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Title: An analysis of hydrated proton diffusion in ab initio molecular dynamics

Abstract

A detailed understanding of the inherently multiscale proton transport process raises a number of scientifically challenging questions. For example, there remain many (partially addressed) questions on the molecular mechanism for long-range proton migration and the potential for the formation of long-lived traps giving rise to burst-and-rest proton dynamics. Using results from a sizeable collection of ab initio molecular dynamics (AIMD) simulations (totaling ~2.7 ns) with various density functional approximations (Becke-Lee-Yang-Parr (BLYP), BLYP–D3, Hamprecht-Cohen-Tozer-Handy, B3LYP) and temperatures (300–330 K), equilibrium and dynamical properties of one excess proton and 128 water molecules are studied. Two features in particular (concerted hops and weak hydrogen-bond donors) are investigated to identify modes in the system that are strongly correlated with the onset of periods of burst-and-rest dynamics. The question of concerted hops seeks to identify those time scales over which long-range proton transport can be classified as a series of sequential water hopping events or as a near-simultaneous concerted process along compressed water wires. The coupling of the observed burst-and-rest dynamics with motions of a fourth neighboring water molecule (a weak hydrogen-bond donor) solvating the protonated water molecule is also investigated. The presence (absence) of hydrogen bonds involving this fourth water molecule before and aftermore » successful proton hopping events is found to be strongly correlated with periods of burst (rest) dynamics (and consistent with pre-solvation concepts). By analyzing several realizations of the AIMD trajectories on the 100-ps time scale, convergence of statistics can be assessed. For instance, it was observed that the probability for a fourth water molecule to approach the hydronium, if not already proximal at the beginning of the lifetime of the hydronium, is very low, indicative of the formation of stable void regions. Furthermore, the correlations of the neighboring water atoms are identified as the fourth water approaches the hydronium. Finally, the temperature effects on structural and dynamical properties are studied« less

Authors:
 [1];  [2];  [1]
+ Show Author Affiliations
  1. Univ. of Chicago, IL (United States). James Franck Inst., and Computation Inst., Dept. of Chemistry
  2. Argonne National Lab. (ANL), Argonne, IL (United States). Leadership Computing Facility
Publication Date:
Research Org.:
Univ. of Chicago, IL (United States)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES); U.S. Department of Defense (DOD); National Science Foundation (NSF); Croucher Foundation; Engineer Research and Development Center (ERDC)
OSTI Identifier:
1512306
Alternate Identifier(s):
OSTI ID: 1228466; OSTI ID: 1582235
Grant/Contract Number:  
SC0005418; AC02-06CH11357; CHE-1214087
Resource Type:
Accepted Manuscript
Journal Name:
Journal of Chemical Physics
Additional Journal Information:
Journal Volume: 142; Journal Issue: 1; Journal ID: ISSN 0021-9606
Publisher:
American Institute of Physics (AIP)
Country of Publication:
United States
Language:
English
Subject:
74 ATOMIC AND MOLECULAR PHYSICS

Citation Formats

Tse, Ying-Lung Steve, Knight, Chris, and Voth, Gregory A. An analysis of hydrated proton diffusion in ab initio molecular dynamics. United States: N. p., 2015. Web. doi:10.1063/1.4905077.
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Tse, Ying-Lung Steve, Knight, Chris, & Voth, Gregory A. An analysis of hydrated proton diffusion in ab initio molecular dynamics. United States. https://doi.org/10.1063/1.4905077
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Tse, Ying-Lung Steve, Knight, Chris, and Voth, Gregory A. Wed . "An analysis of hydrated proton diffusion in ab initio molecular dynamics". United States. https://doi.org/10.1063/1.4905077. https://www.osti.gov/servlets/purl/1512306.
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@article{osti_1512306,
title = {An analysis of hydrated proton diffusion in ab initio molecular dynamics},
author = {Tse, Ying-Lung Steve and Knight, Chris and Voth, Gregory A.},
abstractNote = {A detailed understanding of the inherently multiscale proton transport process raises a number of scientifically challenging questions. For example, there remain many (partially addressed) questions on the molecular mechanism for long-range proton migration and the potential for the formation of long-lived traps giving rise to burst-and-rest proton dynamics. Using results from a sizeable collection of ab initio molecular dynamics (AIMD) simulations (totaling ~2.7 ns) with various density functional approximations (Becke-Lee-Yang-Parr (BLYP), BLYP–D3, Hamprecht-Cohen-Tozer-Handy, B3LYP) and temperatures (300–330 K), equilibrium and dynamical properties of one excess proton and 128 water molecules are studied. Two features in particular (concerted hops and weak hydrogen-bond donors) are investigated to identify modes in the system that are strongly correlated with the onset of periods of burst-and-rest dynamics. The question of concerted hops seeks to identify those time scales over which long-range proton transport can be classified as a series of sequential water hopping events or as a near-simultaneous concerted process along compressed water wires. The coupling of the observed burst-and-rest dynamics with motions of a fourth neighboring water molecule (a weak hydrogen-bond donor) solvating the protonated water molecule is also investigated. The presence (absence) of hydrogen bonds involving this fourth water molecule before and after successful proton hopping events is found to be strongly correlated with periods of burst (rest) dynamics (and consistent with pre-solvation concepts). By analyzing several realizations of the AIMD trajectories on the 100-ps time scale, convergence of statistics can be assessed. For instance, it was observed that the probability for a fourth water molecule to approach the hydronium, if not already proximal at the beginning of the lifetime of the hydronium, is very low, indicative of the formation of stable void regions. Furthermore, the correlations of the neighboring water atoms are identified as the fourth water approaches the hydronium. Finally, the temperature effects on structural and dynamical properties are studied},
doi = {10.1063/1.4905077},
journal = {Journal of Chemical Physics},
number = 1,
volume = 142,
place = {United States},
year = {Wed Jan 07 00:00:00 EST 2015},
month = {Wed Jan 07 00:00:00 EST 2015}
}
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https://doi.org/10.1063/1.4905077
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Figures / Tables:

TABLE I TABLE I: The density functional, basis set, plane wave cutoff, simulation length, and linear fit to constant $NVE$ instantaneous temperature as a function of time (picoseconds) for all AIMD trajectories examined in this study. Here, the instantaneous temperature is defined to be the average of kinetic energy divided by 1.5more » $k$B for each data frame. For each density functional approximation, the first and last two rows correspond to pairs of simulations equilibrated at the target temperatures 300 and 330 K, respectively, in the constant $NVT$ ensemble. The B3LYP simulations were equilibrated only at one target temperature of 300 K.« less
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Works referenced in this record:

Structure and Dynamics of Concentrated Hydrochloric Acid Solutions
journal, July 2010

  • Xu, Jianqing; Izvekov, Sergei; Voth, Gregory A.
  • The Journal of Physical Chemistry B, Vol. 114, Issue 29
  • DOI: 10.1021/jp102516h

Potential models for simulations of the solvated proton in water
journal, October 1998

  • Ojamäe, Lars; Shavitt, Isaiah; Singer, Sherwin J.
  • The Journal of Chemical Physics, Vol. 109, Issue 13
  • DOI: 10.1063/1.477173

Molecular Dynamics Simulation of Liquid Water:  Hybrid Density Functionals †
journal, March 2006

  • Todorova, Teodora; Seitsonen, Ari P.; Hutter, Jürg
  • The Journal of Physical Chemistry B, Vol. 110, Issue 8
  • DOI: 10.1021/jp055127v

Structure and dynamics of orientational defects in ice I
journal, March 2004

  • Grishina, N.; Buch, V.
  • The Journal of Chemical Physics, Vol. 120, Issue 11
  • DOI: 10.1063/1.1647523

Density-functional exchange-energy approximation with correct asymptotic behavior
journal, September 1988

On the phase diagram of water with density functional theory potentials: The melting temperature of ice Ih with the Perdew–Burke–Ernzerhof and Becke–Lee–Yang–Parr functionals
journal, June 2009

  • Yoo, Soohaeng; Zeng, Xiao Cheng; Xantheas, Sotiris S.
  • The Journal of Chemical Physics, Vol. 130, Issue 22
  • DOI: 10.1063/1.3153871

Ab Initio Molecular Dynamics Simulation of the Solvation and Transport of H3O+ and OH- Ions in Water
journal, April 1995

  • Tuckerman, Mark; Laasonen, Kari; Sprik, Michiel
  • The Journal of Physical Chemistry, Vol. 99, Issue 16
  • DOI: 10.1021/j100016a003

Quantum effects and the excess proton in water
journal, November 1997

  • Pavese, Marc; Chawla, Sanjay; Lu, Dongsheng
  • The Journal of Chemical Physics, Vol. 107, Issue 18
  • DOI: 10.1063/1.474980

An Improved Multistate Empirical Valence Bond Model for Aqueous Proton Solvation and Transport †
journal, January 2008

  • Wu, Yujie; Chen, Hanning; Wang, Feng
  • The Journal of Physical Chemistry B, Vol. 112, Issue 2
  • DOI: 10.1021/jp076658h

The nature of the hydrated excess proton in water
journal, February 1999

  • Marx, Dominik; Tuckerman, Mark E.; Hutter, Jürg
  • Nature, Vol. 397, Issue 6720
  • DOI: 10.1038/17579

The Self-Consistent Charge Density Functional Tight Binding Method Applied to Liquid Water and the Hydrated Excess Proton: Benchmark Simulations
journal, May 2010

  • Maupin, C. Mark; Aradi, Bálint; Voth, Gregory A.
  • The Journal of Physical Chemistry B, Vol. 114, Issue 20
  • DOI: 10.1021/jp1010555

Benchmark Study of the SCC-DFTB Approach for a Biomolecular Proton Channel
journal, November 2013

  • Liang, Ruibin; Swanson, Jessica M. J.; Voth, Gregory A.
  • Journal of Chemical Theory and Computation, Vol. 10, Issue 1
  • DOI: 10.1021/ct400832r

New generalized gradient approximation functionals
journal, January 2000

  • Boese, A. Daniel; Doltsinis, Nikos L.; Handy, Nicholas C.
  • The Journal of Chemical Physics, Vol. 112, Issue 4
  • DOI: 10.1063/1.480732

Ions in water: The microscopic structure of a concentrated HCl solution
journal, January 2004

  • Botti, A.; Bruni, F.; Imberti, S.
  • The Journal of Chemical Physics, Vol. 121, Issue 16
  • DOI: 10.1063/1.1801031

Effect of Environment on Hydrogen Bond Dynamics in Liquid Water
journal, February 1996

Ab initio molecular-dynamics simulation of aqueous proton solvation and transport revisited
journal, July 2005

  • Izvekov, Sergei; Voth, Gregory A.
  • The Journal of Chemical Physics, Vol. 123, Issue 4
  • DOI: 10.1063/1.1961443

Accurate description of van der Waals complexes by density functional theory including empirical corrections
journal, January 2004

  • Grimme, Stefan
  • Journal of Computational Chemistry, Vol. 25, Issue 12
  • DOI: 10.1002/jcc.20078

Quickstep: Fast and accurate density functional calculations using a mixed Gaussian and plane waves approach
journal, April 2005

  • VandeVondele, Joost; Krack, Matthias; Mohamed, Fawzi
  • Computer Physics Communications, Vol. 167, Issue 2
  • DOI: 10.1016/j.cpc.2004.12.014

Communication: Electronic structure of the solvated chloride anion from first principles molecular dynamics
journal, May 2013

  • Zhang, Cui; Pham, Tuan Anh; Gygi, François
  • The Journal of Chemical Physics, Vol. 138, Issue 18
  • DOI: 10.1063/1.4804621

Empirical potential Monte Carlo simulation of fluid structure
journal, January 1996

On the recombination of hydronium and hydroxide ions in water
journal, December 2011

  • Hassanali, A.; Prakash, M. K.; Eshet, H.
  • Proceedings of the National Academy of Sciences, Vol. 108, Issue 51
  • DOI: 10.1073/pnas.1112486108

Hydrogen-bond patterns in liquid water
journal, November 1973

  • Rahman, A.; Stillinger, F. H.
  • Journal of the American Chemical Society, Vol. 95, Issue 24
  • DOI: 10.1021/ja00805a003

A bond-order analysis of the mechanism for hydrated proton mobility in liquid water
journal, January 2005

  • Lapid, Hadas; Agmon, Noam; Petersen, Matt K.
  • The Journal of Chemical Physics, Vol. 122, Issue 1
  • DOI: 10.1063/1.1814973

The Gaussian and augmented-plane-wave density functional method for ab initio molecular dynamics simulations
journal, December 1999

  • Lippert, Gerald; Hutter, Jürg; Parrinello, Michele
  • Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta), Vol. 103, Issue 2
  • DOI: 10.1007/s002140050523

Multiconfiguration molecular mechanics algorithm for potential energy surfaces of chemical reactions
journal, February 2000

  • Kim, Yongho; Corchado, José C.; Villà, Jordi
  • The Journal of Chemical Physics, Vol. 112, Issue 6
  • DOI: 10.1063/1.480846

Behavior of the Eigen Form of Hydronium at the Air/Water Interface
journal, June 2011

  • Jagoda-Cwiklik, Barbara; Cwiklik, Lukasz; Jungwirth, Pavel
  • The Journal of Physical Chemistry A, Vol. 115, Issue 23
  • DOI: 10.1021/jp110078s

Special Pair Dance and Partner Selection: Elementary Steps in Proton Transport in Liquid Water
journal, August 2008

  • Markovitch, Omer; Chen, Hanning; Izvekov, Sergei
  • The Journal of Physical Chemistry B, Vol. 112, Issue 31
  • DOI: 10.1021/jp804018y

The nature and transport mechanism of hydrated hydroxide ions in aqueous solution
journal, June 2002

  • Tuckerman, Mark E.; Marx, Dominik; Parrinello, Michele
  • Nature, Vol. 417, Issue 6892
  • DOI: 10.1038/nature00797

A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu
journal, April 2010

  • Grimme, Stefan; Antony, Jens; Ehrlich, Stephan
  • The Journal of Chemical Physics, Vol. 132, Issue 15
  • DOI: 10.1063/1.3382344

The Curious Case of the Hydrated Proton
journal, August 2011

  • Knight, Chris; Voth, Gregory A.
  • Accounts of Chemical Research, Vol. 45, Issue 1
  • DOI: 10.1021/ar200140h

A conjecture concerning collective excitations in liquid water
journal, December 1981

Defining Condensed Phase Reactive Force Fields from ab Initio Molecular Dynamics Simulations: The Case of the Hydrated Excess Proton
journal, September 2010

  • Knight, Chris; Maupin, C. Mark; Izvekov, Sergei
  • Journal of Chemical Theory and Computation, Vol. 6, Issue 10
  • DOI: 10.1021/ct1004438

Density‐functional thermochemistry. III. The role of exact exchange
journal, April 1993

  • Becke, Axel D.
  • The Journal of Chemical Physics, Vol. 98, Issue 7, p. 5648-5652
  • DOI: 10.1063/1.464913

Concerted Hydrogen-Bond Dynamics in the Transport Mechanism of the Hydrated Proton: A First-Principles Molecular Dynamics Study
journal, November 2009

Hydrated Excess Protons Can Create Their Own Water Wires
journal, September 2014

  • Peng, Yuxing; Swanson, Jessica M. J.; Kang, Seung-gu
  • The Journal of Physical Chemistry B, Vol. 119, Issue 29
  • DOI: 10.1021/jp5095118

Characterization of the Solvation and Transport of the Hydrated Proton in the Perfluorosulfonic Acid Membrane Nafion
journal, September 2006

  • Petersen, Matt K.; Voth, Gregory A.
  • The Journal of Physical Chemistry B, Vol. 110, Issue 37
  • DOI: 10.1021/jp062719k

Proton transfer through the water gossamer
journal, July 2013

  • Hassanali, Ali; Giberti, Federico; Cuny, Jérôme
  • Proceedings of the National Academy of Sciences, Vol. 110, Issue 34
  • DOI: 10.1073/pnas.1306642110

Dispersion corrected RPBE studies of liquid water
journal, August 2014

  • Forster-Tonigold, Katrin; Groß, Axel
  • The Journal of Chemical Physics, Vol. 141, Issue 6
  • DOI: 10.1063/1.4892400

Proton Transfer 200 Years after von Grotthuss: Insights from Ab Initio Simulations
journal, September 2006

Communication: The effect of dispersion corrections on the melting temperature of liquid water
journal, March 2011

  • Yoo, Soohaeng; Xantheas, Sotiris S.
  • The Journal of Chemical Physics, Vol. 134, Issue 12
  • DOI: 10.1063/1.3573375

Canonical sampling through velocity rescaling
journal, January 2007

  • Bussi, Giovanni; Donadio, Davide; Parrinello, Michele
  • The Journal of Chemical Physics, Vol. 126, Issue 1
  • DOI: 10.1063/1.2408420

Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density
journal, January 1988

Proton Solvation and Transport in Aqueous and Biomolecular Systems:  Insights from Computer Simulations
journal, May 2007

  • Swanson, Jessica M. J.; Maupin, C. Mark; Chen, Hanning
  • The Journal of Physical Chemistry B, Vol. 111, Issue 17
  • DOI: 10.1021/jp070104x

Multistate Empirical Valence Bond Model for Proton Transport in Water
journal, July 1998

  • Schmitt, Udo W.; Voth, Gregory A.
  • The Journal of Physical Chemistry B, Vol. 102, Issue 29
  • DOI: 10.1021/jp9818131

Proton Transport Mechanism of Perfluorosulfonic Acid Membranes
journal, July 2014

  • Savage, John; Tse, Ying-Lung Steve; Voth, Gregory A.
  • The Journal of Physical Chemistry C, Vol. 118, Issue 31
  • DOI: 10.1021/jp504714d

A second generation multistate empirical valence bond model for proton transport in aqueous systems
journal, September 2002

  • Day, Tyler J. F.; Soudackov, Alexander V.; Čuma, Martin
  • The Journal of Chemical Physics, Vol. 117, Issue 12
  • DOI: 10.1063/1.1497157

Ab initio molecular dynamics simulation of the solvation and transport of hydronium and hydroxyl ions in water
journal, July 1995

  • Tuckerman, M.; Laasonen, K.; Sprik, M.
  • The Journal of Chemical Physics, Vol. 103, Issue 1
  • DOI: 10.1063/1.469654

The quantum dynamics of an excess proton in water
journal, February 1996

  • Lobaugh, J.; Voth, Gregory A.
  • The Journal of Chemical Physics, Vol. 104, Issue 5
  • DOI: 10.1063/1.470962

A new local density functional for main-group thermochemistry, transition metal bonding, thermochemical kinetics, and noncovalent interactions
journal, November 2006

  • Zhao, Yan; Truhlar, Donald G.
  • The Journal of Chemical Physics, Vol. 125, Issue 19, Article No. 194101
  • DOI: 10.1063/1.2370993

The role of the umbrella inversion mode in proton diffusion
journal, April 2014

ReaxFF:  A Reactive Force Field for Hydrocarbons
journal, October 2001

  • van Duin, Adri C. T.; Dasgupta, Siddharth; Lorant, Francois
  • The Journal of Physical Chemistry A, Vol. 105, Issue 41
  • DOI: 10.1021/jp004368u

Separable dual-space Gaussian pseudopotentials
journal, July 1996

Pressure and temperature dependence of self-diffusion in water
journal, January 1978

  • Krynicki, Kazimierz; Green, Christopher D.; Sawyer, David W.
  • Faraday Discussions of the Chemical Society, Vol. 66
  • DOI: 10.1039/dc9786600199

Auxiliary Density Matrix Methods for Hartree−Fock Exchange Calculations
journal, July 2010

  • Guidon, Manuel; Hutter, Jürg; VandeVondele, Joost
  • Journal of Chemical Theory and Computation, Vol. 6, Issue 8
  • DOI: 10.1021/ct1002225

The statistics of electric field fluctuations in liquid water
journal, February 2009

  • Reischl, Bernhard; Köfinger, Jürgen; Dellago, Christoph
  • Molecular Physics, Vol. 107, Issue 4-6
  • DOI: 10.1080/00268970902865493

The influence of temperature and density functional models in ab initio molecular dynamics simulation of liquid water
journal, January 2005

  • VandeVondele, Joost; Mohamed, Fawzi; Krack, Matthias
  • The Journal of Chemical Physics, Vol. 122, Issue 1
  • DOI: 10.1063/1.1828433

The Grotthuss mechanism
journal, October 1995

First Principles Simulations of the Infrared Spectrum of Liquid Water Using Hybrid Density Functionals
journal, March 2011

  • Zhang, Cui; Donadio, Davide; Gygi, François
  • Journal of Chemical Theory and Computation, Vol. 7, Issue 5
  • DOI: 10.1021/ct2000952

Hydroxylation Structure and Proton Transfer Reactivity at the Zinc Oxide−Water Interface
journal, April 2011

  • Raymand, David; van Duin, Adri C. T.; Goddard, William A.
  • The Journal of Physical Chemistry C, Vol. 115, Issue 17
  • DOI: 10.1021/jp106144p

Bulk Liquid Water at Ambient Temperature and Pressure from MP2 Theory
journal, October 2013

  • Del Ben, Mauro; Schönherr, Mandes; Hutter, Jürg
  • The Journal of Physical Chemistry Letters, Vol. 4, Issue 21
  • DOI: 10.1021/jz401931f

Ab initio molecular dynamics using hybrid density functionals
journal, June 2008

  • Guidon, Manuel; Schiffmann, Florian; Hutter, Jürg
  • The Journal of Chemical Physics, Vol. 128, Issue 21
  • DOI: 10.1063/1.2931945

Kinetics and Mechanism of Water Cluster Equilibria
journal, January 2014

  • Weinhold, F.
  • The Journal of Physical Chemistry B, Vol. 118, Issue 28
  • DOI: 10.1021/jp411475s

Toward a Unified Picture of the Water Self-Ions at the Air–Water Interface: A Density Functional Theory Perspective
journal, May 2014

  • Baer, Marcel D.; Kuo, I-Feng W.; Tobias, Douglas J.
  • The Journal of Physical Chemistry B, Vol. 118, Issue 28
  • DOI: 10.1021/jp501854h

The distribution of rings of hydrogen‐bonded molecules in a model of liquid water
journal, May 1987

  • Belch, Alan C.; Rice, Stuart A.
  • The Journal of Chemical Physics, Vol. 86, Issue 10
  • DOI: 10.1063/1.452545

The computer simulation of proton transport in water
journal, November 1999

  • Schmitt, Udo W.; Voth, Gregory A.
  • The Journal of Chemical Physics, Vol. 111, Issue 20
  • DOI: 10.1063/1.480032

Re-examining the properties of the aqueous vapor–liquid interface using dispersion corrected density functional theory
journal, September 2011

  • Baer, Marcel D.; Mundy, Christopher J.; McGrath, Matthew J.
  • The Journal of Chemical Physics, Vol. 135, Issue 12
  • DOI: 10.1063/1.3633239

Proton and deuteron mobility in normal and heavy water solutions of electrolytes
journal, January 1974

  • Roberts, Noel K.; Northey, Helen L.
  • Journal of the Chemical Society, Faraday Transactions 1: Physical Chemistry in Condensed Phases, Vol. 70, Issue 0
  • DOI: 10.1039/f19747000253

Exploring the behaviour of the hydrated excess proton at hydrophobic interfaces
journal, January 2013

  • Kumar, Revati; Knight, Chris; Voth, Gregory A.
  • Faraday Discussions, Vol. 167
  • DOI: 10.1039/c3fd00087g

Molecular Dynamics Simulations of Proton Transport in 3M and Nafion Perfluorosulfonic Acid Membranes
journal, April 2013

  • Tse, Ying-Lung Steve; Herring, Andrew M.; Kim, Kwiseon
  • The Journal of Physical Chemistry C, Vol. 117, Issue 16
  • DOI: 10.1021/jp400693g

Benchmark oxygen-oxygen pair-distribution function of ambient water from x-ray diffraction measurements with a wide Q -range
journal, February 2013

  • Skinner, Lawrie B.; Huang, Congcong; Schlesinger, Daniel
  • The Journal of Chemical Physics, Vol. 138, Issue 7
  • DOI: 10.1063/1.4790861

Ab Initio Calculation of Vibrational Absorption and Circular Dichroism Spectra Using Density Functional Force Fields
journal, November 1994

  • Stephens, P. J.; Devlin, F. J.; Chabalowski, C. F.
  • The Journal of Physical Chemistry, Vol. 98, Issue 45, p. 11623-11627
  • DOI: 10.1021/j100096a001

Indication of a Very Large Proton Diffusion in Ice I h
journal, July 2008

  • Uritski, Anna; Presiado, Itay; Huppert, Dan
  • The Journal of Physical Chemistry C, Vol. 112, Issue 31
  • DOI: 10.1021/jp801664d

Autoionization in Liquid Water
journal, March 2001

Application of the SCC-DFTB Method to Neutral and Protonated Water Clusters and Bulk Water
journal, May 2011

  • Goyal, Puja; Elstner, Marcus; Cui, Qiang
  • The Journal of Physical Chemistry B, Vol. 115, Issue 20
  • DOI: 10.1021/jp202259c

Multiscale reactive molecular dynamics
journal, December 2012

  • Knight, Chris; Lindberg, Gerrick E.; Voth, Gregory A.
  • The Journal of Chemical Physics, Vol. 137, Issue 22
  • DOI: 10.1063/1.4743958

Molecular dynamics simulation of proton transport with quantum mechanically derived proton hopping rates (Q-HOP MD)
journal, November 2001

  • Lill, Markus A.; Helms, Volkhard
  • The Journal of Chemical Physics, Vol. 115, Issue 17
  • DOI: 10.1063/1.1407293
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    journal, March 2019

    Predicting the Ionic Product of Water
    journal, August 2017

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