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Title: Decoding the spectroscopic features and time scales of aqueous proton defects

Abstract

Acid solutions demonstrate a variety of complex structural and dynamical features arising from the presence of multiple interacting reactive proton defects and counterions. Yet, disentangling the transient structural motifs of proton defects in the water hydrogen bond network and the mechanisms for their interconversion remains a formidable challenge. In this work, we use simulations treating the quantum nature of both the electrons and nuclei to show how the experimentally observed spectroscopic features and relaxation time scales can be elucidated using a physically transparent coordinate that encodes the overall asymmetry of the solvation environment of the proton defect. We demonstrate that this coordinate can be used both to discriminate the extremities of the features observed in the linear vibrational spectrum and to explain the molecular motions that give rise to the interconversion time scales observed in recent nonlinear experiments. This analysis provides a unified condensed-phase picture of the proton structure and dynamics that, at its extrema, encompasses proton sharing and spectroscopic features resembling the limiting Eigen [H3O(H2O)3]+ and Zundel [H(H2O)2]+ gas-phase structures, while also describing the rich variety of interconverting environments in the liquid phase.

Authors:
 [1]; ORCiD logo [1]; ORCiD logo [1]
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  1. Stanford Univ., CA (United States)
Publication Date:
Research Org.:
Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). National Energy Research Scientific Computing Center (NERSC); Univ. of California, Oakland, CA (United States)
Sponsoring Org.:
USDOE Office of Science (SC); National Science Foundation (NSF)
OSTI Identifier:
1543857
Grant/Contract Number:  
AC02-05CH11231
Resource Type:
Accepted Manuscript
Journal Name:
Journal of Chemical Physics
Additional Journal Information:
Journal Volume: 148; Journal Issue: 22; Journal ID: ISSN 0021-9606
Publisher:
American Institute of Physics (AIP)
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY

Citation Formats

Napoli, Joseph A., Marsalek, Ondrej, and Markland, Thomas E. Decoding the spectroscopic features and time scales of aqueous proton defects. United States: N. p., 2018. Web. doi:10.1063/1.5023704.
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Napoli, Joseph A., Marsalek, Ondrej, & Markland, Thomas E. Decoding the spectroscopic features and time scales of aqueous proton defects. United States. https://doi.org/10.1063/1.5023704
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Napoli, Joseph A., Marsalek, Ondrej, and Markland, Thomas E. Mon . "Decoding the spectroscopic features and time scales of aqueous proton defects". United States. https://doi.org/10.1063/1.5023704. https://www.osti.gov/servlets/purl/1543857.
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@article{osti_1543857,
title = {Decoding the spectroscopic features and time scales of aqueous proton defects},
author = {Napoli, Joseph A. and Marsalek, Ondrej and Markland, Thomas E.},
abstractNote = {Acid solutions demonstrate a variety of complex structural and dynamical features arising from the presence of multiple interacting reactive proton defects and counterions. Yet, disentangling the transient structural motifs of proton defects in the water hydrogen bond network and the mechanisms for their interconversion remains a formidable challenge. In this work, we use simulations treating the quantum nature of both the electrons and nuclei to show how the experimentally observed spectroscopic features and relaxation time scales can be elucidated using a physically transparent coordinate that encodes the overall asymmetry of the solvation environment of the proton defect. We demonstrate that this coordinate can be used both to discriminate the extremities of the features observed in the linear vibrational spectrum and to explain the molecular motions that give rise to the interconversion time scales observed in recent nonlinear experiments. This analysis provides a unified condensed-phase picture of the proton structure and dynamics that, at its extrema, encompasses proton sharing and spectroscopic features resembling the limiting Eigen [H3O(H2O)3]+ and Zundel [H(H2O)2]+ gas-phase structures, while also describing the rich variety of interconverting environments in the liquid phase.},
doi = {10.1063/1.5023704},
journal = {Journal of Chemical Physics},
number = 22,
volume = 148,
place = {United States},
year = {2018},
month = {4}
}
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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

An Efficient a Posteriori Treatment for Dispersion Interaction in Density-Functional-Based Tight Binding
journal, September 2005

  • Zhechkov, Lyuben; Heine, Thomas; Patchkovskii, Serguei
  • Journal of Chemical Theory and Computation, Vol. 1, Issue 5
  • DOI: 10.1021/ct050065y

Proton Defect Solvation and Dynamics in Aqueous Acid and Base
journal, October 2012

  • Kale, Seyit; Herzfeld, Judith
  • Angewandte Chemie International Edition, Vol. 51, Issue 44
  • DOI: 10.1002/anie.201203568

Hydrogen Bonding and OH-Stretch Spectroscopy in Water: Hexamer (Cage), Liquid Surface, Liquid, and Ice
journal, December 2012

  • Tainter, C. J.; Ni, Y.; Shi, L.
  • The Journal of Physical Chemistry Letters, Vol. 4, Issue 1
  • DOI: 10.1021/jz301780k

UFF, a full periodic table force field for molecular mechanics and molecular dynamics simulations
journal, December 1992

  • Rappe, A. K.; Casewit, C. J.; Colwell, K. S.
  • Journal of the American Chemical Society, Vol. 114, Issue 25, p. 10024-10035
  • DOI: 10.1021/ja00051a040

Ultrafast Raman-induced Kerr-effect of water: Single molecule versus collective motions
journal, September 2000

  • Winkler, Kathrin; Lindner, Jörg; Bürsing, Helge
  • The Journal of Chemical Physics, Vol. 113, Issue 11
  • DOI: 10.1063/1.1288690

DFTB+, a Sparse Matrix-Based Implementation of the DFTB Method †
journal, July 2007

  • Aradi, B.; Hourahine, B.; Frauenheim, Th.
  • The Journal of Physical Chemistry A, Vol. 111, Issue 26
  • DOI: 10.1021/jp070186p

IR spectral assignments for the hydrated excess proton in liquid water
journal, April 2017

  • Biswas, Rajib; Carpenter, William; Fournier, Joseph A.
  • The Journal of Chemical Physics, Vol. 146, Issue 15
  • DOI: 10.1063/1.4980121

Isolating the spectral signature of H 3 O + in the smallest droplet of dissociated HCl acid
journal, January 2015

  • Mancini, John S.; Bowman, Joel M.
  • Physical Chemistry Chemical Physics, Vol. 17, Issue 9
  • DOI: 10.1039/c4cp05685j

Quantum Dynamics and Spectroscopy of Ab Initio Liquid Water: The Interplay of Nuclear and Electronic Quantum Effects
journal, March 2017

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

Ultrafast 2D IR spectroscopy of the excess proton in liquid water
journal, October 2015

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

A thorough benchmark of density functional methods for general main group thermochemistry, kinetics, and noncovalent interactions
journal, January 2011

  • Goerigk, Lars; Grimme, Stefan
  • Physical Chemistry Chemical Physics, Vol. 13, Issue 14
  • DOI: 10.1039/c0cp02984j

Vibrational spectroscopy of HOD in liquid D2O. III. Spectral diffusion, and hydrogen-bonding and rotational dynamics
journal, January 2003

  • Lawrence, C. P.; Skinner, J. L.
  • The Journal of Chemical Physics, Vol. 118, Issue 1
  • DOI: 10.1063/1.1525802

The Raman OH stretching bands of liquid water
journal, November 2009

The Molecular Origin of the “Continuous” Infrared Absorption in Aqueous Solutions of Acids: A Computational Approach
journal, February 2006

  • Iftimie, Radu; Tuckerman, Mark E.
  • Angewandte Chemie International Edition, Vol. 45, Issue 7
  • DOI: 10.1002/anie.200502259

i-PI: A Python interface for ab initio path integral molecular dynamics simulations
journal, March 2014

  • Ceriotti, Michele; More, Joshua; Manolopoulos, David E.
  • Computer Physics Communications, Vol. 185, Issue 3
  • DOI: 10.1016/j.cpc.2013.10.027

Charge Transfer between Water Molecules As the Possible Origin of the Observed Charging at the Surface of Pure Water
journal, December 2011

  • Vácha, Robert; Marsalek, Ondrej; Willard, Adam P.
  • The Journal of Physical Chemistry Letters, Vol. 3, Issue 1
  • DOI: 10.1021/jz2014852

Orientational dynamics of water confined on a nanometer length scale in reverse micelles
journal, May 2005

  • Tan, Howe-Siang; Piletic, Ivan R.; Fayer, M. D.
  • The Journal of Chemical Physics, Vol. 122, Issue 17
  • DOI: 10.1063/1.1883605

Large-amplitude transfer motion of hydrated excess protons mapped by ultrafast 2D IR spectroscopy
journal, July 2017

  • Dahms, Fabian; Fingerhut, Benjamin P.; Nibbering, Erik T. J.
  • Science, Vol. 357, Issue 6350
  • DOI: 10.1126/science.aan5144

Chance and design—Proton transfer in water, channels and bioenergetic proteins
journal, August 2006

Reversible multiple time scale molecular dynamics
journal, August 1992

  • Tuckerman, M.; Berne, B. J.; Martyna, G. J.
  • The Journal of Chemical Physics, Vol. 97, Issue 3
  • DOI: 10.1063/1.463137

Solvated excess protons in water: quantum effects on the hydration structure
journal, February 2000

  • Marx, Dominik; Tuckerman, Mark E.; Parrinello, Michele
  • Journal of Physics: Condensed Matter, Vol. 12, Issue 8A
  • DOI: 10.1088/0953-8984/12/8a/317

An efficient orbital transformation method for electronic structure calculations
journal, March 2003

  • VandeVondele, Joost; Hutter, Jürg
  • The Journal of Chemical Physics, Vol. 118, Issue 10
  • DOI: 10.1063/1.1543154

Parametrization and Benchmark of DFTB3 for Organic Molecules
journal, November 2012

  • Gaus, Michael; Goez, Albrecht; Elstner, Marcus
  • Journal of Chemical Theory and Computation, Vol. 9, Issue 1
  • DOI: 10.1021/ct300849w

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

Decomposition of the Experimental Raman and Infrared Spectra of Acidic Water into Proton, Special Pair, and Counterion Contributions
journal, October 2017

  • Daly, Clyde A.; Streacker, Louis M.; Sun, Yuchen
  • The Journal of Physical Chemistry Letters, Vol. 8, Issue 21
  • DOI: 10.1021/acs.jpclett.7b02435

Ring-Polymer Molecular Dynamics: Quantum Effects in Chemical Dynamics from Classical Trajectories in an Extended Phase Space
journal, April 2013

Tuning the intermolecular proton bond in the H5<mml:math altimg="si1.gif" overflow="scroll" xmlns:xocs="http://www.elsevier.com/xml/xocs/dtd" xmlns:xs="http://www.w3.org/2001/XMLSchema" xmlns:xsi="http://www.w3.org/2001/XMLSchema-instance" xmlns="http://www.elsevier.com/xml/ja/dtd" xmlns:ja="http://www.elsevier.com/xml/ja/dtd" xmlns:mml="http://www.w3.org/1998/Math/MathML" xmlns:tb="http://www.elsevier.com/xml/common/table/dtd" xmlns:sb="http://www.elsevier.com/xml/common/struct-bib/dtd" xmlns:ce="http://www.elsevier.com/xml/common/dtd" xmlns:xlink="http://www.w3.org/1999/xlink" xmlns:cals="http://www.elsevier.com/xml/common/cals/dtd"><mml:mrow><mml:msubsup><mml:mrow><mml:mtext>O</mml:mtext></mml:mrow><mml:mrow><mml:mn>2</mml:mn></mml:mrow><mml:mrow><mml:mo>+</mml:mo></mml:mrow></mml:msubsup></mml:mrow></mml:math> ‘Zundel ion’ scaffold
journal, June 2011

A statistical mechanical theory of proton transport kinetics in hydrogen-bonded networks based on population correlation functions with applications to acids and bases
journal, September 2010

  • Tuckerman, Mark E.; Chandra, Amalendu; Marx, Dominik
  • The Journal of Chemical Physics, Vol. 133, Issue 12
  • DOI: 10.1063/1.3474625

Proton Conductivity:  Materials and Applications
journal, January 1996

  • Kreuer, Klaus-Dieter
  • Chemistry of Materials, Vol. 8, Issue 3
  • DOI: 10.1021/cm950192a

A hybrid Gaussian and plane wave density functional scheme
journal, October 1997

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

Spectral Signatures of Hydrated Proton Vibrations in Water Clusters
journal, June 2005

An efficient ring polymer contraction scheme for imaginary time path integral simulations
journal, July 2008

  • Markland, Thomas E.; Manolopoulos, David E.
  • The Journal of Chemical Physics, Vol. 129, Issue 2
  • DOI: 10.1063/1.2953308

Predissociation spectroscopy of the argon-solvated H5O2+ “zundel” cation in the 1000–1900 cm −1 region
journal, December 2004

  • Headrick, Jeffrey M.; Bopp, Joseph C.; Johnson, Mark A.
  • The Journal of Chemical Physics, Vol. 121, Issue 23
  • DOI: 10.1063/1.1834566

Persistent Ion Pairing in Aqueous Hydrochloric Acid
journal, June 2014

  • Baer, Marcel D.; Fulton, John L.; Balasubramanian, Mahalingam
  • The Journal of Physical Chemistry B, Vol. 118, Issue 26
  • DOI: 10.1021/jp501091h

Voltage-Gated Proton Channels and Other Proton Transfer Pathways
journal, April 2003

Robust Periodic Hartree−Fock Exchange for Large-Scale Simulations Using Gaussian Basis Sets
journal, October 2009

  • Guidon, Manuel; Hutter, Jürg; VandeVondele, Joost
  • Journal of Chemical Theory and Computation, Vol. 5, Issue 11
  • DOI: 10.1021/ct900494g

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

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

Molecular modeling and assignment of IR spectra of the hydrated excess proton in isotopically dilute water
journal, October 2016

  • Biswas, Rajib; Carpenter, William; Voth, Gregory A.
  • The Journal of Chemical Physics, Vol. 145, Issue 15
  • DOI: 10.1063/1.4964723

Parameterization of Halogens for the Density-Functional Tight-Binding Description of Halide Hydration
journal, July 2013

  • Jahangiri, Soran; Dolgonos, Grygoriy; Frauenheim, Thomas
  • Journal of Chemical Theory and Computation, Vol. 9, Issue 8
  • DOI: 10.1021/ct300919h

The vibrational spectrum of the hydrated proton: Comparison of experiment, simulation, and normal mode analysis
journal, January 2002

  • Kim, Jeongho; Schmitt, Udo W.; Gruetzmacher, Julie A.
  • The Journal of Chemical Physics, Vol. 116, Issue 2
  • DOI: 10.1063/1.1423327

Gas-Phase Infrared Spectrum of the Protonated Water Dimer
journal, February 2003

Infrared Spectra of HCl(H 2 O) n Clusters from Semiempirical Born–Oppenheimer Molecular Dynamics Simulations
journal, November 2014

  • Lin, Wei; Paesani, Francesco
  • The Journal of Physical Chemistry A, Vol. 119, Issue 19
  • DOI: 10.1021/jp509791n

Comment on “Generalized Gradient Approximation Made Simple”
journal, January 1998

Ultrafast Vibrational and Structural Dynamics of the Proton in Liquid Water
journal, April 2006

The Hydrated Excess Proton in the Zundel Cation H 5 O 2 + : The Role of Ultrafast Solvent Fluctuations
journal, July 2016

  • Dahms, Fabian; Costard, Rene; Pines, Ehud
  • Angewandte Chemie International Edition, Vol. 55, Issue 36
  • DOI: 10.1002/anie.201602523

The effect of cooperative hydrogen bonding on the OH stretching-band shift for water clusters studied by matrix-isolation infrared spectroscopy and density functional theory
journal, January 2005

  • Ohno, Keiichi; Okimura, Mari; Akai, Nobuyuki
  • Physical Chemistry Chemical Physics, Vol. 7, Issue 16
  • DOI: 10.1039/b506641g

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

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

Vibrational Analysis of the H 5 O 2 + Infrared Spectrum Using Molecular and Driven Molecular Dynamics †
journal, March 2006

  • Kaledin, Martina; Kaledin, Alexey L.; Bowman, Joel M.
  • The Journal of Physical Chemistry A, Vol. 110, Issue 9
  • DOI: 10.1021/jp054374w

The Interplay of Structure and Dynamics in the Raman Spectrum of Liquid Water over the Full Frequency and Temperature Range
journal, February 2018

  • Morawietz, Tobias; Marsalek, Ondrej; Pattenaude, Shannon R.
  • The Journal of Physical Chemistry Letters, Vol. 9, Issue 4
  • DOI: 10.1021/acs.jpclett.8b00133

Quantum statistics and classical mechanics: Real time correlation functions from ring polymer molecular dynamics
journal, August 2004

  • Craig, Ian R.; Manolopoulos, David E.
  • The Journal of Chemical Physics, Vol. 121, Issue 8
  • DOI: 10.1063/1.1777575

Quantum Chemistry on Graphical Processing Units. 3. Analytical Energy Gradients, Geometry Optimization, and First Principles Molecular Dynamics
journal, August 2009

  • Ufimtsev, Ivan S.; Martinez, Todd J.
  • Journal of Chemical Theory and Computation, Vol. 5, Issue 10
  • DOI: 10.1021/ct9003004

Polarizable Atomic Multipole-Based AMOEBA Force Field for Proteins
journal, August 2013

  • Shi, Yue; Xia, Zhen; Zhang, Jiajing
  • Journal of Chemical Theory and Computation, Vol. 9, Issue 9
  • DOI: 10.1021/ct4003702

Protons and Hydroxide Ions in Aqueous Systems
journal, April 2016

Generalized Gradient Approximation Made Simple
journal, October 1996

  • Perdew, John P.; Burke, Kieron; Ernzerhof, Matthias
  • Physical Review Letters, Vol. 77, Issue 18, p. 3865-3868
  • DOI: 10.1103/physrevlett.77.3865

Toward reliable density functional methods without adjustable parameters: The PBE0 model
journal, April 1999

  • Adamo, Carlo; Barone, Vincenzo
  • The Journal of Chemical Physics, Vol. 110, Issue 13
  • DOI: 10.1063/1.478522

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

Efficient and Accurate Car-Parrinello-like Approach to Born-Oppenheimer Molecular Dynamics
journal, February 2007

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

Efficient stochastic thermostatting of path integral molecular dynamics
journal, September 2010

  • Ceriotti, Michele; Parrinello, Michele; Markland, Thomas E.
  • The Journal of Chemical Physics, Vol. 133, Issue 12
  • DOI: 10.1063/1.3489925

DFTB3: Extension of the Self-Consistent-Charge Density-Functional Tight-Binding Method (SCC-DFTB)
journal, March 2011

  • Gaus, Michael; Cui, Qiang; Elstner, Marcus
  • Journal of Chemical Theory and Computation, Vol. 7, Issue 4
  • DOI: 10.1021/ct100684s

Ab initio molecular dynamics with nuclear quantum effects at classical cost: Ring polymer contraction for density functional theory
journal, February 2016

  • Marsalek, Ondrej; Markland, Thomas E.
  • The Journal of Chemical Physics, Vol. 144, Issue 5
  • DOI: 10.1063/1.4941093

How to remove the spurious resonances from ring polymer molecular dynamics
journal, June 2014

  • Rossi, Mariana; Ceriotti, Michele; Manolopoulos, David E.
  • The Journal of Chemical Physics, Vol. 140, Issue 23
  • DOI: 10.1063/1.4883861

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

Infrared Spectrum of the Hydrated Proton in Water
journal, December 2010

  • Xu, Jianqing; Zhang, Yong; Voth, Gregory A.
  • The Journal of Physical Chemistry Letters, Vol. 2, Issue 2
  • DOI: 10.1021/jz101536b

On the orientational relaxation of HDO in liquid water
journal, September 2005

  • Rezus, Y. L. A.; Bakker, H. J.
  • The Journal of Chemical Physics, Vol. 123, Issue 11
  • DOI: 10.1063/1.2009729

Connecting Solvation Shell Structure to Proton Transport Kinetics in Hydrogen–Bonded Networks via Population Correlation Functions
journal, October 2007

Hidden role of intermolecular proton transfer in the anomalously diffuse vibrational spectrum of a trapped hydronium ion
journal, May 2017

  • Craig, Stephanie M.; Menges, Fabian S.; Duong, Chinh H.
  • Proceedings of the National Academy of Sciences, Vol. 114, Issue 24
  • DOI: 10.1073/pnas.1705089114

Time-reversible always stable predictor-corrector method for molecular dynamics of polarizable molecules
journal, January 2003

  • Kolafa, Ji?�
  • Journal of Computational Chemistry, Vol. 25, Issue 3
  • DOI: 10.1002/jcc.10385

cp2k: atomistic simulations of condensed matter systems
journal, June 2013

  • Hutter, Jürg; Iannuzzi, Marcella; Schiffmann, Florian
  • Wiley Interdisciplinary Reviews: Computational Molecular Science, Vol. 4, Issue 1
  • DOI: 10.1002/wcms.1159

A refined ring polymer contraction scheme for systems with electrostatic interactions
journal, October 2008

Separable dual-space Gaussian pseudopotentials
journal, July 1996

Review of the proton exchange membranes for fuel cell applications
journal, September 2010

  • Peighambardoust, S. J.; Rowshanzamir, S.; Amjadi, M.
  • International Journal of Hydrogen Energy, Vol. 35, Issue 17
  • DOI: 10.1016/j.ijhydene.2010.05.017

The Molecular Origin of the “Continuous” Infrared Absorption in Aqueous Solutions of Acids: A Computational Approach
journal, February 2006

Proton Defect Solvation and Dynamics in Aqueous Acid and Base
journal, October 2012

The Hydrated Excess Proton in the Zundel Cation H 5 O 2 + : The Role of Ultrafast Solvent Fluctuations
journal, July 2016

Ab initio phase diagram and nucleation of gallium
journal, May 2020

Auxiliary density matrix methods for Hartree-Fock exchange calculations
text, January 2010

  • Guidon, M.; Hutter, J.; VandeVondele, J.
  • American Chemical Society
  • DOI: 10.5167/uzh-36024

CP2K: Atomistic simulations of condensed matter systems
text, January 2014

  • Hutter, Juerg; Iannuzzi, Marcella; Schiffmann, Florian
  • Wiley-Blackwell Publishing, Inc.
  • DOI: 10.5167/uzh-89998

An efficient orbital transformation method for electronic structure calculations
text, January 2003

  • VandeVondle, J.; Hutter, J.
  • American Institute of Physics
  • DOI: 10.5167/uzh-3190
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