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

Title: Perspective: How good is DFT for water?

Abstract

Kohn-Sham density functional theory (DFT) has become established as an indispensable tool for investigating aqueous systems of all kinds, including those important in chemistry, surface science, biology, and the earth sciences. Nevertheless, many widely used approximations for the exchange-correlation (XC) functional describe the properties of pure water systems with an accuracy that is not fully satisfactory. The explicit inclusion of dispersion interactions generally improves the description, but there remain large disagreements between the predictions of different dispersion-inclusive methods. We present here a review of DFT work on water clusters, ice structures, and liquid water, with the aim of elucidating how the strengths and weaknesses of different XC approximations manifest themselves across this variety of water systems. Our review highlights the crucial role of dispersion in describing the delicate balance between compact and extended structures of many different water systems, including the liquid. By referring to a wide range of published work, we argue that the correct description of exchange-overlap interactions is also extremely important, so that the choice of semi-local or hybrid functional employed in dispersion-inclusive methods is crucial. The origins and consequences of beyond-2-body errors of approximate XC functionals are noted, and we also discuss the substantial differences betweenmore » different representations of dispersion. We propose a simple numerical scoring system that rates the performance of different XC functionals in describing water systems, and we suggest possible future developments.« less

Authors:
 [1]; ORCiD logo [2];  [1]
  1. London Centre for Nanotechnology (United Kingdom); Thomas Young Centre, Univ. College London, London (United Kingdom). Dept. of Physics and Astronomy
  2. London Centre for Nanotechnology (United Kingdom); Thomas Young Centre, Univ. College London, London (United Kingdom). Dept. of Physics and Astronomy and Dept. of Earth Sciences
Publication Date:
Research Org.:
Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Oak Ridge Leadership Computing Facility (OLCF)
Sponsoring Org.:
USDOE Office of Science (SC)
OSTI Identifier:
1565470
Alternate Identifier(s):
OSTI ID: 1421160
Grant/Contract Number:  
AC05-00OR22725; AC05- 00OR22725
Resource Type:
Accepted Manuscript
Journal Name:
Journal of Chemical Physics
Additional Journal Information:
Journal Volume: 144; Journal Issue: 13; 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; Chemistry; Physics

Citation Formats

Gillan, Michael J., Alfè, Dario, and Michaelides, Angelos. Perspective: How good is DFT for water?. United States: N. p., 2016. Web. doi:10.1063/1.4944633.
Gillan, Michael J., Alfè, Dario, & Michaelides, Angelos. Perspective: How good is DFT for water?. United States. doi:10.1063/1.4944633.
Gillan, Michael J., Alfè, Dario, and Michaelides, Angelos. Fri . "Perspective: How good is DFT for water?". United States. doi:10.1063/1.4944633. https://www.osti.gov/servlets/purl/1565470.
@article{osti_1565470,
title = {Perspective: How good is DFT for water?},
author = {Gillan, Michael J. and Alfè, Dario and Michaelides, Angelos},
abstractNote = {Kohn-Sham density functional theory (DFT) has become established as an indispensable tool for investigating aqueous systems of all kinds, including those important in chemistry, surface science, biology, and the earth sciences. Nevertheless, many widely used approximations for the exchange-correlation (XC) functional describe the properties of pure water systems with an accuracy that is not fully satisfactory. The explicit inclusion of dispersion interactions generally improves the description, but there remain large disagreements between the predictions of different dispersion-inclusive methods. We present here a review of DFT work on water clusters, ice structures, and liquid water, with the aim of elucidating how the strengths and weaknesses of different XC approximations manifest themselves across this variety of water systems. Our review highlights the crucial role of dispersion in describing the delicate balance between compact and extended structures of many different water systems, including the liquid. By referring to a wide range of published work, we argue that the correct description of exchange-overlap interactions is also extremely important, so that the choice of semi-local or hybrid functional employed in dispersion-inclusive methods is crucial. The origins and consequences of beyond-2-body errors of approximate XC functionals are noted, and we also discuss the substantial differences between different representations of dispersion. We propose a simple numerical scoring system that rates the performance of different XC functionals in describing water systems, and we suggest possible future developments.},
doi = {10.1063/1.4944633},
journal = {Journal of Chemical Physics},
number = 13,
volume = 144,
place = {United States},
year = {2016},
month = {4}
}

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

Citation Metrics:
Cited by: 181 works
Citation information provided by
Web of Science

Save / Share:

Works referenced in this record:

Ab initio molecular dynamics study of water at constant pressure using converged basis sets and empirical dispersion corrections
journal, July 2012

  • Ma, Zhonghua; Zhang, Yanli; Tuckerman, Mark E.
  • The Journal of Chemical Physics, Vol. 137, Issue 4
  • DOI: 10.1063/1.4736712

Quantum Monte Carlo Benchmark of Exchange-Correlation Functionals for Bulk Water
journal, May 2014

  • Morales, Miguel A.; Gergely, John R.; McMinis, Jeremy
  • Journal of Chemical Theory and Computation, Vol. 10, Issue 6
  • DOI: 10.1021/ct500129p

Examination of the hydrogen-bonding networks in small water clusters (n = 2–5, 13, 17) using absolutely localized molecular orbital energy decomposition analysis
journal, January 2012

  • Cobar, Erika A.; Horn, Paul R.; Bergman, Robert G.
  • Physical Chemistry Chemical Physics, Vol. 14, Issue 44
  • DOI: 10.1039/c2cp42522j

Evaluation of B3LYP, X3LYP, and M06-Class Density Functionals for Predicting the Binding Energies of Neutral, Protonated, and Deprotonated Water Clusters
journal, March 2009

  • Bryantsev, Vyacheslav S.; Diallo, Mamadou S.; van Duin, Adri C. T.
  • Journal of Chemical Theory and Computation, Vol. 5, Issue 4
  • DOI: 10.1021/ct800549f

Two- and three-body interatomic dispersion energy contributions to binding in molecules and solids
journal, June 2010

  • Anatole von Lilienfeld, O.; Tkatchenko, Alexandre
  • The Journal of Chemical Physics, Vol. 132, Issue 23
  • DOI: 10.1063/1.3432765

Anharmonic Nuclear Motion and the Relative Stability of Hexagonal and Cubic ice
journal, June 2015


The lattice energy of ice and the second virial coefficient of water vapour
journal, January 1951


Importance of van der Waals Interactions in Liquid Water
journal, January 2009

  • Lin, I-Chun; Seitsonen, Ari P.; Coutinho-Neto, Maurício D.
  • The Journal of Physical Chemistry B, Vol. 113, Issue 4
  • DOI: 10.1021/jp806376e

Compton scattering and the character of the hydrogen bond in ice Ih
journal, July 2001

  • Romero, Aldo H.; Silvestrelli, Pier Luigi; Parrinello, Michele
  • The Journal of Chemical Physics, Vol. 115, Issue 1
  • DOI: 10.1063/1.1372183

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

Ab initio studies of cyclic water clusters (H 2 O) n , n =1–6. II. Analysis of many‐body interactions
journal, May 1994

  • Xantheas, Sotiris S.
  • The Journal of Chemical Physics, Vol. 100, Issue 10
  • DOI: 10.1063/1.466846

Molecular multipole moments of water molecules in ice Ih
journal, September 1998

  • Batista, Enrique R.; Xantheas, Sotiris S.; Jónsson, Hannes
  • The Journal of Chemical Physics, Vol. 109, Issue 11
  • DOI: 10.1063/1.477058

Electron distribution in water
journal, June 2000

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

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

Hexamers and witchamers: Which hex do you choose?
journal, October 2013


Phase diagrams and isotopic effects of normal and deuterated water studied via x-ray diffraction up to 4.5 GPa and 500 K
journal, November 2009


Lattice match in density functional calculations: ice Ih vs. β-AgI
journal, January 2008

  • Feibelman, Peter J.
  • Physical Chemistry Chemical Physics, Vol. 10, Issue 32
  • DOI: 10.1039/b808482n

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

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

Computational determination of equilibrium geometry and dissociation energy of the water dimer
journal, January 2000

  • Klopper, W.; M. van Duijneveldt-van de Rijdt, J. G. C.; van Duijneveldt, F. B.
  • Physical Chemistry Chemical Physics, Vol. 2, Issue 10
  • DOI: 10.1039/a910312k

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


Many-Body Effects in Intermolecular Forces
journal, November 1994

  • Elrod, Matthew J.; Saykally, Richard J.
  • Chemical Reviews, Vol. 94, Issue 7
  • DOI: 10.1021/cr00031a010

Nanoconfinement effects on hydrated excess protons in layered materials
journal, August 2013

  • Muñoz-Santiburcio, Daniel; Wittekindt, Carsten; Marx, Dominik
  • Nature Communications, Vol. 4, Issue 1
  • DOI: 10.1038/ncomms3349

Molecular electric properties: an assessment of recently developed functionals
journal, January 1999


Structure of Ice-VII and Ice-VIII:  A Quantum Mechanical Study
journal, December 2004

  • Kuo, Jer-Lai; Klein, Michael L.
  • The Journal of Physical Chemistry B, Vol. 108, Issue 51
  • DOI: 10.1021/jp0482363

On the accuracy of density-functional theory exchange-correlation functionals for H bonds in small water clusters. II. The water hexamer and van der Waals interactions
journal, November 2008

  • Santra, Biswajit; Michaelides, Angelos; Fuchs, Martin
  • The Journal of Chemical Physics, Vol. 129, Issue 19
  • DOI: 10.1063/1.3012573

Is the Hydrogen Bond in Water Dimer and Ice Covalent?
journal, February 2000

  • Ghanty, Tapan K.; Staroverov, Viktor N.; Koren, Patrick R.
  • Journal of the American Chemical Society, Vol. 122, Issue 6
  • DOI: 10.1021/ja9937019

Density functional calculations of molecular bond energies
journal, April 1986

  • Becke, A. D.
  • The Journal of Chemical Physics, Vol. 84, Issue 8
  • DOI: 10.1063/1.450025

Definition of the hydrogen bond (IUPAC Recommendations 2011)
journal, July 2011

  • Arunan, Elangannan; Desiraju, Gautam R.; Klein, Roger A.
  • Pure and Applied Chemistry, Vol. 83, Issue 8
  • DOI: 10.1351/pac-rec-10-01-02

Infrared Spectroscopy of Size-Selected Water and Methanol Clusters
journal, November 2000

  • Buck, Udo; Huisken, Friedrich
  • Chemical Reviews, Vol. 100, Issue 11
  • DOI: 10.1021/cr990054v

Gaussian density functional calculations on hydrogen-bonded systems
journal, May 1992

  • Sim, Fiona; St. Amant, Alain; Papai, Imre
  • Journal of the American Chemical Society, Vol. 114, Issue 11
  • DOI: 10.1021/ja00037a055

Covalency of the Hydrogen Bond in Ice: A Direct X-Ray Measurement
journal, January 1999


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

Extent and relevance of stacking disorder in "ice Ic"
journal, December 2012

  • Kuhs, W. F.; Sippel, C.; Falenty, A.
  • Proceedings of the National Academy of Sciences, Vol. 109, Issue 52
  • DOI: 10.1073/pnas.1210331110

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

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

The Water Trimer
journal, July 2003

  • Keutsch, Frank N.; Cruzan, Jeffery D.; Saykally, Richard J.
  • Chemical Reviews, Vol. 103, Issue 7
  • DOI: 10.1021/cr980125a

Ferroelectricity in Water Ice
journal, November 1998

  • Iedema, M. J.; Dresser, M. J.; Doering, D. L.
  • The Journal of Physical Chemistry B, Vol. 102, Issue 46
  • DOI: 10.1021/jp982549e

The He–OCS van der Waals potential from model calculations: Bound states, stable structures, and vibrational couplings
journal, August 2000

  • Gianturco, F. A.; Paesani, F.
  • The Journal of Chemical Physics, Vol. 113, Issue 8
  • DOI: 10.1063/1.1287055

Liquid Water from First Principles:  Investigation of Different Sampling Approaches
journal, August 2004

  • Kuo, I-Feng W.; Mundy, Christopher J.; McGrath, Matthew J.
  • The Journal of Physical Chemistry B, Vol. 108, Issue 34
  • DOI: 10.1021/jp047788i

On the accuracy of van der Waals inclusive density-functional theory exchange-correlation functionals for ice at ambient and high pressures
journal, October 2013

  • Santra, Biswajit; Klimeš, Jiří; Tkatchenko, Alexandre
  • The Journal of Chemical Physics, Vol. 139, Issue 15
  • DOI: 10.1063/1.4824481

Isobaric−Isothermal Molecular Dynamics Simulations Utilizing Density Functional Theory: An Assessment of the Structure and Density of Water at Near-Ambient Conditions
journal, September 2009

  • Schmidt, Jochen; VandeVondele, Joost; Kuo, I. -F. William
  • The Journal of Physical Chemistry B, Vol. 113, Issue 35
  • DOI: 10.1021/jp901990u

Partially deuterated water dimers: Microwave spectra and structure
journal, May 1980

  • Odutola, J. A.; Dyke, T. R.
  • The Journal of Chemical Physics, Vol. 72, Issue 9
  • DOI: 10.1063/1.439795

CCSD(T) Complete Basis Set Limit Relative Energies for Low-Lying Water Hexamer Structures
journal, April 2009

  • Bates, Desiree M.; Tschumper, Gregory S.
  • The Journal of Physical Chemistry A, Vol. 113, Issue 15
  • DOI: 10.1021/jp8105919

Probing the structural and dynamical properties of liquid water with models including non-local electron correlation
journal, August 2015

  • Del Ben, Mauro; Hutter, Jürg; VandeVondele, Joost
  • The Journal of Chemical Physics, Vol. 143, Issue 5
  • DOI: 10.1063/1.4927325

AM05 Density Functional Applied to the Water Molecule, Dimer, and Bulk Liquid
journal, March 2009

  • Mattsson, Ann E.; Mattsson, Thomas R.
  • Journal of Chemical Theory and Computation, Vol. 5, Issue 4
  • DOI: 10.1021/ct8004968

Erratum: Atoms, molecules, solids, and surfaces: Applications of the generalized gradient approximation for exchange and correlation
journal, August 1993


Extensions of the S66 Data Set: More Accurate Interaction Energies and Angular-Displaced Nonequilibrium Geometries
journal, October 2011

  • Řezáč, Jan; Riley, Kevin E.; Hobza, Pavel
  • Journal of Chemical Theory and Computation, Vol. 7, Issue 11
  • DOI: 10.1021/ct200523a

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

Restoring the Density-Gradient Expansion for Exchange in Solids and Surfaces
journal, April 2008


Car–Parrinello molecular dynamics simulation of liquid water: New results
journal, June 2002

  • Izvekov, Sergei; Voth, Gregory A.
  • The Journal of Chemical Physics, Vol. 116, Issue 23
  • DOI: 10.1063/1.1473659

Atoms, molecules, solids, and surfaces: Applications of the generalized gradient approximation for exchange and correlation
journal, September 1992


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


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

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

Structure of ice crystallized from supercooled water
journal, January 2012

  • Malkin, T. L.; Murray, B. J.; Brukhno, A. V.
  • Proceedings of the National Academy of Sciences, Vol. 109, Issue 4
  • DOI: 10.1073/pnas.1113059109

Hydrogen-Bond Cooperative Effects in Small Cyclic Water Clusters as Revealed by the Interacting Quantum Atoms Approach
journal, August 2013

  • Guevara-Vela, José Manuel; Chávez-Calvillo, Rodrigo; García-Revilla, Marco
  • Chemistry - A European Journal, Vol. 19, Issue 42
  • DOI: 10.1002/chem.201300656

Local structure analysis in ab initio liquid water
journal, July 2015


Gaussian Approximation Potentials: The Accuracy of Quantum Mechanics, without the Electrons
journal, April 2010


Structure and Properties of Ice
journal, April 1952


Theoretical study of the n-body interaction energies of the ring, cage and prism forms of (H2O)6
journal, July 1998


Water Clusters
journal, February 1996


Structure of liquid water under high pressure up to 17 GPa
journal, January 2010


Natural Energy Decomposition Analysis:  Extension to Density Functional Methods and Analysis of Cooperative Effects in Water Clusters
journal, December 2005

  • Glendening, Eric D.
  • The Journal of Physical Chemistry A, Vol. 109, Issue 51
  • DOI: 10.1021/jp058209s

Van der Waals Interactions in Density-Functional Theory: Rare-Gas Diatomics
journal, March 2009

  • Kannemann, Felix O.; Becke, Axel D.
  • Journal of Chemical Theory and Computation, Vol. 5, Issue 4
  • DOI: 10.1021/ct800522r

Assessment of the performance of common density functional methods for describing the interaction energies of (H2O)6 clusters
journal, April 2010

  • Wang, F. -F.; Jenness, G.; Al-Saidi, W. A.
  • The Journal of Chemical Physics, Vol. 132, Issue 13
  • DOI: 10.1063/1.3373815

Density Functionals for Noncovalent Interaction Energies of Biological Importance
journal, December 2006

  • Zhao, Yan; Truhlar, Donald G.
  • Journal of Chemical Theory and Computation, Vol. 3, Issue 1
  • DOI: 10.1021/ct6002719

Molecular dynamics study of water clusters, liquid, and liquid–vapor interface of water with many-body potentials
journal, May 1997

  • Dang, Liem X.; Chang, Tsun-Mei
  • The Journal of Chemical Physics, Vol. 106, Issue 19
  • DOI: 10.1063/1.473820

Water Revisited
journal, July 1980


Chemical bonding in water clusters
journal, January 1995

  • Lee, Chengteh; Chen, Han; Fitzgerald, George
  • The Journal of Chemical Physics, Vol. 102, Issue 3
  • DOI: 10.1063/1.468914

Many-body exchange-overlap interactions in rare gases and water
journal, December 2014

  • Gillan, M. J.
  • The Journal of Chemical Physics, Vol. 141, Issue 22
  • DOI: 10.1063/1.4903240

The complex kinetics of the ice VI to ice XV hydrogen ordering phase transition
journal, September 2015


The surface energy of a bounded electron gas
journal, August 1974


Surface energy and surface proton order of the ice Ih basal and prism surfaces
journal, February 2010


Structures of small water clusters using gradient-corrected density functional theory
journal, May 1993


Ab Initio van der Waals Interactions in Simulations of Water Alter Structure from Mainly Tetrahedral to High-Density-Like
journal, December 2011

  • Møgelhøj, Andreas; Kelkkanen, André K.; Wikfeldt, K. Thor
  • The Journal of Physical Chemistry B, Vol. 115, Issue 48
  • DOI: 10.1021/jp2040345

Understanding the Surface Potential of Water
journal, April 2011

  • Kathmann, Shawn M.; Kuo, I-Feng William; Mundy, Christopher J.
  • The Journal of Physical Chemistry B, Vol. 115, Issue 15
  • DOI: 10.1021/jp1116036

Proton ordering energetics in ice phases
journal, July 2006


Optimization of Effective Atom Centered Potentials for London Dispersion Forces in Density Functional Theory
journal, October 2004

  • von Lilienfeld, O. Anatole; Tavernelli, Ivano; Rothlisberger, Ursula
  • Physical Review Letters, Vol. 93, Issue 15
  • DOI: 10.1103/PhysRevLett.93.153004

Exchange and correlation in atoms, molecules, and solids by the spin-density-functional formalism
journal, May 1976


Hydrogen-bond kinetics in liquid water
journal, January 1996

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

An ab Initio Molecular Dynamics Study of the Aqueous Liquid-Vapor Interface
journal, January 2004


Benchmark database of accurate (MP2 and CCSD(T) complete basis set limit) interaction energies of small model complexes, DNA base pairs, and amino acid pairs
journal, January 2006

  • Jurečka, Petr; Šponer, Jiří; Černý, Jiří
  • Physical Chemistry Chemical Physics, Vol. 8, Issue 17, p. 1985-1993
  • DOI: 10.1039/B600027D

Entropy of Liquid Water from Ab Initio Molecular Dynamics
journal, December 2011

  • Zhang, Cui; Spanu, Leonardo; Galli, Giulia
  • The Journal of Physical Chemistry B, Vol. 115, Issue 48
  • DOI: 10.1021/jp204981y

Chemical accuracy for the van der Waals density functional
journal, December 2009

  • Klimeš, Jiří; Bowler, David R.; Michaelides, Angelos
  • Journal of Physics: Condensed Matter, Vol. 22, Issue 2
  • DOI: 10.1088/0953-8984/22/2/022201

Formation and stability of cubic ice in water droplets
journal, January 2006

  • Murray, Benjamin J.; Bertram, Allan K.
  • Phys. Chem. Chem. Phys., Vol. 8, Issue 1
  • DOI: 10.1039/B513480C

A Theory of Water and Ionic Solution, with Particular Reference to Hydrogen and Hydroxyl Ions
journal, August 1933

  • Bernal, J. D.; Fowler, R. H.
  • The Journal of Chemical Physics, Vol. 1, Issue 8
  • DOI: 10.1063/1.1749327

Fast linear scaling second-order Møller-Plesset perturbation theory (MP2) using local and density fitting approximations
journal, May 2003

  • Werner, Hans-Joachim; Manby, Frederick R.; Knowles, Peter J.
  • The Journal of Chemical Physics, Vol. 118, Issue 18
  • DOI: 10.1063/1.1564816

Lattice constants and thermal expansion of H 2 O and D 2 O ice I h between 10 and 265 K
journal, December 1994

  • Röttger, K.; Endriss, A.; Ihringer, J.
  • Acta Crystallographica Section B Structural Science, Vol. 50, Issue 6
  • DOI: 10.1107/s0108768194004933

Accurate Molecular Van Der Waals Interactions from Ground-State Electron Density and Free-Atom Reference Data
journal, February 2009


Anomalous Nuclear Quantum Effects in Ice
journal, May 2012


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

Hydrogen Bonding in Water Clusters and Their Ionized Counterparts
journal, December 2010

  • Neela, Y. Indra; Mahadevi, A. Subha; Sastry, G. Narahari
  • The Journal of Physical Chemistry B, Vol. 114, Issue 51
  • DOI: 10.1021/jp108634z

Phase transition in KOH-doped hexagonal ice
journal, October 1982

  • Tajima, Y.; Matsuo, T.; Suga, H.
  • Nature, Vol. 299, Issue 5886
  • DOI: 10.1038/299810a0

Improved Density Functionals for Water
journal, August 2005

  • Dahlke, Erin E.; Truhlar, Donald G.
  • The Journal of Physical Chemistry B, Vol. 109, Issue 33
  • DOI: 10.1021/jp052436c

Functional designed to include surface effects in self-consistent density functional theory
journal, August 2005


Van der Waals Density Functional for Layered Structures
journal, September 2003


Electronic signature of the instantaneous asymmetry in the first coordination shell of liquid water
journal, February 2013

  • Kühne, Thomas D.; Khaliullin, Rustam Z.
  • Nature Communications, Vol. 4, Issue 1
  • DOI: 10.1038/ncomms2459

Car–Parrinello molecular dynamics simulation of the calcium ion in liquid water
journal, February 2003


Describing van der Waals Interaction in diatomic molecules with generalized gradient approximations: The role of the exchange functional
journal, November 1997

  • Zhang, Yingkai; Pan, Wei; Yang, Weitao
  • The Journal of Chemical Physics, Vol. 107, Issue 19
  • DOI: 10.1063/1.475105

Ab initio rigid water: Effect on water structure, ion hydration, and thermodynamics
journal, January 2006

  • Leung, Kevin; Rempe, Susan B.
  • Physical Chemistry Chemical Physics, Vol. 8, Issue 18
  • DOI: 10.1039/b515126k

Linear-scaling self-consistent implementation of the van der Waals density functional
journal, May 2009


Can Water Polarizability Be Ignored in Hydrogen Bond Kinetics?
journal, February 2002

  • Xu, Huafeng; Stern, Harry A.; Berne, B. J.
  • The Journal of Physical Chemistry B, Vol. 106, Issue 8
  • DOI: 10.1021/jp013426o

Simulating Fluid-Phase Equilibria of Water from First Principles
journal, January 2006

  • McGrath, Matthew J.; Siepmann, J. Ilja; Kuo, I-Feng W.
  • The Journal of Physical Chemistry A, Vol. 110, Issue 2
  • DOI: 10.1021/jp0535947

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

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

Hard Numbers for Large Molecules: Toward Exact Energetics for Supramolecular Systems
journal, February 2014

  • Ambrosetti, Alberto; Alfè, Dario; DiStasio, Robert A.
  • The Journal of Physical Chemistry Letters, Vol. 5, Issue 5
  • DOI: 10.1021/jz402663k

Structure of liquid water at ambient temperature from ab initio molecular dynamics performed in the complete basis set limit
journal, October 2006

  • Lee, Hee-Seung; Tuckerman, Mark E.
  • The Journal of Chemical Physics, Vol. 125, Issue 15
  • DOI: 10.1063/1.2354158

Free energy calculations for a flexible water model
journal, January 2011

  • Habershon, Scott; Manolopoulos, David E.
  • Physical Chemistry Chemical Physics, Vol. 13, Issue 44
  • DOI: 10.1039/c1cp21520e

Acidity of the Aqueous Rutile TiO 2 (110) Surface from Density Functional Theory Based Molecular Dynamics
journal, February 2010

  • Cheng, Jun; Sprik, Michiel
  • Journal of Chemical Theory and Computation, Vol. 6, Issue 3
  • DOI: 10.1021/ct100013q

Theoretical study of the (H2O)6 cluster
journal, October 1993


Dispersion corrected RPBE studies of liquid water
journal, August 2014

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

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


Hydrogen bond topology and the ice VII/VIII and Ih/XI proton ordering phase transitions
journal, May 2006


Aqueous Basic Solutions: Hydroxide Solvation, Structural Diffusion, and Comparison to the Hydrated Proton
journal, April 2010

  • Marx, Dominik; Chandra, Amalendu; Tuckerman, Mark E.
  • Chemical Reviews, Vol. 110, Issue 4
  • DOI: 10.1021/cr900233f

Spectral Signatures and Molecular Origin of Acid Dissociation Intermediates
journal, May 2008

  • Iftimie, Radu; Thomas, Vibin; Plessis, Sylvain
  • Journal of the American Chemical Society, Vol. 130, Issue 18
  • DOI: 10.1021/ja077846o

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


‘‘ Ab initio ’’ liquid water
journal, December 1993

  • Laasonen, K.; Sprik, M.; Parrinello, M.
  • The Journal of Chemical Physics, Vol. 99, Issue 11
  • DOI: 10.1063/1.465574

Mixed Dissociative and Molecular Adsorption of Water on the Rutile (110) Surface
journal, January 1998


To Wet or Not to Wet? Dispersion Forces Tip the Balance for Water Ice on Metals
journal, January 2011


Density-functional approximation for the correlation energy of the inhomogeneous electron gas
journal, June 1986


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

Cooperativity and hydrogen bonding network in water clusters
journal, August 2000


van der Waals Interactions in Density-Functional Theory
journal, January 1996


Isobaric first-principles molecular dynamics of liquid water with nonlocal van der Waals interactions
journal, January 2015

  • Miceli, Giacomo; de Gironcoli, Stefano; Pasquarello, Alfredo
  • The Journal of Chemical Physics, Vol. 142, Issue 3
  • DOI: 10.1063/1.4905333

Analyzing the errors of DFT approximations for compressed water systems
journal, July 2014

  • Alfè, D.; Bartók, A. P.; Csányi, G.
  • The Journal of Chemical Physics, Vol. 141, Issue 1
  • DOI: 10.1063/1.4885440

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

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

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

The water-benzene interaction: Insight from electronic structure theories
journal, April 2009

  • Ma, Jie; Alfè, Dario; Michaelides, Angelos
  • The Journal of Chemical Physics, Vol. 130, Issue 15
  • DOI: 10.1063/1.3111035

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

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

Benchmark Calculations of Three-Body Intermolecular Interactions and the Performance of Low-Cost Electronic Structure Methods
journal, June 2015

  • Řezáč, Jan; Huang, Yuanhang; Hobza, Pavel
  • Journal of Chemical Theory and Computation, Vol. 11, Issue 7
  • DOI: 10.1021/acs.jctc.5b00281

Toward a Universal Water Model: First Principles Simulations from the Dimer to the Liquid Phase
journal, December 2012

  • Babin, Volodymyr; Medders, Gregory R.; Paesani, Francesco
  • The Journal of Physical Chemistry Letters, Vol. 3, Issue 24
  • DOI: 10.1021/jz3017733

A density‐functional study of the intermolecular interactions of benzene
journal, November 1996

  • Meijer, Evert Jan; Sprik, Michiel
  • The Journal of Chemical Physics, Vol. 105, Issue 19
  • DOI: 10.1063/1.472649

The importance of cooperativity for the properties of liquid water
journal, July 1998


Ab initio infrared spectrum of liquid water
journal, October 1997


Continuum variational and diffusion quantum Monte Carlo calculations
journal, December 2009


Density functional calculations of molecular polarizabilities and hyperpolarizabilities
journal, November 1998

  • Calaminici, P.; Jug, K.; Köster, A. M.
  • The Journal of Chemical Physics, Vol. 109, Issue 18
  • DOI: 10.1063/1.477421

Structure of water; A Monte Carlo calculation
journal, March 1969


An analysis of the hydrogen bond in ice
journal, December 1990

  • White, Julia C.; Davidson, Ernest R.
  • The Journal of Chemical Physics, Vol. 93, Issue 11
  • DOI: 10.1063/1.459332

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

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

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

Nonlocal van der Waals density functional made simple and efficient
journal, January 2013


Bonding Properties of the Water Dimer:  A Comparative Study of Density Functional Theories
journal, March 2004

  • Xu, Xin; Goddard, William A.
  • The Journal of Physical Chemistry A, Vol. 108, Issue 12
  • DOI: 10.1021/jp035869t

Structural, electronic, and bonding properties of liquid water from first principles
journal, August 1999

  • Silvestrelli, Pier Luigi; Parrinello, Michele
  • The Journal of Chemical Physics, Vol. 111, Issue 8
  • DOI: 10.1063/1.479638

A CSOV study of the difference between HF and DFT intermolecular interaction energy values: The importance of the charge transfer contribution
journal, July 2005

  • Piquemal, Jean-Philip; Marquez, Antonio; Parisel, Olivier
  • Journal of Computational Chemistry, Vol. 26, Issue 10
  • DOI: 10.1002/jcc.20242

Quantum fluctuations and isotope effects in ab initio descriptions of water
journal, September 2014

  • Wang, Lu; Ceriotti, Michele; Markland, Thomas E.
  • The Journal of Chemical Physics, Vol. 141, Issue 10
  • DOI: 10.1063/1.4894287

van der Waals density functional made accurate
journal, March 2014


A Blind Structure Prediction of Ice XIV
journal, October 2006

  • Tribello, Gareth A.; Slater, Ben; Salzmann, Christoph G.
  • Journal of the American Chemical Society, Vol. 128, Issue 39
  • DOI: 10.1021/ja0630902

Ab initio simulations of water and water ions
journal, June 1994


Molecular polarisabilities - a comparison of density functional theory with standard ab initio methods
journal, March 1995


Ab initio studies of cyclic water clusters (H 2 O) n , n =1–6. I. Optimal structures and vibrational spectra
journal, December 1993

  • Xantheas, Sotiris S.; Dunning, Thom H.
  • The Journal of Chemical Physics, Vol. 99, Issue 11
  • DOI: 10.1063/1.465599

Characterization of a cage form of the water hexamer
journal, June 1996

  • Liu, K.; Brown, M. G.; Carter, C.
  • Nature, Vol. 381, Issue 6582
  • DOI: 10.1038/381501a0

Transition structures for the interchange of hydrogen atoms within the water dimer
journal, January 1990

  • Smith, Brian J.; Swanton, David J.; Pople, John A.
  • The Journal of Chemical Physics, Vol. 92, Issue 2
  • DOI: 10.1063/1.458133

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

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

Dielectric Dispersion and Phase Transition of KOH Doped Ice
journal, May 1972

  • Kawada, Shuji
  • Journal of the Physical Society of Japan, Vol. 32, Issue 5
  • DOI: 10.1143/JPSJ.32.1442

Liquid structures of water, methanol, and hydrogen fluoride at ambient conditions from first principles molecular dynamics simulations with a dispersion corrected density functional
journal, January 2011

  • McGrath, Matthew J.; Kuo, I. -Feng William; Siepmann, J. Ilja
  • Physical Chemistry Chemical Physics, Vol. 13, Issue 44
  • DOI: 10.1039/c1cp21890e

Direct determination of phase coexistence properties of fluids by Monte Carlo simulation in a new ensemble
journal, July 1987


Prediction of a Phase Transition to a Hydrogen Bond Ordered Form of Ice VI
journal, November 2005

  • Knight, Chris; Singer, Sherwin J.
  • The Journal of Physical Chemistry B, Vol. 109, Issue 44
  • DOI: 10.1021/jp0540609

Accurate static polarizabilities by density functional theory: assessment of the PBE0 model
journal, July 1999


Simulations of H 2 O Solid, Liquid, and Clusters, with an Emphasis on Ferroelectric Ordering Transition in Hexagonal Ice
journal, October 1998

  • Buch, V.; Sandler, P.; Sadlej, J.
  • The Journal of Physical Chemistry B, Vol. 102, Issue 44
  • DOI: 10.1021/jp980866f

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

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

Simplified method for calculating the energy of weakly interacting fragments
journal, February 1985


Popular Kohn-Sham density functionals strongly overestimate many-body interactions in van der Waals systems
journal, July 2008


Assessment of the Accuracy of Density Functionals for Prediction of Relative Energies and Geometries of Low-Lying Isomers of Water Hexamers
journal, May 2008

  • Dahlke, Erin E.; Olson, Ryan M.; Leverentz, Hannah R.
  • The Journal of Physical Chemistry A, Vol. 112, Issue 17
  • DOI: 10.1021/jp077376k

A proposed antiferroelectric structure for proton ordered ice Ih
journal, October 1984

  • Davidson, Ernest R.; Morokuma, Keiji
  • The Journal of Chemical Physics, Vol. 81, Issue 8
  • DOI: 10.1063/1.448101

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

Microscopic properties of liquid water from combined ab initio molecular dynamics and energy decomposition studies
journal, January 2013

  • Khaliullin, Rustam Z.; Kühne, Thomas D.
  • Physical Chemistry Chemical Physics, Vol. 15, Issue 38
  • DOI: 10.1039/c3cp51039e

Linear-scaling atomic orbital-based second-order Møller–Plesset perturbation theory by rigorous integral screening criteria
journal, February 2009

  • Doser, Bernd; Lambrecht, Daniel S.; Kussmann, Jörg
  • The Journal of Chemical Physics, Vol. 130, Issue 6
  • DOI: 10.1063/1.3072903

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

Free energy of liquid water on the basis of quasichemical theory and ab initio molecular dynamics
journal, October 2003


Dissociation energy of the water dimer from quantum Monte Carlo calculations
journal, September 2007

  • Gurtubay, I. G.; Needs, R. J.
  • The Journal of Chemical Physics, Vol. 127, Issue 12
  • DOI: 10.1063/1.2770711

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

Bonded-atom fragments for describing molecular charge densities
journal, January 1977


Self-Consistent Equations Including Exchange and Correlation Effects
journal, November 1965


Water Molecule Interactions
journal, December 1970

  • Hankins, D.; Moskowitz, J. W.; Stillinger, F. H.
  • The Journal of Chemical Physics, Vol. 53, Issue 12
  • DOI: 10.1063/1.1673986

The hydrogen bond in ice probed by soft x-ray spectroscopy and density functional theory
journal, April 2005

  • Nilsson, A.; Ogasawara, H.; Cavalleri, M.
  • The Journal of Chemical Physics, Vol. 122, Issue 15
  • DOI: 10.1063/1.1879752

Dispersion Interactions and Vibrational Effects in Ice as a Function of Pressure: A First Principles Study
journal, March 2012


Studies of molecular association in H 2 O and D 2 O vapors by measurement of thermal conductivity
journal, September 1979

  • Curtiss, L. A.; Frurip, D. J.; Blander, M.
  • The Journal of Chemical Physics, Vol. 71, Issue 6
  • DOI: 10.1063/1.438628

Van der Waals effects in ab initio water at ambient and supercritical conditions
journal, October 2011

  • Jonchiere, Romain; Seitsonen, Ari P.; Ferlat, Guillaume
  • The Journal of Chemical Physics, Vol. 135, Issue 15
  • DOI: 10.1063/1.3651474

A molecular perspective of water at metal interfaces
journal, July 2012

  • Carrasco, Javier; Hodgson, Andrew; Michaelides, Angelos
  • Nature Materials, Vol. 11, Issue 8
  • DOI: 10.1038/nmat3354

Room temperature compressibility and diffusivity of liquid water from first principles
journal, November 2013

  • Corsetti, Fabiano; Artacho, Emilio; Soler, José M.
  • The Journal of Chemical Physics, Vol. 139, Issue 19
  • DOI: 10.1063/1.4832141

Two exchange-correlation functionals compared for first-principles liquid water
journal, April 2005


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

The Water Hexamer: Cage, Prism, or Both. Full Dimensional Quantum Simulations Say Both
journal, June 2012

  • Wang, Yimin; Babin, Volodymyr; Bowman, Joel M.
  • Journal of the American Chemical Society, Vol. 134, Issue 27
  • DOI: 10.1021/ja304528m

S66: A Well-balanced Database of Benchmark Interaction Energies Relevant to Biomolecular Structures
journal, July 2011

  • Řezáč, Jan; Riley, Kevin E.; Hobza, Pavel
  • Journal of Chemical Theory and Computation, Vol. 7, Issue 8
  • DOI: 10.1021/ct2002946

Graph invariants for periodic systems: Towards predicting physical properties from the hydrogen bond topology of ice
journal, January 2003


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


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


Structure of Water Clusters. The Contribution of Many-Body Forces, Monomer Relaxation, and Vibrational Zero-Point Energy
journal, January 1996

  • Gregory, Jonathon K.; Clary, David C.
  • The Journal of Physical Chemistry, Vol. 100, Issue 46
  • DOI: 10.1021/jp9616019

Dipole Moment, Hydrogen Bonding and IR Spectrum of Confined Water
journal, November 2006

  • Coudert, François-Xavier; Vuilleumier, Rodolphe; Boutin, Anne
  • ChemPhysChem, Vol. 7, Issue 12
  • DOI: 10.1002/cphc.200600561

A transferable H2O interaction potential based on a single center multipole expansion: SCME
journal, January 2013

  • Wikfeldt, K. T.; Batista, E. R.; Vila, F. D.
  • Physical Chemistry Chemical Physics, Vol. 15, Issue 39
  • DOI: 10.1039/c3cp52097h

Network equilibration and first-principles liquid water
journal, January 2004

  • Fernández-Serra, M. V.; Artacho, Emilio
  • The Journal of Chemical Physics, Vol. 121, Issue 22
  • DOI: 10.1063/1.1813431

The melting point of ice Ih for common water models calculated from direct coexistence of the solid-liquid interface
journal, April 2006

  • García Fernández, Ramón; Abascal, José L. F.; Vega, Carlos
  • The Journal of Chemical Physics, Vol. 124, Issue 14
  • DOI: 10.1063/1.2183308

Static Dielectric Permittivity of Ice from First Principles
journal, December 2014


The Silica–Water Interface: How the Silanols Determine the Surface Acidity and Modulate the Water Properties
journal, February 2012

  • Sulpizi, Marialore; Gaigeot, Marie-Pierre; Sprik, Michiel
  • Journal of Chemical Theory and Computation, Vol. 8, Issue 3
  • DOI: 10.1021/ct2007154

Structures of the water hexamer using density functional methods
journal, September 1994

  • Lee, Chengteh; Chen, Han; Fitzgerald, George
  • The Journal of Chemical Physics, Vol. 101, Issue 5
  • DOI: 10.1063/1.467434

Hydrogen Bonding in Water
journal, November 2003


Predicting the hydrogen bond ordered structures of ice Ih, II, III, VI and ice VII: DFT methods with localized based set
journal, October 2010


Water dimer properties in the gradient-corrected density functional theory
journal, June 1992


Static and dynamic polarisabilities, Cauchy coefficients and their anisotropies: an evaluation of DFT functionals
journal, October 2000


Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set
journal, October 1996


Assessment of density functional theory to calculate the phase transition pressure of ice
journal, January 2012

  • Kambara, Ohki; Takahashi, Kaito; Hayashi, Michitoshi
  • Physical Chemistry Chemical Physics, Vol. 14, Issue 32
  • DOI: 10.1039/c2cp41495c

Evidence for ferroelectric ordering of ice Ih
journal, November 1995

  • Jackson, S. M.; Whitworth, R. W.
  • The Journal of Chemical Physics, Vol. 103, Issue 17
  • DOI: 10.1063/1.470285

Coupled cluster benchmarks of water monomers and dimers extracted from density-functional theory liquid water: The importance of monomer deformations
journal, September 2009

  • Santra, Biswajit; Michaelides, Angelos; Scheffler, Matthias
  • The Journal of Chemical Physics, Vol. 131, Issue 12
  • DOI: 10.1063/1.3236840

Water pair potential of near spectroscopic accuracy. I. Analysis of potential surface and virial coefficients
journal, October 2000

  • Mas, Eric M.; Bukowski, Robert; Szalewicz, Krzysztof
  • The Journal of Chemical Physics, Vol. 113, Issue 16
  • DOI: 10.1063/1.1311289

On the accuracy of density-functional theory exchange-correlation functionals for H bonds in small water clusters: Benchmarks approaching the complete basis set limit
journal, November 2007

  • Santra, Biswajit; Michaelides, Angelos; Scheffler, Matthias
  • The Journal of Chemical Physics, Vol. 127, Issue 18
  • DOI: 10.1063/1.2790009

Van der Waals Density Functional for General Geometries
journal, June 2004


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

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

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

Molecular Interactions and Hydrogen Bond Tunneling Dynamics: Some New Perspectives
journal, March 1993


Single-Crystal Neutron Diffraction Studies of the Structure of Ice XI
journal, August 1997

  • Jackson, S. M.; Nield, V. M.; Whitworth, R. W.
  • The Journal of Physical Chemistry B, Vol. 101, Issue 32
  • DOI: 10.1021/jp9632551

A van der Waals density functional study of ice Ih
journal, December 2010

  • Hamada, Ikutaro
  • The Journal of Chemical Physics, Vol. 133, Issue 21
  • DOI: 10.1063/1.3507916

Proton Ordering of Cubic Ice Ic: Spectroscopy and Computer Simulations
journal, May 2014

  • Geiger, Philipp; Dellago, Christoph; Macher, Markus
  • The Journal of Physical Chemistry C, Vol. 118, Issue 20
  • DOI: 10.1021/jp500324x

Efficient Implementation of a van der Waals Density Functional: Application to Double-Wall Carbon Nanotubes
journal, August 2009


Hydrogen Bonds and van der Waals Forces in Ice at Ambient and High Pressures
journal, October 2011


Anchoring the water dimer potential energy surface with explicitly correlated computations and focal point analyses
journal, January 2002

  • Tschumper, Gregory S.; Leininger, Matthew L.; Hoffman, Brian C.
  • The Journal of Chemical Physics, Vol. 116, Issue 2
  • DOI: 10.1063/1.1408302

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

Density functional theory calculations for the hydrogen evolution reaction in an electrochemical double layer on the Pt(111) electrode
journal, January 2007

  • Skúlason, Egill; Karlberg, Gustav S.; Rossmeisl, Jan
  • Phys. Chem. Chem. Phys., Vol. 9, Issue 25
  • DOI: 10.1039/B700099E

From The Cover: The X3LYP extended density functional for accurate descriptions of nonbond interactions, spin states, and thermochemical properties
journal, February 2004

  • Xu, X.; Goddard, W. A.
  • Proceedings of the National Academy of Sciences, Vol. 101, Issue 9
  • DOI: 10.1073/pnas.0308730100

Structure, Dynamics, and Spectral Diffusion of Water from First-Principles Molecular Dynamics
journal, September 2014

  • Bankura, Arindam; Karmakar, Anwesa; Carnevale, Vincenzo
  • The Journal of Physical Chemistry C, Vol. 118, Issue 50
  • DOI: 10.1021/jp506120t

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

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

Density functional for van der Waals forces accounts for hydrogen bond in benchmark set of water hexamers
journal, July 2009

  • Kelkkanen, André K.; Lundqvist, Bengt I.; Nørskov, Jens K.
  • The Journal of Chemical Physics, Vol. 131, Issue 4
  • DOI: 10.1063/1.3193462

Development of transferable interaction models for water. II. Accurate energetics of the first few water clusters from first principles
journal, January 2002

  • Xantheas, Sotiris S.; Burnham, Christian J.; Harrison, Robert J.
  • The Journal of Chemical Physics, Vol. 116, Issue 4
  • DOI: 10.1063/1.1423941

Dielectric Properties of Water Ice, the Ice Ih/XI Phase Transition, and an Assessment of Density Functional Theory
journal, January 2014

  • Schönherr, Mandes; Slater, Ben; Hutter, Jürg
  • The Journal of Physical Chemistry B, Vol. 118, Issue 2
  • DOI: 10.1021/jp4103355

Ab initio molecular dynamics simulation of liquid water by quantum Monte Carlo
journal, April 2015

  • Zen, Andrea; Luo, Ye; Mazzola, Guglielmo
  • The Journal of Chemical Physics, Vol. 142, Issue 14
  • DOI: 10.1063/1.4917171

Nonlocal van der Waals density functional: The simpler the better
journal, December 2010

  • Vydrov, Oleg A.; Van Voorhis, Troy
  • The Journal of Chemical Physics, Vol. 133, Issue 24
  • DOI: 10.1063/1.3521275

Structure of Dense Liquid Water by Neutron Scattering to 6.5 GPa and 670 K
journal, February 2006


Approximate calculation of the correlation energy for the closed shells
journal, January 1975

  • Colle, Renato; Salvetti, Oriano
  • Theoretica Chimica Acta, Vol. 37, Issue 4
  • DOI: 10.1007/BF01028401

A first principles simulation of rigid water
journal, March 2004

  • Allesch, Markus; Schwegler, Eric; Gygi, François
  • The Journal of Chemical Physics, Vol. 120, Issue 11
  • DOI: 10.1063/1.1647529

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


Fluctuation attraction in condensed matter: A nonlocal functional approach
journal, August 1991


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


Quantum Monte Carlo simulations of solids
journal, January 2001


Ice phases under ambient and high pressure: Insights from density functional theory
journal, June 2013


Dipolar Correlations and the Dielectric Permittivity of Water
journal, June 2007


The development of new exchange-correlation functionals
journal, February 1998

  • Tozer, David J.; Handy, Nicholas C.
  • The Journal of Chemical Physics, Vol. 108, Issue 6
  • DOI: 10.1063/1.475638

A (Nearly) Universally Applicable Method for Modeling Noncovalent Interactions Using B3LYP
journal, June 2012

  • Torres, Edmanuel; DiLabio, Gino A.
  • The Journal of Physical Chemistry Letters, Vol. 3, Issue 13
  • DOI: 10.1021/jz300554y

The solvation of Na + in water: First-principles simulations
journal, September 2000

  • White, Jody A.; Schwegler, Eric; Galli, Giulia
  • The Journal of Chemical Physics, Vol. 113, Issue 11
  • DOI: 10.1063/1.1288688

Time-Dependent Properties of Liquid Water:  A Comparison of Car−Parrinello and Born−Oppenheimer Molecular Dynamics Simulations
journal, July 2006

  • Kuo, I-Feng W.; Mundy, Christopher J.; McGrath, Matthew J.
  • Journal of Chemical Theory and Computation, Vol. 2, Issue 5
  • DOI: 10.1021/ct6001913

Towards extending the applicability of density functional theory to weakly bound systems
journal, November 2001

  • Wu, X.; Vargas, M. C.; Nayak, S.
  • The Journal of Chemical Physics, Vol. 115, Issue 19
  • DOI: 10.1063/1.1412004

The Structure and Entropy of Ice and of Other Crystals with Some Randomness of Atomic Arrangement
journal, December 1935

  • Pauling, Linus
  • Journal of the American Chemical Society, Vol. 57, Issue 12
  • DOI: 10.1021/ja01315a102

On the Accuracy of DFT for Describing Hydrogen Bonds:  Dependence on the Bond Directionality
journal, July 2004

  • Ireta, Joel; Neugebauer, Jörg; Scheffler, Matthias
  • The Journal of Physical Chemistry A, Vol. 108, Issue 26
  • DOI: 10.1021/jp0377073

Improvement in hydrogen bond description using van der Waals-corrected DFT: The case of small water clusters
journal, June 2009


Communication: Energy benchmarking with quantum Monte Carlo for water nano-droplets and bulk liquid water
journal, June 2013

  • Alfè, D.; Bartók, A. P.; Csányi, G.
  • The Journal of Chemical Physics, Vol. 138, Issue 22
  • DOI: 10.1063/1.4810882

Reliable prediction of three-body intermolecular interactions using dispersion-corrected second-order Møller-Plesset perturbation theory
journal, July 2015

  • Huang, Yuanhang; Beran, Gregory J. O.
  • The Journal of Chemical Physics, Vol. 143, Issue 4
  • DOI: 10.1063/1.4927304

Periodic MP2, RPA, and Boundary Condition Assessment of Hydrogen Ordering in Ice XV
journal, November 2014

  • Del Ben, Mauro; VandeVondele, Joost; Slater, Ben
  • The Journal of Physical Chemistry Letters, Vol. 5, Issue 23
  • DOI: 10.1021/jz501985w

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

What ice can teach us about water interactions: a critical comparison of the performance of different water models
journal, January 2009

  • Vega, C.; Abascal, J. L. F.; Conde, M. M.
  • Faraday Discuss., Vol. 141
  • DOI: 10.1039/B805531A

Investigation of Exchange Energy Density Functional Accuracy for Interacting Molecules
journal, August 2009

  • Murray, Éamonn D.; Lee, Kyuho; Langreth, David C.
  • Journal of Chemical Theory and Computation, Vol. 5, Issue 10
  • DOI: 10.1021/ct900365q

Interaction energies of large clusters from many-body expansion
journal, December 2011

  • Góra, Urszula; Podeszwa, Rafał; Cencek, Wojciech
  • The Journal of Chemical Physics, Vol. 135, Issue 22
  • DOI: 10.1063/1.3664730

Nuclear Quantum Effects in Water
journal, July 2008


Ab initio x-ray scattering of liquid water
journal, November 2002

  • Krack, Matthias; Gambirasio, Alfredo; Parrinello, Michele
  • The Journal of Chemical Physics, Vol. 117, Issue 20
  • DOI: 10.1063/1.1517040

Assessing the accuracy of quantum Monte Carlo and density functional theory for energetics of small water clusters
journal, June 2012

  • Gillan, M. J.; Manby, F. R.; Towler, M. D.
  • The Journal of Chemical Physics, Vol. 136, Issue 24
  • DOI: 10.1063/1.4730035

On “the complete basis set limit” and plane-wave methods in first-principles simulations of water
journal, January 2008

  • Rempe, Susan B.; Mattsson, Thomas R.; Leung, K.
  • Physical Chemistry Chemical Physics, Vol. 10, Issue 32
  • DOI: 10.1039/b810017a

Dynamical properties of liquid water from ab initio molecular dynamics performed in the complete basis set limit
journal, April 2007

  • Lee, Hee-Seung; Tuckerman, Mark E.
  • The Journal of Chemical Physics, Vol. 126, Issue 16
  • DOI: 10.1063/1.2718521

Structural Studies of the Water Hexamer
journal, July 2010

  • Hincapié, Gina; Acelas, Nancy; Castaño, Marcela
  • The Journal of Physical Chemistry A, Vol. 114, Issue 29
  • DOI: 10.1021/jp103683m

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

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

Characterizing the Potential Energy Surface of the Water Dimer with DFT:  Failures of Some Popular Functionals for Hydrogen Bonding
journal, June 2006

  • Anderson, Julie A.; Tschumper, Gregory S.
  • The Journal of Physical Chemistry A, Vol. 110, Issue 22
  • DOI: 10.1021/jp0613889

Energies of the phases of ice at zero temperature and pressure
journal, November 1984

  • Whalley, E.
  • The Journal of Chemical Physics, Vol. 81, Issue 9
  • DOI: 10.1063/1.448153

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

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

Quantum Monte Carlo Methods Describe Noncovalent Interactions with Subchemical Accuracy
journal, September 2013

  • Dubecký, Matúš; Jurečka, Petr; Derian, René
  • Journal of Chemical Theory and Computation, Vol. 9, Issue 10
  • DOI: 10.1021/ct4006739

Selected crystallization of water as a function of size
journal, April 2006


Hydrogen bond ordering in ice V and the transition to ice XIII
journal, October 2008

  • Knight, Chris; Singer, Sherwin J.
  • The Journal of Chemical Physics, Vol. 129, Issue 16
  • DOI: 10.1063/1.2991297

Improving virtual Kohn–Sham orbitals and eigenvalues: Application to excitation energies and static polarizabilities
journal, December 1998

  • Tozer, David J.; Handy, Nicholas C.
  • The Journal of Chemical Physics, Vol. 109, Issue 23
  • DOI: 10.1063/1.477711

A Novel Approach to Parallel Coupled Cluster Calculations:  Combining Distributed and Shared Memory Techniques for Modern Cluster Based Systems
journal, May 2007

  • Olson, Ryan M.; Bentz, Jonathan L.; Kendall, Ricky A.
  • Journal of Chemical Theory and Computation, Vol. 3, Issue 4
  • DOI: 10.1021/ct600366k

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

Improved adsorption energetics within density-functional theory using revised Perdew-Burke-Ernzerhof functionals
journal, March 1999


Accurate and Efficient Method for Many-Body van der Waals Interactions
journal, June 2012


Hydrogen-Bond Topology and the Ice VII / VIII and Ice I h / XI Proton-Ordering Phase Transitions
journal, April 2005


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

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

Energy benchmarks for water clusters and ice structures from an embedded many-body expansion
journal, September 2013

  • Gillan, M. J.; Alfè, D.; Bygrave, P. J.
  • The Journal of Chemical Physics, Vol. 139, Issue 11
  • DOI: 10.1063/1.4820906

Benchmarking DFT and semiempirical methods on structures and lattice energies for ten ice polymorphs
journal, March 2015

  • Brandenburg, Jan Gerit; Maas, Tilo; Grimme, Stefan
  • The Journal of Chemical Physics, Vol. 142, Issue 12
  • DOI: 10.1063/1.4916070

Ground State of the Electron Gas by a Stochastic Method
journal, August 1980


On the use of graph invariants for efficiently generating hydrogen bond topologies and predicting physical properties of water clusters and ice
journal, February 2001

  • Kuo, Jer-Lai; Coe, James V.; Singer, Sherwin J.
  • The Journal of Chemical Physics, Vol. 114, Issue 6
  • DOI: 10.1063/1.1336804

Ab initio molecular dynamics simulation of liquid water: Comparison of three gradient‐corrected density functionals
journal, July 1996

  • Sprik, Michiel; Hutter, Jürg; Parrinello, Michele
  • The Journal of Chemical Physics, Vol. 105, Issue 3
  • DOI: 10.1063/1.471957

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

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

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

Self-interaction correction to density-functional approximations for many-electron systems
journal, May 1981


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

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

Accurate dipole polarizabilities for water clusters n=2–12 at the coupled-cluster level of theory and benchmarking of various density functionals
journal, December 2009

  • Hammond, Jeff R.; Govind, Niranjan; Kowalski, Karol
  • The Journal of Chemical Physics, Vol. 131, Issue 21
  • DOI: 10.1063/1.3263604

Rationale for mixing exact exchange with density functional approximations
journal, December 1996

  • Perdew, John P.; Ernzerhof, Matthias; Burke, Kieron
  • The Journal of Chemical Physics, Vol. 105, Issue 22, p. 9982-9985
  • DOI: 10.1063/1.472933

Quantum Differences between Heavy and Light Water
journal, August 2008


Density and Compressibility of Liquid Water and Ice from First-Principles Simulations with Hybrid Functionals
journal, July 2015

  • Gaiduk, Alex P.; Gygi, François; Galli, Giulia
  • The Journal of Physical Chemistry Letters, Vol. 6, Issue 15
  • DOI: 10.1021/acs.jpclett.5b00901

A post-Hartree–Fock model of intermolecular interactions
journal, July 2005

  • Johnson, Erin R.; Becke, Axel D.
  • The Journal of Chemical Physics, Vol. 123, Issue 2
  • DOI: 10.1063/1.1949201

Ion-solvent interaction. Structural aspects of ion-solvent interaction in aqueous solutions: a suggested picture of water structure
journal, January 1957

  • Frank, Henry S.; Wen, Wen-Yang
  • Discussions of the Faraday Society, Vol. 24
  • DOI: 10.1039/df9572400133

Electronic and nuclear quantum effects on the ice XI/ice Ih phase transition
journal, October 2015


Ab Initio Molecular Dynamics Study of Hydrochloric Acid in Water
journal, December 1994

  • Laasonen, Kari; Klein, Michael L.
  • Journal of the American Chemical Society, Vol. 116, Issue 25
  • DOI: 10.1021/ja00104a073

Machine-learning approach for one- and two-body corrections to density functional theory: Applications to molecular and condensed water
journal, August 2013


Isobaric-Isothermal Monte Carlo Simulations from First Principles: Application to Liquid Water at Ambient Conditions
journal, September 2005

  • McGrath, Matthew J.; Siepmann, J. Ilja; Kuo, I-Feng W.
  • ChemPhysChem, Vol. 6, Issue 9
  • DOI: 10.1002/cphc.200400580

Intermolecular Dynamical Charge Fluctuations in Water: A Signature of the H-Bond Network
journal, October 2005


H 2 O hydrogen bonding in density-functional theory
journal, April 1997


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

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

Proton ordering in cubic ice and hexagonal ice; a potential new ice phase—XIc
journal, January 2011

  • Raza, Zamaan; Alfè, Dario; Salzmann, Christoph G.
  • Physical Chemistry Chemical Physics, Vol. 13, Issue 44
  • DOI: 10.1039/c1cp22506e

Ice XV: A New Thermodynamically Stable Phase of Ice
journal, September 2009


    Works referencing / citing this record:

    Far-IR and UV spectral signatures of controlled complexation and microhydration of the polycyclic aromatic hydrocarbon acenaphthene
    journal, January 2019

    • Lemmens, Alexander K.; Gruet, Sébastien; Steber, Amanda L.
    • Physical Chemistry Chemical Physics, Vol. 21, Issue 7
    • DOI: 10.1039/c8cp04480e

    Self-diffusion coefficient of bulk and confined water: a critical review of classical molecular simulation studies
    journal, August 2018

    • Tsimpanogiannis, Ioannis N.; Moultos, Othonas A.; Franco, Luís F. M.
    • Molecular Simulation, Vol. 45, Issue 4-5
    • DOI: 10.1080/08927022.2018.1511903

    Sensing and characterization of bisphenol “AF” with mid-infrared spectroscopy and searching the commonality among bisphenol “A,” “S,” and “AF”
    journal, January 2018

    • Ullah, Ramzan; Wang, Xiangzhao
    • Journal of the Optical Society of America B, Vol. 35, Issue 12
    • DOI: 10.1364/josab.35.0000c8

    Communication: Influence of external static and alternating electric fields on water from long-time non-equilibrium ab initio molecular dynamics
    journal, July 2017

    • Futera, Zdenek; English, Niall J.
    • The Journal of Chemical Physics, Vol. 147, Issue 3
    • DOI: 10.1063/1.4994694

    Self-diffusion coefficient of bulk and confined water: a critical review of classical molecular simulation studies
    journal, August 2018

    • Tsimpanogiannis, Ioannis N.; Moultos, Othonas A.; Franco, Luís F. M.
    • Molecular Simulation, Vol. 45, Issue 4-5
    • DOI: 10.1080/08927022.2018.1511903

    Sensing and characterization of bisphenol “AF” with mid-infrared spectroscopy and searching the commonality among bisphenol “A,” “S,” and “AF”
    journal, January 2018

    • Ullah, Ramzan; Wang, Xiangzhao
    • Journal of the Optical Society of America B, Vol. 35, Issue 12
    • DOI: 10.1364/josab.35.0000c8

    Far-IR and UV spectral signatures of controlled complexation and microhydration of the polycyclic aromatic hydrocarbon acenaphthene
    text, January 2019

    • Lemmens, Alexander K.; Gruet, Sébastien; Steber, Amanda L.
    • Deutsches Elektronen-Synchrotron, DESY, Hamburg
    • DOI: 10.3204/pubdb-2019-02589

    Molecular polarizability of water from local dielectric response theory
    journal, August 2017


    Far-IR and UV spectral signatures of controlled complexation and microhydration of the polycyclic aromatic hydrocarbon acenaphthene
    journal, January 2019

    • Lemmens, Alexander K.; Gruet, Sébastien; Steber, Amanda L.
    • Physical Chemistry Chemical Physics, Vol. 21, Issue 7
    • DOI: 10.1039/c8cp04480e

    Self-diffusion coefficient of bulk and confined water: a critical review of classical molecular simulation studies
    text, January 2018


    Dynamics of the Bulk Hydrated Electron from Many‐Body Wave‐Function Theory
    journal, February 2019

    • Wilhelm, Jan; VandeVondele, Joost; Rybkin, Vladimir V.
    • Angewandte Chemie, Vol. 131, Issue 12
    • DOI: 10.1002/ange.201814053

    Ion Association in Lanthanide Chloride Solutions
    journal, May 2019

    • Finney, Aaron R.; Lectez, Sébastien; Freeman, Colin L.
    • Chemistry – A European Journal
    • DOI: 10.1002/chem.201900945

    Surface premelting of water ice
    journal, February 2019


    Violations of Löwenstein's rule in zeolites
    journal, January 2017

    • Fletcher, Rachel E.; Ling, Sanliang; Slater, Ben
    • Chem. Sci., Vol. 8, Issue 11
    • DOI: 10.1039/c7sc02531a

    Clathrate ice sL: a new crystalline phase of ice with ultralow density predicted by first-principles phase diagram computations
    journal, January 2018

    • Liu, Yuan; Ojamäe, Lars
    • Physical Chemistry Chemical Physics, Vol. 20, Issue 12
    • DOI: 10.1039/c8cp00699g

    Ab initio spectroscopy of water under electric fields
    journal, January 2019

    • Cassone, Giuseppe; Sponer, Jiri; Trusso, Sebastiano
    • Physical Chemistry Chemical Physics, Vol. 21, Issue 38
    • DOI: 10.1039/c9cp03101d

    The structure of water at a Pt(111) electrode and the potential of zero charge studied from first principles
    journal, May 2016

    • Sakong, Sung; Forster-Tonigold, Katrin; Groß, Axel
    • The Journal of Chemical Physics, Vol. 144, Issue 19
    • DOI: 10.1063/1.4948638

    How strongly do hydrogen and water molecules stick to carbon nanomaterials?
    journal, March 2017

    • Al-Hamdani, Yasmine S.; Alfè, Dario; Michaelides, Angelos
    • The Journal of Chemical Physics, Vol. 146, Issue 9
    • DOI: 10.1063/1.4977180

    Delocalization and stretch-bend mixing of the HOH bend in liquid water
    journal, August 2017

    • Carpenter, William B.; Fournier, Joseph A.; Biswas, Rajib
    • The Journal of Chemical Physics, Vol. 147, Issue 8
    • DOI: 10.1063/1.4987153

    Novel phases in ammonia-water mixtures under pressure
    journal, December 2018

    • Naden Robinson, Victor; Marqués, Miriam; Wang, Yanchao
    • The Journal of Chemical Physics, Vol. 149, Issue 23
    • DOI: 10.1063/1.5063569

    Melting the ice one layer at a time
    journal, January 2017

    • Michaelides, Angelos; Slater, Ben
    • Proceedings of the National Academy of Sciences, Vol. 114, Issue 2
    • DOI: 10.1073/pnas.1619259114

    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

    Designing an All-Carbon Membrane for Water Desalination
    journal, August 2019


    Exploring water radiolysis in proton cancer therapy: Time-dependent, non-adiabatic simulations of H+ + (H2O)1-6
    journal, April 2017