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 »
- Authors:
-
- Univ. of Chicago, IL (United States). James Franck Inst., and Computation Inst., Dept. of Chemistry
- 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:
- Journal Article: 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.
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
Tse, Ying-Lung Steve, Knight, Chris, and Voth, Gregory A. 2015.
"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.
@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},
url = {https://www.osti.gov/biblio/1512306},
journal = {Journal of Chemical Physics},
issn = {0021-9606},
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}
}
Web of Science
Figures / Tables:
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
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
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
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
Density-functional exchange-energy approximation with correct asymptotic behavior
journal, September 1988
- Becke, A. D.
- Physical Review A, Vol. 38, Issue 6
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
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
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
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
The nature of the hydrated excess proton in water
journal, February 1999
- Marx, Dominik; Tuckerman, Mark E.; Hutter, Jürg
- Nature, Vol. 397, Issue 6720
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
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
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
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
Effect of Environment on Hydrogen Bond Dynamics in Liquid Water
journal, February 1996
- Luzar, Alenka; Chandler, David
- Physical Review Letters, Vol. 76, Issue 6
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
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
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
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
Empirical potential Monte Carlo simulation of fluid structure
journal, January 1996
- Soper, A. K.
- Chemical Physics, Vol. 202, Issue 2-3
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
Hydrogen-bond patterns in liquid water
journal, November 1973
- Rahman, A.; Stillinger, F. H.
- Journal of the American Chemical Society, Vol. 95, Issue 24
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
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
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
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
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
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
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
The Curious Case of the Hydrated Proton
journal, August 2011
- Knight, Chris; Voth, Gregory A.
- Accounts of Chemical Research, Vol. 45, Issue 1
A conjecture concerning collective excitations in liquid water
journal, December 1981
- Rice, Stuart A.; Belch, Alan C.; Sceats, Mark G.
- Chemical Physics Letters, Vol. 84, Issue 2
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
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
Concerted Hydrogen-Bond Dynamics in the Transport Mechanism of the Hydrated Proton: A First-Principles Molecular Dynamics Study
journal, November 2009
- Berkelbach, Timothy C.; Lee, Hee-Seung; Tuckerman, Mark E.
- Physical Review Letters, Vol. 103, Issue 23
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
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
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
Dispersion corrected RPBE studies of liquid water
journal, August 2014
- Forster-Tonigold, Katrin; Groß, Axel
- The Journal of Chemical Physics, Vol. 141, Issue 6
Proton Transfer 200 Years after von Grotthuss: Insights from Ab Initio Simulations
journal, September 2006
- Marx, Dominik
- ChemPhysChem, Vol. 7, Issue 9
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
Canonical sampling through velocity rescaling
journal, January 2007
- Bussi, Giovanni; Donadio, Davide; Parrinello, Michele
- The Journal of Chemical Physics, Vol. 126, Issue 1
Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density
journal, January 1988
- Lee, Chengteh; Yang, Weitao; Parr, Robert G.
- Physical Review B, Vol. 37, Issue 2
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
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
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
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
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
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
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
The role of the umbrella inversion mode in proton diffusion
journal, April 2014
- Hassanali, Ali A.; Giberti, Federico; Sosso, Gabriele C.
- Chemical Physics Letters, Vol. 599
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
Separable dual-space Gaussian pseudopotentials
journal, July 1996
- Goedecker, S.; Teter, M.; Hutter, J.
- Physical Review B, Vol. 54, Issue 3
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
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
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
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
The Grotthuss mechanism
journal, October 1995
- Agmon, Noam
- Chemical Physics Letters, Vol. 244, Issue 5-6
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
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
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
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
Kinetics and Mechanism of Water Cluster Equilibria
journal, January 2014
- Weinhold, F.
- The Journal of Physical Chemistry B, Vol. 118, Issue 28
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
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
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
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
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
The radial distribution functions of water and ice from 220 to 673 K and at pressures up to 400 MPa
journal, August 2000
- Soper, A. K.
- Chemical Physics, Vol. 258, Issue 2-3
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
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
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
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
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
Tests of the empirical potential structure refinement method and a new method of application to neutron diffraction data on water
journal, September 2001
- Soper, A. K.
- Molecular Physics, Vol. 99, Issue 17
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
Multiscale reactive molecular dynamics
journal, December 2012
- Knight, Chris; Lindberg, Gerrick E.; Voth, Gregory A.
- The Journal of Chemical Physics, Vol. 137, Issue 22
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
Works referencing / citing this record:
Reactive molecular dynamics simulations of an excess proton in polyethylene glycol-water solutions
journal, December 2018
- McDonnell, Marshall T.; Keffer, David J.
- Molecular Simulation, Vol. 45, Issue 4-5
Correlated Dynamics in Aqueous Proton Diffusion
text, January 2018
- Fischer, Sean A.; Dunlap, Brett I.; Gunlycke, Daniel
- arXiv
A simple and effective solution to the constrained QM/MM simulations
journal, April 2018
- Takahashi, Hideaki; Kambe, Hiroyuki; Morita, Akihiro
- The Journal of Chemical Physics, Vol. 148, Issue 13
Hydrated excess protons and their local hydrogen bond transport network as measured by translational, librational, and vibrational frequencies
journal, June 2019
- Teschke, Omar; de Castro, Jose Roberto; Gomes, Wyllerson Evaristo
- The Journal of Chemical Physics, Vol. 150, Issue 23
Aqueous proton-selective conduction across two-dimensional graphyne
journal, March 2019
- Shi, Le; Xu, Ao; Pan, Ding
- Nature Communications, Vol. 10, Issue 1
Correlated dynamics in aqueous proton diffusion
journal, January 2018
- Fischer, Sean A.; Dunlap, Brett I.; Gunlycke, Daniel
- Chemical Science, Vol. 9, Issue 35
Calculation of solvation free energy utilizing a constrained QM/MM approach combined with a theory of solutions
journal, March 2019
- Takahashi, Hideaki; Kambe, Hiroyuki; Morita, Akihiro
- The Journal of Chemical Physics, Vol. 150, Issue 11
Hydroxide diffuses slower than hydronium in water because its solvated structure inhibits correlated proton transfer
journal, March 2018
- Chen, Mohan; Zheng, Lixin; Santra, Biswajit
- Nature Chemistry, Vol. 10, Issue 4
Entropic barriers in the kinetics of aqueous proton transfer
journal, July 2019
- Carpenter, William B.; Lewis, Nicholas H. C.; Fournier, Joseph A.
- The Journal of Chemical Physics, Vol. 151, Issue 3
Recent advances in quantum‐mechanical molecular dynamics simulations of proton transfer mechanism in various water‐based environments
journal, May 2019
- Sakti, Aditya W.; Nishimura, Yoshifumi; Nakai, Hiromi
- WIREs Computational Molecular Science, Vol. 10, Issue 1
Hydrated proton and hydroxide charge transfer at the liquid/vapor interface of water
journal, July 2015
- Soniat, Marielle; Kumar, Revati; Rick, Steven W.
- The Journal of Chemical Physics, Vol. 143, Issue 4
Ab Initio Molecular Dynamics Simulations of the Influence of Lithium Bromide Salt on the Deprotonation of Formic Acid in Aqueous Solution
journal, July 2019
- Daub, Christopher D.; Halonen, Lauri
- The Journal of Physical Chemistry B, Vol. 123, Issue 31
Tracking Aqueous Proton Transfer by Two-Dimensional Infrared Spectroscopy and ab Initio Molecular Dynamics Simulations
journal, May 2019
- Yuan, Rongfeng; Napoli, Joseph A.; Yan, Chang
- ACS Central Science, Vol. 5, Issue 7
Aqueous proton-selective conduction across two-dimensional graphyne
journal, March 2019
- Shi, Le; Xu, Ao; Pan, Ding
- Nature Communications, Vol. 10, Issue 1
Predicting the Ionic Product of Water
journal, August 2017
- Perlt, Eva; von Domaros, Michael; Kirchner, Barbara
- Scientific Reports, Vol. 7, Issue 1
Figures / Tables found in this record: