skip to main content
DOE PAGES title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Ab initio simulations of liquid electrolytes for energy conversion and storage

Abstract

Understanding physicochemical properties of liquid electrolytes is essential for predicting and optimizing device performance for a wide variety of emerging energy technologies, including photoelectrochemical water splitting, supercapacitors, and batteries. We review recent progress and open challenges in predicting structural, dynamical, and electronic properties of the liquids using first-principles approaches. We briefly summarize the basic concepts of first-principles molecular dynamics (FPMD), and we discuss how FPMD methods have enriched our understanding of a number of liquids, including aqueous solutions, organic electrolytes and ionic liquids. We also discuss technical challenges in extending FPMD simulations to the study of liquid electrolytes in more complex environments, including the interface between electrolytes and electrodes, which is a key component in many energy storage and conversion systems.

Authors:
ORCiD logo [1]
  1. Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States). Quantum Simulations Group. Physical and Life Sciences Directorate
Publication Date:
Research Org.:
Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)
Sponsoring Org.:
USDOE Office of Energy Efficiency and Renewable Energy (EERE), Fuel Cell Technologies Office (EE-3F); USDOE Office of Science (SC), Advanced Scientific Computing Research (ASCR) (SC-21); USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
OSTI Identifier:
1512624
Alternate Identifier(s):
OSTI ID: 1479569
Report Number(s):
LLNL-JRNL-754188
Journal ID: ISSN 0020-7608; 940752
Grant/Contract Number:  
AC52-07NA27344
Resource Type:
Accepted Manuscript
Journal Name:
International Journal of Quantum Chemistry
Additional Journal Information:
Journal Volume: 119; Journal Issue: 1; Journal ID: ISSN 0020-7608
Publisher:
Wiley
Country of Publication:
United States
Language:
English
Subject:
25 ENERGY STORAGE; energy conversion and storage; first-principles simulations; liquid electrolytes

Citation Formats

Pham, Tuan Anh. Ab initio simulations of liquid electrolytes for energy conversion and storage. United States: N. p., 2018. Web. doi:10.1002/qua.25795.
Pham, Tuan Anh. Ab initio simulations of liquid electrolytes for energy conversion and storage. United States. doi:10.1002/qua.25795.
Pham, Tuan Anh. Wed . "Ab initio simulations of liquid electrolytes for energy conversion and storage". United States. doi:10.1002/qua.25795. https://www.osti.gov/servlets/purl/1512624.
@article{osti_1512624,
title = {Ab initio simulations of liquid electrolytes for energy conversion and storage},
author = {Pham, Tuan Anh},
abstractNote = {Understanding physicochemical properties of liquid electrolytes is essential for predicting and optimizing device performance for a wide variety of emerging energy technologies, including photoelectrochemical water splitting, supercapacitors, and batteries. We review recent progress and open challenges in predicting structural, dynamical, and electronic properties of the liquids using first-principles approaches. We briefly summarize the basic concepts of first-principles molecular dynamics (FPMD), and we discuss how FPMD methods have enriched our understanding of a number of liquids, including aqueous solutions, organic electrolytes and ionic liquids. We also discuss technical challenges in extending FPMD simulations to the study of liquid electrolytes in more complex environments, including the interface between electrolytes and electrodes, which is a key component in many energy storage and conversion systems.},
doi = {10.1002/qua.25795},
journal = {International Journal of Quantum Chemistry},
number = 1,
volume = 119,
place = {United States},
year = {2018},
month = {10}
}

Journal Article:
Free Publicly Available Full Text
Publisher's Version of Record

Citation Metrics:
Cited by: 3 works
Citation information provided by
Web of Science

Figures / Tables:

FIGURE 1 FIGURE 1: Oxygen-oxygen and oxygen-hydrogen radial distribution functions of liquid water as computed using a dielectric-dependent hybrid (DDH) functional at 311 K, the PBE functional at 400 K, and the SCAN functional at 330 K. The experimental O-O radial distribution function, shown by the solid gray shaded area, is frommore » Skinner et al. and the O-H distribution function for light water is from Soper et al. Reprinted with permission from Gaiduk et al., copyright 2018 American Chemical Society.« less

Save / Share:

Works referenced in this record:

Ionic-liquid materials for the electrochemical challenges of the future
journal, July 2009

  • Armand, Michel; Endres, Frank; MacFarlane, Douglas R.
  • Nature Materials, Vol. 8, Issue 8, p. 621-629
  • DOI: 10.1038/nmat2448

Hybrid MPI-OpenMP Parallelism in the ONETEP Linear-Scaling Electronic Structure Code: Application to the Delamination of Cellulose Nanofibrils
journal, October 2014

  • Wilkinson, Karl A.; Hine, Nicholas D. M.; Skylaris, Chris-Kriton
  • Journal of Chemical Theory and Computation, Vol. 10, Issue 11
  • DOI: 10.1021/ct500686r

Real-Time Measurement of the Vertical Binding Energy during the Birth of a Solvated Electron
journal, January 2015

  • Stähler, Julia; Deinert, Jan-Christoph; Wegkamp, Daniel
  • Journal of the American Chemical Society, Vol. 137, Issue 10
  • DOI: 10.1021/ja511571y

Review—Superconcentrated Electrolytes for Lithium Batteries
journal, January 2015

  • Yamada, Yuki; Yamada, Atsuo
  • Journal of The Electrochemical Society, Vol. 162, Issue 14
  • DOI: 10.1149/2.0041514jes

Fast Mass Transport Through Sub-2-Nanometer Carbon Nanotubes
journal, May 2006


Advances and challenges of sodium ion batteries as post lithium ion batteries
journal, January 2015


The present state of affairs with Hofmeister effects
journal, August 2004

  • Kunz, W.; Lo Nostro, P.; Ninham, B. W.
  • Current Opinion in Colloid & Interface Science, Vol. 9, Issue 1-2
  • DOI: 10.1016/j.cocis.2004.05.004

Refined Method for Predicting Electrochemical Windows of Ionic Liquids and Experimental Validation Studies
journal, May 2014

  • Zhang, Yong; Shi, Chaojun; Brennecke, Joan F.
  • The Journal of Physical Chemistry B, Vol. 118, Issue 23
  • DOI: 10.1021/jp5034257

Photoelectron emission spectroscopy of aqueous solutions
journal, February 1982


Role of Dynamically Frustrated Bond Disorder in a Li + Superionic Solid Electrolyte
journal, October 2016


X-Ray Absorption Spectra of Water from First Principles Calculations
journal, May 2006


First-Principles Theory of Quasiparticles: Calculation of Band Gaps in Semiconductors and Insulators
journal, September 1985


Aqueous solutions: state of the art in ab initio molecular dynamics
journal, March 2014

  • Hassanali, Ali A.; Cuny, Jérôme; Verdolino, Vincenzo
  • Philosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences, Vol. 372, Issue 2011
  • DOI: 10.1098/rsta.2012.0482

Correlating Li + Solvation Sheath Structure with Interphasial Chemistry on Graphite
journal, December 2012

  • von Wald Cresce, Arthur; Borodin, Oleg; Xu, Kang
  • The Journal of Physical Chemistry C, Vol. 116, Issue 50
  • DOI: 10.1021/jp303610t

"Water-in-salt" electrolyte enables high-voltage aqueous lithium-ion chemistries
journal, November 2015


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

Spectroscopic Measurements of Ionic Association in Solutions of LiPF 6
journal, August 2005

  • Burba, Christopher M.; Frech, Roger
  • The Journal of Physical Chemistry B, Vol. 109, Issue 31
  • DOI: 10.1021/jp058045f

Ion exclusion by sub-2-nm carbon nanotube pores
journal, June 2008

  • Fornasiero, F.; Park, H. G.; Holt, J. K.
  • Proceedings of the National Academy of Sciences, Vol. 105, Issue 45
  • DOI: 10.1073/pnas.0710437105

Energy applications of ionic liquids
journal, January 2014

  • MacFarlane, Douglas R.; Tachikawa, Naoki; Forsyth, Maria
  • Energy Environ. Sci., Vol. 7, Issue 1
  • DOI: 10.1039/C3EE42099J

Studies of Lithium Intercalation into Carbons Using Nonaqueous Electrochemical Cells
journal, January 1990

  • Fong, Rosamaría
  • Journal of The Electrochemical Society, Vol. 137, Issue 7
  • DOI: 10.1149/1.2086855

Ab initio molecular dynamics simulations of the initial stages of solid–electrolyte interphase formation on lithium ion battery graphitic anodes
journal, January 2010

  • Leung, Kevin; Budzien, Joanne L.
  • Physical Chemistry Chemical Physics, Vol. 12, Issue 25
  • DOI: 10.1039/b925853a

A review of the features and analyses of the solid electrolyte interphase in Li-ion batteries
journal, September 2010


Anomalous Increase in Carbon Capacitance at Pore Sizes Less Than 1 Nanometer
journal, September 2006


The ionization potential of aqueous hydroxide computed using many-body perturbation theory
journal, July 2014

  • Opalka, Daniel; Pham, Tuan Anh; Sprik, Michiel
  • The Journal of Chemical Physics, Vol. 141, Issue 3
  • DOI: 10.1063/1.4887259

Probing the Structure of Salt Water under Confinement with First-Principles Molecular Dynamics and Theoretical X-ray Absorption Spectroscopy
journal, September 2012

  • Kulik, Heather J.; Schwegler, Eric; Galli, Giulia
  • The Journal of Physical Chemistry Letters, Vol. 3, Issue 18
  • DOI: 10.1021/jz300932p

The individual and collective effects of exact exchange and dispersion interactions on the ab initio structure of liquid water
journal, August 2014

  • DiStasio, Robert A.; Santra, Biswajit; Li, Zhaofeng
  • The Journal of Chemical Physics, Vol. 141, Issue 8
  • DOI: 10.1063/1.4893377

The elusive silica/water interface: isolated silanols under water as revealed by vibrational sum frequency spectroscopy
journal, January 2017

  • Dalstein, Laetitia; Potapova, Elizaveta; Tyrode, Eric
  • Physical Chemistry Chemical Physics, Vol. 19, Issue 16
  • DOI: 10.1039/C7CP01507K

Redox Potentials and Acidity Constants from Density Functional Theory Based Molecular Dynamics
journal, October 2014

  • Cheng, Jun; Liu, Xiandong; VandeVondele, Joost
  • Accounts of Chemical Research, Vol. 47, Issue 12
  • DOI: 10.1021/ar500268y

Interfacing electrolytes with electrodes in Li ion batteries
journal, January 2011

  • Xu, Kang; von Cresce, Arthur
  • Journal of Materials Chemistry, Vol. 21, Issue 27
  • DOI: 10.1039/c0jm04309e

Computational investigation of structural and electronic properties of aqueous interfaces of GaN, ZnO, and a GaN/ZnO alloy
journal, January 2014

  • Kharche, Neerav; Hybertsen, Mark S.; Muckerman, James T.
  • Phys. Chem. Chem. Phys., Vol. 16, Issue 24
  • DOI: 10.1039/C4CP00486H

First-principles calculations for point defects in solids
journal, March 2014

  • Freysoldt, Christoph; Grabowski, Blazej; Hickel, Tilmann
  • Reviews of Modern Physics, Vol. 86, Issue 1
  • DOI: 10.1103/RevModPhys.86.253

Solvation Structure of Li + in Concentrated LiPF 6 −Propylene Carbonate Solutions
journal, June 2007

  • Kameda, Yasuo; Umebayashi, Yasuhiro; Takeuchi, Munetaka
  • The Journal of Physical Chemistry B, Vol. 111, Issue 22
  • DOI: 10.1021/jp072597b

Exploring the free energy surface using ab initio molecular dynamics
journal, April 2016

  • Samanta, Amit; Morales, Miguel A.; Schwegler, Eric
  • The Journal of Chemical Physics, Vol. 144, Issue 16
  • DOI: 10.1063/1.4945653

Nonempirical range-separated hybrid functionals for solids and molecules
journal, June 2016


Structural and Vibrational Properties of Liquid Water from van der Waals Density Functionals
journal, August 2011

  • Zhang, Cui; Wu, Jun; Galli, Giulia
  • Journal of Chemical Theory and Computation, Vol. 7, Issue 10
  • DOI: 10.1021/ct200329e

Surface Chemistry of GaP(001) and InP(001) in Contact with Water
journal, December 2013

  • Wood, Brandon C.; Schwegler, Eric; Choi, Woon Ih
  • The Journal of Physical Chemistry C, Vol. 118, Issue 2
  • DOI: 10.1021/jp4098843

First-Principles, Physically Motivated Force Field for the Ionic Liquid [BMIM][BF 4 ]
journal, July 2014

  • Choi, Eunsong; McDaniel, Jesse G.; Schmidt, J. R.
  • The Journal of Physical Chemistry Letters, Vol. 5, Issue 15
  • DOI: 10.1021/jz5010945

Sodium-Ion Batteries
journal, May 2012

  • Slater, Michael D.; Kim, Donghan; Lee, Eungje
  • Advanced Functional Materials, Vol. 23, Issue 8, p. 947-958
  • DOI: 10.1002/adfm.201200691

Stabilizing Superionic-Conducting Structures via Mixed-Anion Solid Solutions of Monocarba- closo -borate Salts
journal, September 2016


Theoretical approaches to x-ray absorption fine structure
journal, July 2000


Structural Characterization of the 1-Butyl-3-methylimidazolium Chloride Ion Pair Using ab Initio Methods
journal, February 2006

  • Hunt, Patricia A.; Gould, Ian R.
  • The Journal of Physical Chemistry A, Vol. 110, Issue 6
  • DOI: 10.1021/jp0547865

Perspective on density functional theory
journal, April 2012

  • Burke, Kieron
  • The Journal of Chemical Physics, Vol. 136, Issue 15
  • DOI: 10.1063/1.4704546

Development of a “First-Principles” Water Potential with Flexible Monomers. III. Liquid Phase Properties
journal, July 2014

  • Medders, Gregory R.; Babin, Volodymyr; Paesani, Francesco
  • Journal of Chemical Theory and Computation, Vol. 10, Issue 8
  • DOI: 10.1021/ct5004115

Large Scale GW Calculations
journal, May 2015

  • Govoni, Marco; Galli, Giulia
  • Journal of Chemical Theory and Computation, Vol. 11, Issue 6
  • DOI: 10.1021/ct500958p

Modeling Electrochemical Decomposition of Fluoroethylene Carbonate on Silicon Anode Surfaces in Lithium Ion Batteries
journal, December 2013

  • Leung, Kevin; Rempe, Susan B.; Foster, Michael E.
  • Journal of The Electrochemical Society, Vol. 161, Issue 3
  • DOI: 10.1149/2.092401jes

Alumina(0001)/Water Interface: Structural Properties and Infrared Spectra from First-Principles Molecular Dynamics Simulations
journal, April 2014

  • Huang, Patrick; Pham, Tuan Anh; Galli, Giulia
  • The Journal of Physical Chemistry C, Vol. 118, Issue 17
  • DOI: 10.1021/jp4123002

Modeling Insight into Battery Electrolyte Electrochemical Stability and Interfacial Structure
journal, November 2017


Effect of Ions on H-Bond Structure and Dynamics at the Quartz(101)–Water Interface
journal, October 2016


Role of Charge Transfer in Water Diffusivity in Aqueous Ionic Solutions
journal, July 2014

  • Yao, Yi; Kanai, Yosuke; Berkowitz, Max L.
  • The Journal of Physical Chemistry Letters, Vol. 5, Issue 15
  • DOI: 10.1021/jz501238v

Electrode–Electrolyte Interface in Li-Ion Batteries: Current Understanding and New Insights
journal, October 2015

  • Gauthier, Magali; Carney, Thomas J.; Grimaud, Alexis
  • The Journal of Physical Chemistry Letters, Vol. 6, Issue 22
  • DOI: 10.1021/acs.jpclett.5b01727

Understanding Ionic Conductivity Trends in Polyborane Solid Electrolytes from Ab Initio Molecular Dynamics
journal, December 2016


Development of a “First Principles” Water Potential with Flexible Monomers: Dimer Potential Energy Surface, VRT Spectrum, and Second Virial Coefficient
journal, November 2013

  • Babin, Volodymyr; Leforestier, Claude; Paesani, Francesco
  • Journal of Chemical Theory and Computation, Vol. 9, Issue 12
  • DOI: 10.1021/ct400863t

Sodium and sodium-ion energy storage batteries
journal, August 2012

  • Ellis, Brian L.; Nazar, Linda F.
  • Current Opinion in Solid State and Materials Science, Vol. 16, Issue 4, p. 168-177
  • DOI: 10.1016/j.cossms.2012.04.002

Unusual Stability of Acetonitrile-Based Superconcentrated Electrolytes for Fast-Charging Lithium-Ion Batteries
journal, March 2014

  • Yamada, Yuki; Furukawa, Keizo; Sodeyama, Keitaro
  • Journal of the American Chemical Society, Vol. 136, Issue 13, p. 5039-5046
  • DOI: 10.1021/ja412807w

Interfacial band-edge energetics for solar fuels production
journal, January 2015

  • Smith, Wilson A.; Sharp, Ian D.; Strandwitz, Nicholas C.
  • Energy & Environmental Science, Vol. 8, Issue 10
  • DOI: 10.1039/C5EE01822F

Solid–Electrolyte Interphase Formation and Electrolyte Reduction at Li-Ion Battery Graphite Anodes: Insights from First-Principles Molecular Dynamics
journal, November 2012

  • Ganesh, P.; Kent, P. R. C.; Jiang, De-en
  • The Journal of Physical Chemistry C, Vol. 116, Issue 46
  • DOI: 10.1021/jp3086304

Interfacial Effects on the Band Edges of Functionalized Si Surfaces in Liquid Water
journal, November 2014

  • Pham, Tuan Anh; Lee, Donghwa; Schwegler, Eric
  • Journal of the American Chemical Society, Vol. 136, Issue 49
  • DOI: 10.1021/ja5079865

Solar Water Splitting Cells
journal, November 2010

  • Walter, Michael G.; Warren, Emily L.; McKone, James R.
  • Chemical Reviews, Vol. 110, Issue 11, p. 6446-6473
  • DOI: 10.1021/cr1002326

Competitive pi interactions and hydrogen bonding within imidazolium ionic liquids
journal, January 2014

  • Matthews, Richard P.; Welton, Tom; Hunt, Patricia A.
  • Physical Chemistry Chemical Physics, Vol. 16, Issue 7
  • DOI: 10.1039/c3cp54672a

Alignment of Redox Levels at Semiconductor–Water Interfaces
journal, December 2017


Electrochemical Windows of Room-Temperature Ionic Liquids from Molecular Dynamics and Density Functional Theory Calculations
journal, June 2011

  • Ong, Shyue Ping; Andreussi, Oliviero; Wu, Yabi
  • Chemistry of Materials, Vol. 23, Issue 11
  • DOI: 10.1021/cm200679y

Development of a “First Principles” Water Potential with Flexible Monomers. II: Trimer Potential Energy Surface, Third Virial Coefficient, and Small Clusters
journal, March 2014

  • Babin, Volodymyr; Medders, Gregory R.; Paesani, Francesco
  • Journal of Chemical Theory and Computation, Vol. 10, Issue 4
  • DOI: 10.1021/ct500079y

Li + -solvation/desolvation dictates interphasial processes on graphitic anode in Li ion cells
journal, August 2012

  • Xu, Kang; von Wald Cresce, Arthur
  • Journal of Materials Research, Vol. 27, Issue 18
  • DOI: 10.1557/jmr.2012.104

Relation between the Ion Size and Pore Size for an Electric Double-Layer Capacitor
journal, March 2008

  • Largeot, Celine; Portet, Cristelle; Chmiola, John
  • Journal of the American Chemical Society, Vol. 130, Issue 9
  • DOI: 10.1021/ja7106178

Are There Stable Ion-Pairs in Room-Temperature Ionic Liquids? Molecular Dynamics Simulations of 1- n -Butyl-3-methylimidazolium Hexafluorophosphate
journal, November 2009

  • Zhao, Wei; Leroy, Frédéric; Heggen, Berit
  • Journal of the American Chemical Society, Vol. 131, Issue 43
  • DOI: 10.1021/ja906337p

Vibrational Sum Frequency Generation Spectroscopy of the Water Liquid–Vapor Interface from Density Functional Theory-Based Molecular Dynamics Simulations
journal, December 2012

  • Sulpizi, Marialore; Salanne, Mathieu; Sprik, Michiel
  • The Journal of Physical Chemistry Letters, Vol. 4, Issue 1
  • DOI: 10.1021/jz301858g

First-principles calculations of charged surfaces and interfaces: A plane-wave nonrepeated slab approach
journal, March 2006


Effect of Electrolytes on the Selectivity and Stability of n-type WO 3 Photoelectrodes for Use in Solar Water Oxidation
journal, March 2012

  • Hill, James C.; Choi, Kyoung-Shin
  • The Journal of Physical Chemistry C, Vol. 116, Issue 14
  • DOI: 10.1021/jp209909b

Band offsets and dielectric properties of the amorphous Si 3 N 4 /Si(100) interface: A first-principles study
journal, June 2013

  • Anh Pham, T.; Li, Tianshu; Nguyen, Huy-Viet
  • Applied Physics Letters, Vol. 102, Issue 24
  • DOI: 10.1063/1.4811481

Near-Shore Aggregation Mechanism of Electrolyte Decomposition Products to Explain Solid Electrolyte Interphase Formation
journal, January 2015

  • Ushirogata, Keisuke; Sodeyama, Keitaro; Futera, Zdenek
  • Journal of The Electrochemical Society, Vol. 162, Issue 14
  • DOI: 10.1149/2.0301514jes

Molecular simulation of ionic liquids: current status and future opportunities
journal, August 2009


Potassium Secondary Batteries
journal, October 2016

  • Eftekhari, Ali; Jian, Zelang; Ji, Xiulei
  • ACS Applied Materials & Interfaces, Vol. 9, Issue 5
  • DOI: 10.1021/acsami.6b07989

DGDFT: A massively parallel method for large scale density functional theory calculations
journal, September 2015

  • Hu, Wei; Lin, Lin; Yang, Chao
  • The Journal of Chemical Physics, Vol. 143, Issue 12
  • DOI: 10.1063/1.4931732

Higher-accuracy van der Waals density functional
journal, August 2010


On the electronic structure of liquid water: Facts and reflections
journal, October 1997


Full Valence Band Photoemission from Liquid Water Using EUV Synchrotron Radiation
journal, April 2004

  • Winter, B.; Weber, R.; Widdra, W.
  • The Journal of Physical Chemistry A, Vol. 108, Issue 14
  • DOI: 10.1021/jp030263q

Ab Initio Molecular Dynamics of Liquid 1,3-Dimethylimidazolium Chloride
journal, October 2005

  • Bühl, Michael; Chaumont, Alain; Schurhammer, Rachel
  • The Journal of Physical Chemistry B, Vol. 109, Issue 39
  • DOI: 10.1021/jp0518299

Integrating Ab Initio Simulations and X-ray Photoelectron Spectroscopy: Toward A Realistic Description of Oxidized Solid/Liquid Interfaces
journal, December 2017

  • Pham, Tuan Anh; Zhang, Xueqiang; Wood, Brandon C.
  • The Journal of Physical Chemistry Letters, Vol. 9, Issue 1
  • DOI: 10.1021/acs.jpclett.7b01382

Molecular Dynamics Study of Liquid Water
journal, October 1971

  • Rahman, Aneesur; Stillinger, Frank H.
  • The Journal of Chemical Physics, Vol. 55, Issue 7
  • DOI: 10.1063/1.1676585

Water Dissociation at the GaN(101̅0) Surface: Structure, Dynamics and Surface Acidity
journal, June 2012

  • Wang, Jue; Pedroza, Luana S.; Poissier, Adrien
  • The Journal of Physical Chemistry C, Vol. 116, Issue 27
  • DOI: 10.1021/jp302793s

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

Using cluster studies to approach the electronic structure of bulk water: Reassessing the vacuum level, conduction band edge, and band gap of water
journal, October 1997

  • Coe, James V.; Earhart, Alan D.; Cohen, Michael H.
  • The Journal of Chemical Physics, Vol. 107, Issue 16
  • DOI: 10.1063/1.474271

Electronic structure of aqueous solutions: Bridging the gap between theory and experiments
journal, June 2017


Hydrogen Bonding in 1-Butyl- and 1-Ethyl-3-methylimidazolium Chloride Ionic Liquids
journal, April 2012

  • Skarmoutsos, Ioannis; Dellis, Dimitris; Matthews, Richard P.
  • The Journal of Physical Chemistry B, Vol. 116, Issue 16
  • DOI: 10.1021/jp209485y

Equilibration and analysis of first-principles molecular dynamics simulations of water
journal, March 2018

  • Dawson, William; Gygi, François
  • The Journal of Chemical Physics, Vol. 148, Issue 12
  • DOI: 10.1063/1.5018116

The fate of carbon dioxide in water-rich fluids under extreme conditions
journal, October 2016


Chebyshev polynomial filtered subspace iteration in the discontinuous Galerkin method for large-scale electronic structure calculations
journal, October 2016

  • Banerjee, Amartya S.; Lin, Lin; Hu, Wei
  • The Journal of Chemical Physics, Vol. 145, Issue 15
  • DOI: 10.1063/1.4964861

Electrochemical Intercalation of Lithium Ion within Graphite from Propylene Carbonate Solutions
journal, January 2003

  • Jeong, Soon-Ki; Inaba, Minoru; Iriyama, Yasutoshi
  • Electrochemical and Solid-State Letters, Vol. 6, Issue 1
  • DOI: 10.1149/1.1526781

Structure and dynamics of aqueous solutions from PBE-based first-principles molecular dynamics simulations
journal, October 2016

  • Pham, Tuan Anh; Ogitsu, Tadashi; Lau, Edmond Y.
  • The Journal of Chemical Physics, Vol. 145, Issue 15
  • DOI: 10.1063/1.4964865

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

Photoelectrochemical cells
journal, November 2001


Multiscale Studies on Ionic Liquids
journal, February 2017


Photoelectron Spectra of Aqueous Solutions from First Principles
journal, May 2016

  • Gaiduk, Alex P.; Govoni, Marco; Seidel, Robert
  • Journal of the American Chemical Society, Vol. 138, Issue 22
  • DOI: 10.1021/jacs.6b00225

Screened hybrid density functionals applied to solids
journal, April 2006

  • Paier, J.; Marsman, M.; Hummer, K.
  • The Journal of Chemical Physics, Vol. 124, Issue 15
  • DOI: 10.1063/1.2187006

Exceptional Superionic Conductivity in Disordered Sodium Decahydro- closo -decaborate
journal, October 2014

  • Udovic, Terrence J.; Matsuo, Motoaki; Tang, Wan Si
  • Advanced Materials, Vol. 26, Issue 45
  • DOI: 10.1002/adma.201403157

Electronic Structure Modeling of Electrochemical Reactions at Electrode/Electrolyte Interfaces in Lithium Ion Batteries
journal, December 2012

  • Leung, Kevin
  • The Journal of Physical Chemistry C, Vol. 117, Issue 4
  • DOI: 10.1021/jp308929a

Aligning electronic energy levels at the TiO 2 / H 2 O interface
journal, August 2010


An ab initio approach to understanding the specific ion effect
journal, January 2013

  • Baer, Marcel D.; Mundy, Christopher J.
  • Faraday Discuss., Vol. 160
  • DOI: 10.1039/C2FD20113E

Materials for electrochemical capacitors
journal, November 2008

  • Simon, Patrice; Gogotsi, Yury
  • Nature Materials, Vol. 7, Issue 11
  • DOI: 10.1038/nmat2297

Predicting the voltage dependence of interfacial electrochemical processes at lithium-intercalated graphite edge planes
journal, January 2015

  • Leung, Kevin
  • Physical Chemistry Chemical Physics, Vol. 17, Issue 3
  • DOI: 10.1039/C4CP04494K

Salt Solutions in Carbon Nanotubes: The Role of Cation−π Interactions
journal, March 2016

  • Pham, Tuan Anh; Mortuza, S. M. Golam; Wood, Brandon C.
  • The Journal of Physical Chemistry C, Vol. 120, Issue 13
  • DOI: 10.1021/acs.jpcc.5b12245

Influence of Ions on Water Diffusion—A Neutron Scattering Study
journal, June 2013

  • Ben Ishai, Paul; Mamontov, Eugene; Nickels, Jonathan D.
  • The Journal of Physical Chemistry B, Vol. 117, Issue 25
  • DOI: 10.1021/jp4030415

Towards an assessment of the accuracy of density functional theory for first principles simulations of water. II
journal, September 2004

  • Schwegler, Eric; Grossman, Jeffrey C.; Gygi, François
  • The Journal of Chemical Physics, Vol. 121, Issue 11
  • DOI: 10.1063/1.1782074

First-Principles Simulations of Liquid Water Using a Dielectric-Dependent Hybrid Functional
journal, May 2018

  • Gaiduk, Alex P.; Gustafson, Jeffrey; Gygi, François
  • The Journal of Physical Chemistry Letters, Vol. 9, Issue 11
  • DOI: 10.1021/acs.jpclett.8b01017

The Solvation Structure of Lithium Ions in an Ether Based Electrolyte Solution from First-Principles Molecular Dynamics
journal, December 2016

  • Callsen, Martin; Sodeyama, Keitaro; Futera, Zdeněk
  • The Journal of Physical Chemistry B, Vol. 121, Issue 1
  • DOI: 10.1021/acs.jpcb.6b09203

Semilocal and hybrid meta-generalized gradient approximations based on the understanding of the kinetic-energy-density dependence
journal, January 2013

  • Sun, Jianwei; Haunschild, Robin; Xiao, Bing
  • The Journal of Chemical Physics, Vol. 138, Issue 4
  • DOI: 10.1063/1.4789414

Nonaqueous Liquid Electrolytes for Lithium-Based Rechargeable Batteries
journal, October 2004


Photoionization of aqueous indole: Conduction band edge and energy gap in liquid water
journal, November 1979


Quantum Chemical Methods for the Prediction of Energetic, Physical, and Spectroscopic Properties of Ionic Liquids
journal, January 2017

  • Izgorodina, Ekaterina I.; Seeger, Zoe L.; Scarborough, David L. A.
  • Chemical Reviews, Vol. 117, Issue 10
  • DOI: 10.1021/acs.chemrev.6b00528

Hydrogen-Bond Dynamics of Water at the Interface with InP/GaP(001) and the Implications for Photoelectrochemistry
journal, October 2013

  • Wood, Brandon C.; Schwegler, Eric; Choi, Woon Ih
  • Journal of the American Chemical Society, Vol. 135, Issue 42
  • DOI: 10.1021/ja403850s

Accurate first-principles structures and energies of diversely bonded systems from an efficient density functional
journal, June 2016

  • Sun, Jianwei; Remsing, Richard C.; Zhang, Yubo
  • Nature Chemistry, Vol. 8, Issue 9
  • DOI: 10.1038/nchem.2535

Accurate Static and Dynamic Properties of Liquid Electrolytes for Li-Ion Batteries from ab initio Molecular Dynamics
journal, March 2011

  • Ganesh, P.; Jiang, De-en; Kent, P. R. C.
  • The Journal of Physical Chemistry B, Vol. 115, Issue 12
  • DOI: 10.1021/jp2003529

Unified Approach for Molecular Dynamics and Density-Functional Theory
journal, November 1985


Aqueous Redox Chemistry and the Electronic Band Structure of Liquid Water
journal, November 2012

  • Adriaanse, Christopher; Cheng, Jun; Chau, Vincent
  • The Journal of Physical Chemistry Letters, Vol. 3, Issue 23
  • DOI: 10.1021/jz3015293

Lithium Ion Battery Graphite Solid Electrolyte Interphase Revealed by Microscopy and Spectroscopy
journal, January 2013

  • Nie, Mengyun; Chalasani, Dinesh; Abraham, Daniel P.
  • The Journal of Physical Chemistry C, Vol. 117, Issue 3, p. 1257-1267
  • DOI: 10.1021/jp3118055

Methods of photoelectrode characterization with high spatial and temporal resolution
journal, January 2015

  • Esposito, Daniel V.; Baxter, Jason B.; John, Jimmy
  • Energy & Environmental Science, Vol. 8, Issue 10
  • DOI: 10.1039/C5EE00835B

The Li-Ion Rechargeable Battery: A Perspective
journal, January 2013

  • Goodenough, John B.; Park, Kyu-Sung
  • Journal of the American Chemical Society, Vol. 135, Issue 4
  • DOI: 10.1021/ja3091438

Preferential Solvation of Li+ Directs Formation of Interphase on Graphitic Anode
journal, January 2011

  • von Cresce, Arthur; Xu, Kang
  • Electrochemical and Solid-State Letters, Vol. 14, Issue 10
  • DOI: 10.1149/1.3615828

Insights into Current Limitations of Density Functional Theory
journal, August 2008


Performance and Accuracy of Recursive Subspace Bisection for Hybrid DFT Calculations in Inhomogeneous Systems
journal, September 2015

  • Dawson, William; Gygi, François
  • Journal of Chemical Theory and Computation, Vol. 11, Issue 10
  • DOI: 10.1021/acs.jctc.5b00826

Large-Scale Condensed Matter DFT Simulations: Performance and Capabilities of the CRYSTAL Code
journal, September 2017

  • Erba, A.; Baima, J.; Bush, I.
  • Journal of Chemical Theory and Computation, Vol. 13, Issue 10
  • DOI: 10.1021/acs.jctc.7b00687

Structure and Dynamics of Liquid Water from ab Initio Molecular Dynamics—Comparison of BLYP, PBE, and revPBE Density Functionals with and without van der Waals Corrections
journal, March 2012

  • Lin, I-Chun; Seitsonen, Ari P.; Tavernelli, Ivano
  • Journal of Chemical Theory and Computation, Vol. 8, Issue 10
  • DOI: 10.1021/ct3001848

Aqueous Transition-Metal Cations as Impurities in a Wide Gap Oxide: The Cu 2+ /Cu + and Ag 2+ /Ag + Redox Couples Revisited
journal, August 2014

  • Liu, Xiandong; Cheng, Jun; Sprik, Michiel
  • The Journal of Physical Chemistry B, Vol. 119, Issue 3
  • DOI: 10.1021/jp506691h

Probing the electronic structure of liquid water with many-body perturbation theory
journal, February 2014


Ab initio theory and modeling of water
journal, September 2017

  • Chen, Mohan; Ko, Hsin-Yu; Remsing, Richard C.
  • Proceedings of the National Academy of Sciences, Vol. 114, Issue 41
  • DOI: 10.1073/pnas.1712499114

Local Effects in the X-ray Absorption Spectrum of Salt Water
journal, July 2010

  • Kulik, Heather J.; Marzari, Nicola; Correa, Alfredo A.
  • The Journal of Physical Chemistry B, Vol. 114, Issue 29
  • DOI: 10.1021/jp103526y

Raman Spectra and Transport Properties of Lithium Perchlorate in Ethylene Carbonate Based Binary Solvent Systems for Lithium Batteries
journal, June 1998

  • Klassen, B.; Aroca, R.; Nazri, M.
  • The Journal of Physical Chemistry B, Vol. 102, Issue 24
  • DOI: 10.1021/jp973099d

Carbon-based materials as supercapacitor electrodes
journal, January 2009

  • Zhang, Li Li; Zhao, X. S.
  • Chemical Society Reviews, Vol. 38, Issue 9
  • DOI: 10.1039/b813846j

Enhanced water permeability and tunable ion selectivity in subnanometer carbon nanotube porins
journal, August 2017

  • Tunuguntla, Ramya H.; Henley, Robert Y.; Yao, Yun-Chiao
  • Science, Vol. 357, Issue 6353
  • DOI: 10.1126/science.aan2438

Improved simulation of liquid water by molecular dynamics
journal, February 1974

  • Stillinger, Frank H.; Rahman, Aneesur
  • The Journal of Chemical Physics, Vol. 60, Issue 4
  • DOI: 10.1063/1.1681229

Improving accuracy and efficiency of calculations of photoemission spectra within the many-body perturbation theory
journal, February 2012


The structure of interfacial water on gold electrodes studied by x-ray absorption spectroscopy
journal, October 2014


Transferable Next-Generation Force Fields from Simple Liquids to Complex Materials
journal, February 2015

  • Schmidt, J. R.; Yu, Kuang; McDaniel, Jesse G.
  • Accounts of Chemical Research, Vol. 48, Issue 3
  • DOI: 10.1021/ar500272n

Oscillation of Capacitance inside Nanopores
journal, December 2011

  • Jiang, De-en; Jin, Zhehui; Wu, Jianzhong
  • Nano Letters, Vol. 11, Issue 12
  • DOI: 10.1021/nl202952d

Lithium Ion Solvation and Diffusion in Bulk Organic Electrolytes from First-Principles and Classical Reactive Molecular Dynamics
journal, January 2015

  • Ong, Mitchell T.; Verners, Osvalds; Draeger, Erik W.
  • The Journal of Physical Chemistry B, Vol. 119, Issue 4
  • DOI: 10.1021/jp508184f

Density functional theory with London dispersion corrections: Density functional theory with London dispersion corrections
journal, March 2011

  • Grimme, Stefan
  • Wiley Interdisciplinary Reviews: Computational Molecular Science, Vol. 1, Issue 2
  • DOI: 10.1002/wcms.30

Semiempirical GGA-type density functional constructed with a long-range dispersion correction
journal, January 2006

  • Grimme, Stefan
  • Journal of Computational Chemistry, Vol. 27, Issue 15, p. 1787-1799
  • DOI: 10.1002/jcc.20495

Metadynamics: Metadynamics
journal, February 2011

  • Barducci, Alessandro; Bonomi, Massimiliano; Parrinello, Michele
  • Wiley Interdisciplinary Reviews: Computational Molecular Science, Vol. 1, Issue 5
  • DOI: 10.1002/wcms.31

A review of electrolyte materials and compositions for electrochemical supercapacitors
journal, January 2015

  • Zhong, Cheng; Deng, Yida; Hu, Wenbin
  • Chemical Society Reviews, Vol. 44, Issue 21
  • DOI: 10.1039/C5CS00303B

Application of Ionic Liquids to Energy Storage and Conversion Materials and Devices
journal, January 2017


Revised self-consistent continuum solvation in electronic-structure calculations
journal, February 2012

  • Andreussi, Oliviero; Dabo, Ismaila; Marzari, Nicola
  • The Journal of Chemical Physics, Vol. 136, Issue 6
  • DOI: 10.1063/1.3676407

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

Semilocal density functional obeying a strongly tightened bound for exchange
journal, January 2015

  • Sun, Jianwei; Perdew, John P.; Ruzsinszky, Adrienn
  • Proceedings of the National Academy of Sciences, Vol. 112, Issue 3
  • DOI: 10.1073/pnas.1423145112

G W calculations using the spectral decomposition of the dielectric matrix: Verification, validation, and comparison of methods
journal, April 2013


Computational Exploration of the Li-Electrode|Electrolyte Interface in the Presence of a Nanometer Thick Solid-Electrolyte Interphase Layer
journal, September 2016


Effect of Ions on the Structure of Water: Structure Making and Breaking
journal, March 2009


Ab initio molecular dynamics calculations of ion hydration free energies
journal, May 2009

  • Leung, Kevin; Rempe, Susan B.; von Lilienfeld, O. Anatole
  • The Journal of Chemical Physics, Vol. 130, Issue 20
  • DOI: 10.1063/1.3137054

A Review of Solid Electrolyte Interphases on Lithium Metal Anode
journal, November 2015


Massively parallel first-principles simulation of electron dynamics in materials
journal, August 2017

  • Draeger, Erik W.; Andrade, Xavier; Gunnels, John A.
  • Journal of Parallel and Distributed Computing, Vol. 106
  • DOI: 10.1016/j.jpdc.2017.02.005

Understanding Li + –Solvent Interaction in Nonaqueous Carbonate Electrolytes with 17 O NMR
journal, May 2013

  • Bogle, Xavier; Vazquez, Rafael; Greenbaum, Steven
  • The Journal of Physical Chemistry Letters, Vol. 4, Issue 10
  • DOI: 10.1021/jz400661k

Efficient hybrid density functional calculations in solids: Assessment of the Heyd–Scuseria–Ernzerhof screened Coulomb hybrid functional
journal, July 2004

  • Heyd, Jochen; Scuseria, Gustavo E.
  • The Journal of Chemical Physics, Vol. 121, Issue 3, p. 1187-1192
  • DOI: 10.1063/1.1760074

Structure and dynamics of the protic ionic liquid monomethylammonium nitrate ([CH3NH3][NO3]) from ab initio molecular dynamics simulations
journal, March 2010

  • Zahn, Stefan; Thar, Jens; Kirchner, Barbara
  • The Journal of Chemical Physics, Vol. 132, Issue 12
  • DOI: 10.1063/1.3354108

Hydrogen bonding and π–π interactions in imidazolium-chloride ionic liquid clusters
journal, January 2015

  • Matthews, Richard P.; Welton, Tom; Hunt, Patricia A.
  • Physical Chemistry Chemical Physics, Vol. 17, Issue 22
  • DOI: 10.1039/C5CP00459D

Decomposition of the fluoroethylene carbonate additive and the glue effect of lithium fluoride products for the solid electrolyte interphase: an ab initio study
journal, January 2016

  • Okuno, Yukihiro; Ushirogata, Keisuke; Sodeyama, Keitaro
  • Physical Chemistry Chemical Physics, Vol. 18, Issue 12
  • DOI: 10.1039/C5CP07583A

Superconcentrated electrolytes for a high-voltage lithium-ion battery
journal, June 2016

  • Wang, Jianhui; Yamada, Yuki; Sodeyama, Keitaro
  • Nature Communications, Vol. 7, Issue 1
  • DOI: 10.1038/ncomms12032

Structural, Chemical, and Dynamical Frustration: Origins of Superionic Conductivity in closo -Borate Solid Electrolytes
journal, October 2017


Emerging non-lithium ion batteries
journal, July 2016


Raman Spectra of Liquid Water from Ab Initio Molecular Dynamics: Vibrational Signatures of Charge Fluctuations in the Hydrogen Bond Network
journal, August 2013

  • Wan, Quan; Spanu, Leonardo; Galli, Giulia A.
  • Journal of Chemical Theory and Computation, Vol. 9, Issue 9
  • DOI: 10.1021/ct4005307

Electron affinity of liquid water
journal, January 2018


Refined potential model for atomistic simulations of ionic liquid [bmim][PF6]
journal, September 2007

  • Bhargava, B. L.; Balasubramanian, S.
  • The Journal of Chemical Physics, Vol. 127, Issue 11
  • DOI: 10.1063/1.2772268

Simulation and Theory of Ions at Atmospherically Relevant Aqueous Liquid-Air Interfaces
journal, April 2013


Density, structure, and dynamics of water: The effect of van der Waals interactions
journal, January 2011

  • Wang, Jue; Román-Pérez, G.; Soler, Jose M.
  • The Journal of Chemical Physics, Vol. 134, Issue 2
  • DOI: 10.1063/1.3521268

Static and dynamical properties of heavy water at ambient conditions from first-principles molecular dynamics
journal, May 2005

  • Sit, P. H. -L.; Marzari, Nicola
  • The Journal of Chemical Physics, Vol. 122, Issue 20
  • DOI: 10.1063/1.1908913

Fundamental properties of bulk water from cluster ion data
journal, January 2001


First-Principles Approach to Calculating Energy Level Alignment at Aqueous Semiconductor Interfaces
journal, October 2014


Potassium secondary cell based on Prussian blue cathode
journal, February 2004


Electrolytes and Interphases in Li-Ion Batteries and Beyond
journal, October 2014


Ab Initio Force Fields for Imidazolium-Based Ionic Liquids
journal, July 2016

  • McDaniel, Jesse G.; Choi, Eunsong; Son, Chang Yun
  • The Journal of Physical Chemistry B, Vol. 120, Issue 28
  • DOI: 10.1021/acs.jpcb.6b05328

Adsorption of Singly Charged Ions at the Hydroxylated (0001) α-Quartz/Water Interface
journal, February 2016

  • Pfeiffer-Laplaud, Morgane; Gaigeot, Marie-Pierre
  • The Journal of Physical Chemistry C, Vol. 120, Issue 9
  • DOI: 10.1021/acs.jpcc.5b10947

Electronic Structure of Aqueous Sulfuric Acid from First-Principles Simulations with Hybrid Functionals
journal, July 2014

  • Wan, Quan; Spanu, Leonardo; Gygi, Francois
  • The Journal of Physical Chemistry Letters, Vol. 5, Issue 15
  • DOI: 10.1021/jz501168p

pH-Dependent Catalytic Reaction Pathway for Water Splitting at the BiVO 4 –Water Interface from the Band Alignment
journal, March 2018


Improved modeling of electrified interfaces using the effective screening medium method
journal, October 2013


Trapped Electrons at the Amorphous Solid Water/Vacuum Interface as Possible Reactants in a Water Splitting Reaction
journal, March 2017

  • King, Sarah B.; Wegkamp, Daniel; Richter, Clemens
  • The Journal of Physical Chemistry C, Vol. 121, Issue 13
  • DOI: 10.1021/acs.jpcc.7b01459

Ab Initio Molecular Dynamics Simulation of a Room Temperature Ionic Liquid
journal, March 2005

  • Del Pópolo, Mario G.; Lynden-Bell, Ruth M.; Kohanoff, Jorge
  • The Journal of Physical Chemistry B, Vol. 109, Issue 12
  • DOI: 10.1021/jp044414g

Research Development on Sodium-Ion Batteries
journal, October 2014

  • Yabuuchi, Naoaki; Kubota, Kei; Dahbi, Mouad
  • Chemical Reviews, Vol. 114, Issue 23
  • DOI: 10.1021/cr500192f

Hierarchical Coupling of First-Principles Molecular Dynamics with Advanced Sampling Methods
journal, April 2018

  • Sevgen, Emre; Giberti, Federico; Sidky, Hythem
  • Journal of Chemical Theory and Computation, Vol. 14, Issue 6
  • DOI: 10.1021/acs.jctc.8b00192

Ab initio molecular dynamics: basic concepts, current trends and novel applications
journal, December 2002


Solvation and Dynamics of Sodium and Potassium in Ethylene Carbonate from ab Initio Molecular Dynamics Simulations
journal, September 2017

  • Pham, Tuan Anh; Kweon, Kyoung E.; Samanta, Amit
  • The Journal of Physical Chemistry C, Vol. 121, Issue 40
  • DOI: 10.1021/acs.jpcc.7b06457

Self-consistent hybrid functional for condensed systems
journal, May 2014


First-Principles Molecular Dynamics at a Constant Electrode Potential
journal, December 2012


Simulations of room temperature ionic liquids: from polarizable to coarse-grained force fields
journal, January 2015

  • Salanne, Mathieu
  • Physical Chemistry Chemical Physics, Vol. 17, Issue 22
  • DOI: 10.1039/C4CP05550K

Modelling heterogeneous interfaces for solar water splitting
journal, January 2017

  • Pham, Tuan Anh; Ping, Yuan; Galli, Giulia
  • Nature Materials, Vol. 16, Issue 4
  • DOI: 10.1038/nmat4803

Reduction Mechanisms of Ethylene Carbonate on Si Anodes of Lithium-Ion Batteries: Effects of Degree of Lithiation and Nature of Exposed Surface
journal, November 2013

  • Martinez de la Hoz, Julibeth M.; Leung, Kevin; Balbuena, Perla B.
  • ACS Applied Materials & Interfaces, Vol. 5, Issue 24
  • DOI: 10.1021/am404365r

Anomalous water diffusion in salt solutions
journal, February 2014

  • Ding, Yun; Hassanali, Ali A.; Parrinello, Michele
  • Proceedings of the National Academy of Sciences, Vol. 111, Issue 9
  • DOI: 10.1073/pnas.1400675111

Will Solar-Driven Water-Splitting Devices See the Light of Day?
journal, September 2013

  • McKone, James R.; Lewis, Nathan S.; Gray, Harry B.
  • Chemistry of Materials, Vol. 26, Issue 1
  • DOI: 10.1021/cm4021518

Ab initio Electronic Structure of Liquid Water
journal, October 2016


Perspective: Advances and challenges in treating van der Waals dispersion forces in density functional theory
journal, September 2012

  • Klimeš, Jiří; Michaelides, Angelos
  • The Journal of Chemical Physics, Vol. 137, Issue 12
  • DOI: 10.1063/1.4754130

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

First-Principles Study of the Infrared Spectra of the Ice Ih (0001) Surface
journal, September 2012

  • Pham, T. Anh; Huang, P.; Schwegler, E.
  • The Journal of Physical Chemistry A, Vol. 116, Issue 37
  • DOI: 10.1021/jp304249k

Towards an assessment of the accuracy of density functional theory for first principles simulations of water
journal, January 2004

  • Grossman, Jeffrey C.; Schwegler, Eric; Draeger, Erik W.
  • The Journal of Chemical Physics, Vol. 120, Issue 1
  • DOI: 10.1063/1.1630560

Water Adsorption on the GaN (101̅0) Nonpolar Surface
journal, February 2009

  • Shen, Xiao; Allen, Philip B.; Hybertsen, Mark S.
  • The Journal of Physical Chemistry C, Vol. 113, Issue 9
  • DOI: 10.1021/jp809499d

Static and Dynamical Properties of Liquid Water from First Principles by a Novel Car−Parrinello-like Approach
journal, January 2009

  • Kühne, Thomas D.; Krack, Matthias; Parrinello, Michele
  • Journal of Chemical Theory and Computation, Vol. 5, Issue 2
  • DOI: 10.1021/ct800417q

Density Functional Theory Calculation of the Band Alignment of (101̅0) In x Ga 1– x N/Water Interfaces
journal, November 2015

  • Meng, Andrew C.; Cheng, Jun; Sprik, Michiel
  • The Journal of Physical Chemistry B, Vol. 120, Issue 8
  • DOI: 10.1021/acs.jpcb.5b09807

A new class of Solvent-in-Salt electrolyte for high-energy rechargeable metallic lithium batteries
journal, February 2013

  • Suo, Liumin; Hu, Yong-Sheng; Li, Hong
  • Nature Communications, Vol. 4, Issue 1
  • DOI: 10.1038/ncomms2513

Sodium-ion batteries: present and future
journal, January 2017

  • Hwang, Jang-Yeon; Myung, Seung-Taek; Sun, Yang-Kook
  • Chemical Society Reviews, Vol. 46, Issue 12
  • DOI: 10.1039/C6CS00776G

A systematic study of chloride ion solvation in water using van der Waals inclusive hybrid density functional theory
journal, July 2015


Perspective: How good is DFT for water?
journal, April 2016

  • Gillan, Michael J.; Alfè, Dario; Michaelides, Angelos
  • The Journal of Chemical Physics, Vol. 144, Issue 13
  • DOI: 10.1063/1.4944633

Photoelectron Spectroscopy Meets Aqueous Solution: Studies from a Vacuum Liquid Microjet
journal, February 2011

  • Seidel, Robert; Thürmer, Stephan; Winter, Bernd
  • The Journal of Physical Chemistry Letters, Vol. 2, Issue 6
  • DOI: 10.1021/jz101636y