical conditions
journal, January 2016

Shvab, I.; Sadus, Richard J.
Fluid Phase Equilibria, Vol. 407
DOI: 10.1016/j.fluid.2015.07.040

A modified TIP3P water potential for simulation with Ewald summation
journal, November 2004

Price, Daniel J.; Brooks, Charles L.
The Journal of Chemical Physics, Vol. 121, Issue 20
DOI: 10.1063/1.1808117

Simple Liquid Models with Corrected Dielectric Constants
journal, March 2012

Fennell, Christopher J.; Li, Libo; Dill, Ken A.
The Journal of Physical Chemistry B, Vol. 116, Issue 23
DOI: 10.1021/jp3002383

Simulating water with rigid non-polarizable models: a general perspective
journal, January 2011

Vega, Carlos; Abascal, Jose L. F.
Physical Chemistry Chemical Physics, Vol. 13, Issue 44
DOI: 10.1039/c1cp22168j

Water Molecule Dipole in the Gas and in the Liquid Phase
journal, April 1999

Silvestrelli, Pier Luigi; Parrinello, Michele
Physical Review Letters, Vol. 82, Issue 16
DOI: 10.1103/PhysRevLett.82.3308

Quantum nature of the hydrogen bond
journal, April 2011

Li, X. -Z.; Walker, B.; Michaelides, A.
Proceedings of the National Academy of Sciences, Vol. 108, Issue 16
DOI: 10.1073/pnas.1016653108

Molecular dynamics simulations for the prediction of the dielectric spectra of alcohols, glycols and monoethanolamine
journal, July 2015

Cardona, Javier; Fartaria, Rui; Sweatman, Martin B.
Molecular Simulation, Vol. 42, Issue 5
DOI: 10.1080/08927022.2015.1055741

Dielectric relaxation of hydrogen bonded liquids: Mixtures of monohydric alcohols with n -alkanes
journal, September 2001

Schwerdtfeger, Stefan; Köhler, Frank; Pottel, Reinhard
The Journal of Chemical Physics, Vol. 115, Issue 9
DOI: 10.1063/1.1389293

Hydrogen network fluctuations and dielectric spectrometry of liquids
journal, July 2002

Kaatze, U.; Behrends, R.; Pottel, R.
Journal of Non-Crystalline Solids, Vol. 305, Issue 1-3
DOI: 10.1016/S0022-3093(02)01084-0

Dielectric relaxation spectroscopy of 2-propanol–water mixtures
journal, March 2003

Sato, Takaaki; Buchner, Richard
The Journal of Chemical Physics, Vol. 118, Issue 10
DOI: 10.1063/1.1543137

Monte Carlo studies of the dielectric properties of water-like models
journal, September 1973

Barker, J. A.; Watts, R. O.
Molecular Physics, Vol. 26, Issue 3
DOI: 10.1080/00268977300102101

Investigation of the temperature dependence of dielectric relaxation in liquid water by THz reflection spectroscopy and molecular dynamics simulation
journal, October 1997

Ro/nne, Cecilie; Thrane, Lars; Åstrand, Per-Olof
The Journal of Chemical Physics, Vol. 107, Issue 14
DOI: 10.1063/1.474242

Water Model Tuning for Improved Reproduction of Rotational Diffusion and NMR Spectral Density
journal, May 2012

Takemura, Kazuhiro; Kitao, Akio
The Journal of Physical Chemistry B, Vol. 116, Issue 22
DOI: 10.1021/jp301100g

A non-polarizable model of water that yields the dielectric constant and the density anomalies of the liquid: TIP4Q
journal, January 2011

Alejandre, José; Chapela, Gustavo A.; Saint-Martin, Humberto
Physical Chemistry Chemical Physics, Vol. 13, Issue 44
DOI: 10.1039/c1cp20858f

Development of an improved four-site water model for biomolecular simulations: TIP4P-Ew
journal, May 2004

Horn, Hans W.; Swope, William C.; Pitera, Jed W.
The Journal of Chemical Physics, Vol. 120, Issue 20
DOI: 10.1063/1.1683075

A general purpose model for the condensed phases of water: TIP4P/2005
journal, December 2005

Abascal, J. L. F.; Vega, C.
The Journal of Chemical Physics, Vol. 123, Issue 23
DOI: 10.1063/1.2121687

Structure and hydrogen bond dynamics of water–dimethyl sulfoxide mixtures by computer simulations
journal, May 1993

Luzar, Alenka; Chandler, David
The Journal of Chemical Physics, Vol. 98, Issue 10
DOI: 10.1063/1.464521

Reference liquids for the calibration of dielectric sensors and measurement instruments
journal, February 2007

Kaatze, Udo
Measurement Science and Technology, Vol. 18, Issue 4
DOI: 10.1088/0957-0233/18/4/002

Building Water Models: A Different Approach
journal, October 2014

Izadi, Saeed; Anandakrishnan, Ramu; Onufriev, Alexey V.
The Journal of Physical Chemistry Letters, Vol. 5, Issue 21
DOI: 10.1021/jz501780a

Nuclear Quantum Effects in the Reorientation of Water
journal, July 2010

Paesani, Francesco; Yoo, Soohaeng; Bakker, Huib J.
The Journal of Physical Chemistry Letters, Vol. 1, Issue 15
DOI: 10.1021/jz100734w

Competing quantum effects in the dynamics of a flexible water model
journal, July 2009

Habershon, Scott; Markland, Thomas E.; Manolopoulos, David E.
The Journal of Chemical Physics, Vol. 131, Issue 2
DOI: 10.1063/1.3167790

Molecular Dynamics Investigation of the Influence of the Hydrogen Bond Networks in Ethanol/Water Mixtures on Dielectric Spectra
journal, January 2018

Cardona, Javier; Sweatman, Martin B.; Lue, Leo
The Journal of Physical Chemistry B, Vol. 122, Issue 4
DOI: 10.1021/acs.jpcb.7b12220

Dielectric Relaxation in Liquid Alcohols and Diols
journal, May 1962

Sagal, Matthew W.
The Journal of Chemical Physics, Vol. 36, Issue 9
DOI: 10.1063/1.1732905

Complex permittivity of water as a function of frequency and temperature
journal, October 1989

Kaatze, Udo
Journal of Chemical & Engineering Data, Vol. 34, Issue 4
DOI: 10.1021/je00058a001

The missing term in effective pair potentials
journal, November 1987

Berendsen, H. J. C.; Grigera, J. R.; Straatsma, T. P.
The Journal of Physical Chemistry, Vol. 91, Issue 24
DOI: 10.1021/j100308a038

Rationalization of the dielectric properties of common three-site water models in terms of their force field parameters
journal, September 1998

Höchtl, Peter; Boresch, Stefan; Bitomsky, Wolfgang
The Journal of Chemical Physics, Vol. 109, Issue 12
DOI: 10.1063/1.477104

Dielectric and Terahertz Spectroscopy of Polarizable and Nonpolarizable Water Models: A Comparative Study
journal, August 2014

Sega, M.; Schröder, C.
The Journal of Physical Chemistry A, Vol. 119, Issue 9
DOI: 10.1021/jp507419e

Nuclear quantum effects and hydrogen bond fluctuations in water
journal, September 2013

Ceriotti, M.; Cuny, J.; Parrinello, M.
Proceedings of the National Academy of Sciences, Vol. 110, Issue 39
DOI: 10.1073/pnas.1308560110

Building Force Fields: An Automatic, Systematic, and Reproducible Approach
journal, May 2014

Wang, Lee-Ping; Martinez, Todd J.; Pande, Vijay S.
The Journal of Physical Chemistry Letters, Vol. 5, Issue 11
DOI: 10.1021/jz500737m

Similar Records in DOE PAGES and OSTI.GOV collections:

Dissecting ion-specific dielectric spectra of sodium-halide solutions into solvation water and ionic contributions

Journal Article Rinne, Klaus F. ; Netz, Roland R. ; Gekle, Stephan - Journal of Chemical Physics

Using extensive equilibrium molecular dynamics simulations we determine the dielectric spectra of aqueous solutions of NaF, NaCl, NaBr, and NaI. The ion-specific and concentration-dependent shifts of the static dielectric constants and the dielectric relaxation times match experimental results very well, which serves as a validation of the classical and non-polarizable ionic force fields used. The purely ionic contribution to the dielectric response is negligible, but determines the conductivity of the salt solutions. The ion-water cross correlation contribution is negative and reduces the total dielectric response by about 5%-10% for 1 M solutions. The dominating water dielectric response is decomposed into differentmore »« less
https://doi.org/10.1063/1.4901927
Molecular polarizability of water from local dielectric response theory

Journal Article Ge, Xiaochuan ; Lu, Deyu - Physical Review B

Here, we propose a fully ab initio theory to compute the electron density response under the perturbation in the local field. This method is based on our recently developed local dielectric response theory [Phys. Rev. B 92, 241107(R), 2015], which provides a rigorous theoretical framework to treat local electronic excitations in both nite and extended systems beyond the commonly employed dipole approximation. We have applied this method to study the electronic part of the molecular polarizability of water in ice Ih and liquid water. Our results reveal that the crystal field of the hydrogen-bond network has strong anisotropic effects, whichmore »« less
Cited by 3
https://doi.org/10.1103/PhysRevB.96.075114

Full Text Available
Some physical chemical concepts relevant to coal science. [Dielectric relaxation studies of water present in coals]

Technical Report Neumann, R M

This report discusses approaches to understanding certain physical and physical chemical properties of low-rank coals from a molecular perspective. Dielectric relaxation measurements are described which have identified two distinct modes of water incorporation in lignite. The theoretical aspects of dielectric relaxation are presented along with the experimental details. The need for performing vapor pressure measurements on lignite-water vapor equilibrium systems is examined. In recent years, many researchers have attempted to understand the macromolecular network in coal by means of techniques useful for studying bulk polymers. Here, the underlying theoretical ideas are presented for dynamic mechanical relaxation and rubber elasticity. Researchersmore »« less
Identification of structural relaxation in the dielectric response of water

Journal Article Hansen, Jesper S. ; Kisliuk, Alexander ; Sokolov, Alexei P. ; ... - Physical Review Letters

One century ago pioneering dielectric results obtained for water and n-alcohols triggered the advent of molecular rotation diffusion theory considered by Debye to describe the primary dielectric absorption in these liquids. Here, comparing dielectric, viscoelastic, and light scattering results, we unambiguously demonstrate that the structural relaxation appears only as a high-frequency shoulder in the dielectric spectra of water. In contrast, the main dielectric peak is related to a supramolecular structure, analogous to the Debye-like peak observed in monoalcohols.
Cited by 10
https://doi.org/10.1103/PhysRevLett.116.237601

Full Text Available
Computer simulations of NaCl association in polarizable water

Journal Article Smith, D E ; Dang, L X - Journal of Chemical Physics; (United States)

Classical molecular dynamics computer simulations have been used to investigate the thermodynamics and kinetics of sodium chloride association in polarizable water. The simulations make use of the three-site polarizable water model of Dang [J. Chem. Phys. [bold 97], 2659 (1992)], which accurately reproduces many bulk water properties. The model's static dielectric constant and relaxation behavior have been calculated and found to be in reasonable agreement with experimental results. The ion--water interaction potentials have been constructed through fitting to both experimental gas-phase binding enthalpies for small ion--water clusters and to the measured structures and solvation enthalpies of ionic solutions. Structural propertiesmore »« less
https://doi.org/10.1063/1.466363

Similar Records

Title: Temperature-dependence of the dielectric relaxation of water using non-polarizable water models

Abstract

Citation Formats

A systematic study of water models for molecular simulation: Derivation of water models optimized for use with a reaction field journal, June 1998

The total molecular dipole moment for liquid water journal, September 2002

Perturbations of Water by Alkali Halide Ions Measured using Multivariate Raman Curve Resolution journal, February 2009

A reappraisal of what we have learnt during three decades of computer simulations on water journal, November 2002

Effect of defects on molecular mobility in liquid water journal, November 1991

Hydrogen-bond kinetics in liquid water journal, January 1996

Non-Polarizable Force Field of Water Based on the Dielectric Constant: TIP4P/ε journal, January 2014

A reoptimization of the five-site water potential (TIP5P) for use with Ewald sums journal, April 2004

Dielectric Properties of Liquid Ethanol and 2‐Propanol journal, October 1955

The Effects of Dissolved Halide Anions on Hydrogen Bonding in Liquid Water journal, November 2007

Comparison of simple potential functions for simulating liquid water journal, July 1983

Resolving the hydrogen bond dynamics conundrum journal, December 2000

Nuclear Quantum Effects in Water and Aqueous Systems: Experiment, Theory, and Current Challenges journal, April 2016

Electron distribution in water journal, June 2000

Dielectric relaxation in water. Computer simulations with the TIP4P potential journal, August 1986

Collective Hydrogen Bond Reorganization in Water Studied with Temperature-Dependent Ultrafast Infrared Spectroscopy ∥ journal, May 2011

The Water Dipole Moment in Water Clusters journal, February 1997

Interactions and dynamics in electrolyte solutions by dielectric spectroscopy journal, January 2009

Nuclear Quantum Effects in Water journal, July 2008

Flexible simple point-charge water model with improved liquid-state properties journal, January 2006

Thermodynamics of Hydrogen Bonding in Hydrophilic and Hydrophobic Media journal, March 2006

Atomistic water models: Aqueous thermodynamic properties from ambient to supercritical conditions journal, January 2016

A modified TIP3P water potential for simulation with Ewald summation journal, November 2004

Simple Liquid Models with Corrected Dielectric Constants journal, March 2012

Simulating water with rigid non-polarizable models: a general perspective journal, January 2011

Water Molecule Dipole in the Gas and in the Liquid Phase journal, April 1999

Quantum nature of the hydrogen bond journal, April 2011

Molecular dynamics simulations for the prediction of the dielectric spectra of alcohols, glycols and monoethanolamine journal, July 2015

Dielectric relaxation of hydrogen bonded liquids: Mixtures of monohydric alcohols with n -alkanes journal, September 2001

Hydrogen network fluctuations and dielectric spectrometry of liquids journal, July 2002

Dielectric relaxation spectroscopy of 2-propanol–water mixtures journal, March 2003

Monte Carlo studies of the dielectric properties of water-like models journal, September 1973

Investigation of the temperature dependence of dielectric relaxation in liquid water by THz reflection spectroscopy and molecular dynamics simulation journal, October 1997

Water Model Tuning for Improved Reproduction of Rotational Diffusion and NMR Spectral Density journal, May 2012

A non-polarizable model of water that yields the dielectric constant and the density anomalies of the liquid: TIP4Q journal, January 2011

Development of an improved four-site water model for biomolecular simulations: TIP4P-Ew journal, May 2004

A general purpose model for the condensed phases of water: TIP4P/2005 journal, December 2005

Structure and hydrogen bond dynamics of water–dimethyl sulfoxide mixtures by computer simulations journal, May 1993

Reference liquids for the calibration of dielectric sensors and measurement instruments journal, February 2007

Building Water Models: A Different Approach journal, October 2014

Nuclear Quantum Effects in the Reorientation of Water journal, July 2010

Competing quantum effects in the dynamics of a flexible water model journal, July 2009

Molecular Dynamics Investigation of the Influence of the Hydrogen Bond Networks in Ethanol/Water Mixtures on Dielectric Spectra journal, January 2018

Dielectric Relaxation in Liquid Alcohols and Diols journal, May 1962

Complex permittivity of water as a function of frequency and temperature journal, October 1989

The missing term in effective pair potentials journal, November 1987

Rationalization of the dielectric properties of common three-site water models in terms of their force field parameters journal, September 1998

Dielectric and Terahertz Spectroscopy of Polarizable and Nonpolarizable Water Models: A Comparative Study journal, August 2014

Nuclear quantum effects and hydrogen bond fluctuations in water journal, September 2013

Building Force Fields: An Automatic, Systematic, and Reproducible Approach journal, May 2014

A systematic study of water models for molecular simulation: Derivation of water models optimized for use with a reaction field
journal, June 1998

The total molecular dipole moment for liquid water
journal, September 2002

Perturbations of Water by Alkali Halide Ions Measured using Multivariate Raman Curve Resolution
journal, February 2009

A reappraisal of what we have learnt during three decades of computer simulations on water
journal, November 2002

Effect of defects on molecular mobility in liquid water
journal, November 1991

Hydrogen-bond kinetics in liquid water
journal, January 1996

Non-Polarizable Force Field of Water Based on the Dielectric Constant: TIP4P/ε
journal, January 2014

A reoptimization of the five-site water potential (TIP5P) for use with Ewald sums
journal, April 2004

Dielectric Properties of Liquid Ethanol and 2‐Propanol
journal, October 1955

The Effects of Dissolved Halide Anions on Hydrogen Bonding in Liquid Water
journal, November 2007

Comparison of simple potential functions for simulating liquid water
journal, July 1983

Resolving the hydrogen bond dynamics conundrum
journal, December 2000

Nuclear Quantum Effects in Water and Aqueous Systems: Experiment, Theory, and Current Challenges
journal, April 2016

Electron distribution in water
journal, June 2000

Dielectric relaxation in water. Computer simulations with the TIP4P potential
journal, August 1986

Collective Hydrogen Bond Reorganization in Water Studied with Temperature-Dependent Ultrafast Infrared Spectroscopy ^∥
journal, May 2011

The Water Dipole Moment in Water Clusters
journal, February 1997

Interactions and dynamics in electrolyte solutions by dielectric spectroscopy
journal, January 2009

Nuclear Quantum Effects in Water
journal, July 2008

Flexible simple point-charge water model with improved liquid-state properties
journal, January 2006

Thermodynamics of Hydrogen Bonding in Hydrophilic and Hydrophobic Media
journal, March 2006

Atomistic water models: Aqueous thermodynamic properties from ambient to supercritical conditions
journal, January 2016

A modified TIP3P water potential for simulation with Ewald summation
journal, November 2004

Simple Liquid Models with Corrected Dielectric Constants
journal, March 2012

Simulating water with rigid non-polarizable models: a general perspective
journal, January 2011

Water Molecule Dipole in the Gas and in the Liquid Phase
journal, April 1999

Quantum nature of the hydrogen bond
journal, April 2011

Molecular dynamics simulations for the prediction of the dielectric spectra of alcohols, glycols and monoethanolamine
journal, July 2015

Dielectric relaxation of hydrogen bonded liquids: Mixtures of monohydric alcohols with n -alkanes
journal, September 2001

Hydrogen network fluctuations and dielectric spectrometry of liquids
journal, July 2002

Dielectric relaxation spectroscopy of 2-propanol–water mixtures
journal, March 2003

Monte Carlo studies of the dielectric properties of water-like models
journal, September 1973

Investigation of the temperature dependence of dielectric relaxation in liquid water by THz reflection spectroscopy and molecular dynamics simulation
journal, October 1997

Water Model Tuning for Improved Reproduction of Rotational Diffusion and NMR Spectral Density
journal, May 2012

A non-polarizable model of water that yields the dielectric constant and the density anomalies of the liquid: TIP4Q
journal, January 2011

Development of an improved four-site water model for biomolecular simulations: TIP4P-Ew
journal, May 2004

A general purpose model for the condensed phases of water: TIP4P/2005
journal, December 2005

Structure and hydrogen bond dynamics of water–dimethyl sulfoxide mixtures by computer simulations
journal, May 1993

Reference liquids for the calibration of dielectric sensors and measurement instruments
journal, February 2007

Building Water Models: A Different Approach
journal, October 2014

Nuclear Quantum Effects in the Reorientation of Water
journal, July 2010

Competing quantum effects in the dynamics of a flexible water model
journal, July 2009

Molecular Dynamics Investigation of the Influence of the Hydrogen Bond Networks in Ethanol/Water Mixtures on Dielectric Spectra
journal, January 2018

Dielectric Relaxation in Liquid Alcohols and Diols
journal, May 1962

Complex permittivity of water as a function of frequency and temperature
journal, October 1989

The missing term in effective pair potentials
journal, November 1987

Rationalization of the dielectric properties of common three-site water models in terms of their force field parameters
journal, September 1998

Dielectric and Terahertz Spectroscopy of Polarizable and Nonpolarizable Water Models: A Comparative Study
journal, August 2014

Nuclear quantum effects and hydrogen bond fluctuations in water
journal, September 2013

Building Force Fields: An Automatic, Systematic, and Reproducible Approach
journal, May 2014