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 »
- Authors:
-
- London Centre for Nanotechnology (United Kingdom); Thomas Young Centre, Univ. College London, London (United Kingdom). Dept. of Physics and Astronomy
- 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. https://doi.org/10.1063/1.4944633
Gillan, Michael J., Alfè, Dario, and Michaelides, Angelos. Fri .
"Perspective: How good is DFT for water?". United States. https://doi.org/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}
}
Web of Science
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
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
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
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
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
Anharmonic Nuclear Motion and the Relative Stability of Hexagonal and Cubic ice
journal, June 2015
- Engel, Edgar A.; Monserrat, Bartomeu; Needs, Richard J.
- Physical Review X, Vol. 5, Issue 2
The lattice energy of ice and the second virial coefficient of water vapour
journal, January 1951
- Rowlinson, J. S.
- Transactions of the Faraday Society, Vol. 47
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
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
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
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
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
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
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
Hexamers and witchamers: Which hex do you choose?
journal, October 2013
- Pruitt, Spencer R.; Leang, Sarom S.; Xu, Peng
- Computational and Theoretical Chemistry, Vol. 1021
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
- Weck, G.; Eggert, J.; Loubeyre, P.
- Physical Review B, Vol. 80, Issue 18
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
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
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
Comment on “Generalized Gradient Approximation Made Simple”
journal, January 1998
- Zhang, Yingkai; Yang, Weitao
- Physical Review Letters, Vol. 80, Issue 4
Many-Body Effects in Intermolecular Forces
journal, November 1994
- Elrod, Matthew J.; Saykally, Richard J.
- Chemical Reviews, Vol. 94, Issue 7
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
Molecular electric properties: an assessment of recently developed functionals
journal, January 1999
- Cohen, Aron J.; Tantirungrotechai, Yuthana
- Chemical Physics Letters, Vol. 299, Issue 5
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
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
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
Density functional calculations of molecular bond energies
journal, April 1986
- Becke, A. D.
- The Journal of Chemical Physics, Vol. 84, Issue 8
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
Infrared Spectroscopy of Size-Selected Water and Methanol Clusters
journal, November 2000
- Buck, Udo; Huisken, Friedrich
- Chemical Reviews, Vol. 100, Issue 11
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
Joint structure refinement of x-ray and neutron diffraction data on disordered materials: application to liquid water
journal, July 2007
- Soper, A. K.
- Journal of Physics: Condensed Matter, Vol. 19, Issue 33
Covalency of the Hydrogen Bond in Ice: A Direct X-Ray Measurement
journal, January 1999
- Isaacs, E. D.; Shukla, A.; Platzman, P. M.
- Physical Review Letters, Vol. 82, Issue 3
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
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
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
The Water Trimer
journal, July 2003
- Keutsch, Frank N.; Cruzan, Jeffery D.; Saykally, Richard J.
- Chemical Reviews, Vol. 103, Issue 7
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
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
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
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
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
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
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
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
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
Erratum: Atoms, molecules, solids, and surfaces: Applications of the generalized gradient approximation for exchange and correlation
journal, August 1993
- Perdew, John P.; Chevary, J. A.; Vosko, S. H.
- Physical Review B, Vol. 48, Issue 7
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
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
Restoring the Density-Gradient Expansion for Exchange in Solids and Surfaces
journal, April 2008
- Perdew, John P.; Ruzsinszky, Adrienn; Csonka, Gábor I.
- Physical Review Letters, Vol. 100, Issue 13
Role of exchange in density-functional theory for weakly interacting systems: Quantum Monte Carlo analysis of electron density and interaction energy
journal, September 2009
- Kanai, Yosuke; Grossman, Jeffrey C.
- Physical Review A, Vol. 80, Issue 3
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
Atoms, molecules, solids, and surfaces: Applications of the generalized gradient approximation for exchange and correlation
journal, September 1992
- Perdew, John P.; Chevary, J. A.; Vosko, S. H.
- Physical Review B, Vol. 46, Issue 11
Efficient and Accurate Car-Parrinello-like Approach to Born-Oppenheimer Molecular Dynamics
journal, February 2007
- Kühne, Thomas D.; Krack, Matthias; Mohamed, Fawzi R.
- Physical Review Letters, Vol. 98, Issue 6
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
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
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
Local structure analysis in ab initio liquid water
journal, July 2015
- Santra, Biswajit; DiStasio, Robert A.; Martelli, Fausto
- Molecular Physics, Vol. 113, Issue 17-18
Gaussian Approximation Potentials: The Accuracy of Quantum Mechanics, without the Electrons
journal, April 2010
- Bartók, Albert P.; Payne, Mike C.; Kondor, Risi
- Physical Review Letters, Vol. 104, Issue 13
Theoretical study of the n-body interaction energies of the ring, cage and prism forms of (H2O)6
journal, July 1998
- Pedulla, J. M.; Kim, K.; Jordan, K. D.
- Chemical Physics Letters, Vol. 291, Issue 1-2
Water Clusters
journal, February 1996
- Liu, K.; Cruzan, J. D.; Saykally, R. J.
- Science, Vol. 271, Issue 5251
Structure of liquid water under high pressure up to 17 GPa
journal, January 2010
- Katayama, Yoshinori; Hattori, Takanori; Saitoh, Hiroyuki
- Physical Review B, Vol. 81, Issue 1
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
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
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
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
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
Chemical bonding in water clusters
journal, January 1995
- Lee, Chengteh; Chen, Han; Fitzgerald, George
- The Journal of Chemical Physics, Vol. 102, Issue 3
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
The complex kinetics of the ice VI to ice XV hydrogen ordering phase transition
journal, September 2015
- Shephard, Jacob J.; Salzmann, Christoph G.
- Chemical Physics Letters, Vol. 637
The surface energy of a bounded electron gas
journal, August 1974
- Harris, J.; Jones, R. O.
- Journal of Physics F: Metal Physics, Vol. 4, Issue 8
Surface energy and surface proton order of the ice Ih basal and prism surfaces
journal, February 2010
- Pan, Ding; Liu, Li-Min; Tribello, Gareth A.
- Journal of Physics: Condensed Matter, Vol. 22, Issue 7
Augmented Gaussian basis sets of triple and quadruple zeta valence quality for the atoms H and from Li to Ar: Applications in HF, MP2, and DFT calculations of molecular dipole moment and dipole (hyper)polarizability
journal, May 2007
- Fantin, P. A.; Barbieri, P. L.; Canal Neto, A.
- Journal of Molecular Structure: THEOCHEM, Vol. 810, Issue 1-3
Structures of small water clusters using gradient-corrected density functional theory
journal, May 1993
- Laasonen, K.; Parrinello, M.; Car, R.
- Chemical Physics Letters, Vol. 207, Issue 2-3
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
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
Proton ordering energetics in ice phases
journal, July 2006
- Tribello, Gareth A.; Slater, Ben
- Chemical Physics Letters, Vol. 425, Issue 4-6
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
Exchange and correlation in atoms, molecules, and solids by the spin-density-functional formalism
journal, May 1976
- Gunnarsson, O.; Lundqvist, B. I.
- Physical Review B, Vol. 13, Issue 10
Hydrogen-bond kinetics in liquid water
journal, January 1996
- Luzar, Alenka; Chandler, David
- Nature, Vol. 379, Issue 6560
An ab Initio Molecular Dynamics Study of the Aqueous Liquid-Vapor Interface
journal, January 2004
- Kuo, I-F. W.
- Science, Vol. 303, Issue 5658
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
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
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
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
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
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
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
Accurate Molecular Van Der Waals Interactions from Ground-State Electron Density and Free-Atom Reference Data
journal, February 2009
- Tkatchenko, Alexandre; Scheffler, Matthias
- Physical Review Letters, Vol. 102, Issue 7
Anomalous Nuclear Quantum Effects in Ice
journal, May 2012
- Pamuk, B.; Soler, J. M.; Ramírez, R.
- Physical Review Letters, Vol. 108, Issue 19
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
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
Phase transition in KOH-doped hexagonal ice
journal, October 1982
- Tajima, Y.; Matsuo, T.; Suga, H.
- Nature, Vol. 299, Issue 5886
Improved Density Functionals for Water
journal, August 2005
- Dahlke, Erin E.; Truhlar, Donald G.
- The Journal of Physical Chemistry B, Vol. 109, Issue 33
Functional designed to include surface effects in self-consistent density functional theory
journal, August 2005
- Armiento, R.; Mattsson, A. E.
- Physical Review B, Vol. 72, Issue 8
Van der Waals Density Functional for Layered Structures
journal, September 2003
- Rydberg, H.; Dion, M.; Jacobson, N.
- Physical Review Letters, Vol. 91, Issue 12
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
Car–Parrinello molecular dynamics simulation of the calcium ion in liquid water
journal, February 2003
- Naor, Mor M.; Nostrand, Keith Van; Dellago, Christoph
- Chemical Physics Letters, Vol. 369, Issue 1-2
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
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
Linear-scaling self-consistent implementation of the van der Waals density functional
journal, May 2009
- Gulans, Andris; Puska, Martti J.; Nieminen, Risto M.
- Physical Review B, Vol. 79, Issue 20
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
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
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
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
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
Free energy calculations for a flexible water model
journal, January 2011
- Habershon, Scott; Manolopoulos, David E.
- Physical Chemistry Chemical Physics, Vol. 13, Issue 44
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
Theoretical study of the (H2O)6 cluster
journal, October 1993
- Tsai, C. J.; Jordan, K. D.
- Chemical Physics Letters, Vol. 213, Issue 1-2
Dispersion corrected RPBE studies of liquid water
journal, August 2014
- Forster-Tonigold, Katrin; Groß, Axel
- The Journal of Chemical Physics, Vol. 141, Issue 6
Proton Transfer 200 Years after von Grotthuss: Insights from Ab Initio Simulations
journal, September 2006
- Marx, Dominik
- ChemPhysChem, Vol. 7, Issue 9
Hydrogen bond topology and the ice VII/VIII and Ih/XI proton ordering phase transitions
journal, May 2006
- Knight, Chris; Singer, Sherwin J.; Kuo, Jer-Lai
- Physical Review E, Vol. 73, Issue 5
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
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
Higher-accuracy van der Waals density functional
journal, August 2010
- Lee, Kyuho; Murray, Éamonn D.; Kong, Lingzhu
- Physical Review B, Vol. 82, Issue 8
‘‘ Ab initio ’’ liquid water
journal, December 1993
- Laasonen, K.; Sprik, M.; Parrinello, M.
- The Journal of Chemical Physics, Vol. 99, Issue 11
Mixed Dissociative and Molecular Adsorption of Water on the Rutile (110) Surface
journal, January 1998
- Lindan, Philip J. D.; Harrison, N. M.; Gillan, M. J.
- Physical Review Letters, Vol. 80, Issue 4
To Wet or Not to Wet? Dispersion Forces Tip the Balance for Water Ice on Metals
journal, January 2011
- Carrasco, Javier; Santra, Biswajit; Klimeš, Jiří
- Physical Review Letters, Vol. 106, Issue 2
Density-functional approximation for the correlation energy of the inhomogeneous electron gas
journal, June 1986
- Perdew, John P.
- Physical Review B, Vol. 33, Issue 12
Molecular Dynamics Study of Liquid Water
journal, October 1971
- Rahman, Aneesur; Stillinger, Frank H.
- The Journal of Chemical Physics, Vol. 55, Issue 7
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
Cooperativity and hydrogen bonding network in water clusters
journal, August 2000
- Xantheas, Sotiris S.
- Chemical Physics, Vol. 258, Issue 2-3
van der Waals Interactions in Density-Functional Theory
journal, January 1996
- Andersson, Y.; Langreth, D. C.; Lundqvist, B. I.
- Physical Review Letters, Vol. 76, Issue 1
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
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
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
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
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
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
Hellmann-Feynman, virial, and scaling requisites for the exact universal density functionals. Shape of the correlation potential and diamagnetic susceptibility for atoms
journal, October 1985
- Levy, Mel; Perdew, John P.
- Physical Review A, Vol. 32, Issue 4
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
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
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
The importance of cooperativity for the properties of liquid water
journal, July 1998
- Luck, W. A. P.
- Journal of Molecular Structure, Vol. 448, Issue 2-3
Ab initio infrared spectrum of liquid water
journal, October 1997
- Silvestrelli, Pier Luigi; Bernasconi, M.; Parrinello, Michele
- Chemical Physics Letters, Vol. 277, Issue 5-6
Pair interactions of rare-gas atoms as a test of exchange-energy-density functionals in regions of large density gradients
journal, June 1993
- Lacks, Daniel J.; Gordon, Roy G.
- Physical Review A, Vol. 47, Issue 6
Continuum variational and diffusion quantum Monte Carlo calculations
journal, December 2009
- Needs, R. J.; Towler, M. D.; Drummond, N. D.
- Journal of Physics: Condensed Matter, Vol. 22, Issue 2
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
Structure of water; A Monte Carlo calculation
journal, March 1969
- Barker, J. A.; Watts, R. O.
- Chemical Physics Letters, Vol. 3, Issue 3
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
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
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
Nonlocal van der Waals density functional made simple and efficient
journal, January 2013
- Sabatini, Riccardo; Gorni, Tommaso; de Gironcoli, Stefano
- Physical Review B, Vol. 87, Issue 4
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
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
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
Molecular Electronic-Structure Theory
book, August 2000
- Helgaker, Trygve; Jørgensen, Poul; Olsen, Jeppe
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
van der Waals density functional made accurate
journal, March 2014
- Hamada, Ikutaro
- Physical Review B, Vol. 89, Issue 12
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
Ab initio simulations of water and water ions
journal, June 1994
- Tuckerman, M. E.; Laasonen, K.; Sprik, M.
- Journal of Physics: Condensed Matter, Vol. 6, Issue 23A
Molecular polarisabilities - a comparison of density functional theory with standard ab initio methods
journal, March 1995
- McDowell, Sean A. C.; Amos, Roger D.; Handy, Nicholas C.
- Chemical Physics Letters, Vol. 235, Issue 1-2
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
Characterization of a cage form of the water hexamer
journal, June 1996
- Liu, K.; Brown, M. G.; Carter, C.
- Nature, Vol. 381, Issue 6582
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
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
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
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
Direct determination of phase coexistence properties of fluids by Monte Carlo simulation in a new ensemble
journal, July 1987
- Panagiotopoulos, Athanassios Z.
- Molecular Physics, Vol. 61, Issue 4
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
Accurate static polarizabilities by density functional theory: assessment of the PBE0 model
journal, July 1999
- Adamo, Carlo; Cossi, Maurizio; Scalmani, Giovanni
- Chemical Physics Letters, Vol. 307, Issue 3-4
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
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
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
Simplified method for calculating the energy of weakly interacting fragments
journal, February 1985
- Harris, J.
- Physical Review B, Vol. 31, Issue 4
Popular Kohn-Sham density functionals strongly overestimate many-body interactions in van der Waals systems
journal, July 2008
- Tkatchenko, Alexandre; von Lilienfeld, O. Anatole
- Physical Review B, Vol. 78, Issue 4
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
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
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
Ab initio studies of the conformations of water hexamer: modelling the penta-coordinated hydrogen-bonded pattern in liquid water
journal, December 1999
- Kryachko, Eugene S.
- Chemical Physics Letters, Vol. 314, Issue 3-4
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
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
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
Free energy of liquid water on the basis of quasichemical theory and ab initio molecular dynamics
journal, October 2003
- Asthagiri, D.; Pratt, Lawrence R.; Kress, J. D.
- Physical Review E, Vol. 68, Issue 4
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
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
Bonded-atom fragments for describing molecular charge densities
journal, January 1977
- Hirshfeld, F. L.
- Theoretica Chimica Acta, Vol. 44, Issue 2
Self-Consistent Equations Including Exchange and Correlation Effects
journal, November 1965
- Kohn, W.; Sham, L. J.
- Physical Review, Vol. 140, Issue 4A, p. A1133-A1138
Water Molecule Interactions
journal, December 1970
- Hankins, D.; Moskowitz, J. W.; Stillinger, F. H.
- The Journal of Chemical Physics, Vol. 53, Issue 12
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
Dispersion Interactions and Vibrational Effects in Ice as a Function of Pressure: A First Principles Study
journal, March 2012
- Murray, Éamonn D.; Galli, Giulia
- Physical Review Letters, Vol. 108, Issue 10
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
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
A molecular perspective of water at metal interfaces
journal, July 2012
- Carrasco, Javier; Hodgson, Andrew; Michaelides, Angelos
- Nature Materials, Vol. 11, Issue 8
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
Two exchange-correlation functionals compared for first-principles liquid water
journal, April 2005
- Fernández-Serra, M. V.; Ferlat, G.; Artacho, E.
- Molecular Simulation, Vol. 31, Issue 5
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
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
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
Graph invariants for periodic systems: Towards predicting physical properties from the hydrogen bond topology of ice
journal, January 2003
- Kuo, Jer-Lai; Singer, Sherwin J.
- Physical Review E, Vol. 67, Issue 1
Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density
journal, January 1988
- Lee, Chengteh; Yang, Weitao; Parr, Robert G.
- Physical Review B, Vol. 37, Issue 2
Water Molecule Dipole in the Gas and in the Liquid Phase
journal, April 1999
- Silvestrelli, Pier Luigi; Parrinello, Michele
- Physical Review Letters, Vol. 82, Issue 16
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
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
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
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
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
Static Dielectric Permittivity of Ice from First Principles
journal, December 2014
- Bonnet, Nicéphore; Marzari, Nicola
- Physical Review Letters, Vol. 113, Issue 24
Development of transferable interaction potentials for water. V. Extension of the flexible, polarizable, Thole-type model potential ( TTM3-F , v. 3.0) to describe the vibrational spectra of water clusters and liquid water
journal, February 2008
- Fanourgakis, George S.; Xantheas, Sotiris S.
- The Journal of Chemical Physics, Vol. 128, Issue 7
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
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
Hydrogen Bonding in Water
journal, November 2003
- Chen, Bin; Ivanov, Ivaylo; Klein, Michael L.
- Physical Review Letters, Vol. 91, Issue 21
Predicting the hydrogen bond ordered structures of ice Ih, II, III, VI and ice VII: DFT methods with localized based set
journal, October 2010
- Fan, Xiaofeng; Bing, Dan; Zhang, Jingyun
- Computational Materials Science, Vol. 49, Issue 4
Water dimer properties in the gradient-corrected density functional theory
journal, June 1992
- Laasonen, K.; Csajka, F.; Parrinello, M.
- Chemical Physics Letters, Vol. 194, Issue 3
Static and dynamic polarisabilities, Cauchy coefficients and their anisotropies: an evaluation of DFT functionals
journal, October 2000
- Van Caillie, Carole; Amos, Roger D.
- Chemical Physics Letters, Vol. 328, Issue 4-6
Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set
journal, October 1996
- Kresse, G.; Furthmüller, J.
- Physical Review B, Vol. 54, Issue 16, p. 11169-11186
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
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
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
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
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
Van der Waals Density Functional for General Geometries
journal, June 2004
- Dion, M.; Rydberg, H.; Schröder, E.
- Physical Review Letters, Vol. 92, Issue 24
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
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
Molecular Interactions and Hydrogen Bond Tunneling Dynamics: Some New Perspectives
journal, March 1993
- Saykally, R. J.; Blake, G. A.
- Science, Vol. 259, Issue 5101
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
A van der Waals density functional study of ice Ih
journal, December 2010
- Hamada, Ikutaro
- The Journal of Chemical Physics, Vol. 133, Issue 21
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
Efficient Implementation of a van der Waals Density Functional: Application to Double-Wall Carbon Nanotubes
journal, August 2009
- Román-Pérez, Guillermo; Soler, José M.
- Physical Review Letters, Vol. 103, Issue 9
Hydrogen Bonds and van der Waals Forces in Ice at Ambient and High Pressures
journal, October 2011
- Santra, Biswajit; Klimeš, Jiří; Alfè, Dario
- Physical Review Letters, Vol. 107, Issue 18
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
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
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
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
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
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
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
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
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
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
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
Structure of Dense Liquid Water by Neutron Scattering to 6.5 GPa and 670 K
journal, February 2006
- Strässle, Th.; Saitta, A. M.; Godec, Y. Le
- Physical Review Letters, Vol. 96, Issue 6
Approximate calculation of the correlation energy for the closed shells
journal, January 1975
- Colle, Renato; Salvetti, Oriano
- Theoretica Chimica Acta, Vol. 37, Issue 4
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
A reappraisal of what we have learnt during three decades of computer simulations on water
journal, November 2002
- Guillot, Bertrand
- Journal of Molecular Liquids, Vol. 101, Issue 1-3
Fluctuation attraction in condensed matter: A nonlocal functional approach
journal, August 1991
- Rapcewicz, K.; Ashcroft, N. W.
- Physical Review B, Vol. 44, Issue 8
Density-functional exchange-energy approximation with correct asymptotic behavior
journal, September 1988
- Becke, A. D.
- Physical Review A, Vol. 38, Issue 6
Quantum Monte Carlo simulations of solids
journal, January 2001
- Foulkes, W. M. C.; Mitas, L.; Needs, R. J.
- Reviews of Modern Physics, Vol. 73, Issue 1
Ice phases under ambient and high pressure: Insights from density functional theory
journal, June 2013
- Fang, Yuan; Xiao, Bing; Tao, Jianmin
- Physical Review B, Vol. 87, Issue 21
Dipolar Correlations and the Dielectric Permittivity of Water
journal, June 2007
- Sharma, Manu; Resta, Raffaele; Car, Roberto
- Physical Review Letters, Vol. 98, Issue 24
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
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
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
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
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
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
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
Improvement in hydrogen bond description using van der Waals-corrected DFT: The case of small water clusters
journal, June 2009
- Silvestrelli, Pier Luigi
- Chemical Physics Letters, Vol. 475, Issue 4-6
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
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
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
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
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
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
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
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
Nuclear Quantum Effects in Water
journal, July 2008
- Morrone, Joseph A.; Car, Roberto
- Physical Review Letters, Vol. 101, Issue 1
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
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
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
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
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
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
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
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
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
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
Selected crystallization of water as a function of size
journal, April 2006
- Zhang, W. X.; He, C.; Lian, J. S.
- Chemical Physics Letters, Vol. 421, Issue 1-3
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
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
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
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
Improved adsorption energetics within density-functional theory using revised Perdew-Burke-Ernzerhof functionals
journal, March 1999
- Hammer, B.; Hansen, L. B.; Nørskov, J. K.
- Physical Review B, Vol. 59, Issue 11
Accurate and Efficient Method for Many-Body van der Waals Interactions
journal, June 2012
- Tkatchenko, Alexandre; DiStasio, Robert A.; Car, Roberto
- Physical Review Letters, Vol. 108, Issue 23
Hydrogen-Bond Topology and the Ice and Ice Proton-Ordering Phase Transitions
journal, April 2005
- Singer, Sherwin J.; Kuo, Jer-Lai; Hirsch, Tomas K.
- Physical Review Letters, Vol. 94, Issue 13
van der Waals density functional study of energetic, structural, and vibrational properties of small water clusters and ice
journal, July 2011
- Kolb, Brian; Thonhauser, T.
- Physical Review B, Vol. 84, Issue 4
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
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
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
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
Ground State of the Electron Gas by a Stochastic Method
journal, August 1980
- Ceperley, D. M.; Alder, B. J.
- Physical Review Letters, Vol. 45, Issue 7, p. 566-569
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
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
Development of transferable interaction models for water. IV. A flexible, all-atom polarizable potential (TTM2-F) based on geometry dependent charges derived from an ab initio monomer dipole moment surface
journal, January 2002
- Burnham, C. J.; Xantheas, S. S.
- The Journal of Chemical Physics, Vol. 116, Issue 12
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
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
Self-interaction correction to density-functional approximations for many-electron systems
journal, May 1981
- Perdew, J. P.; Zunger, Alex
- Physical Review B, Vol. 23, Issue 10, p. 5048-5079
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
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
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
Density functional theory simulations of water–metal interfaces: waltzing waters, a novel 2D ice phase, and more
journal, September 2006
- Michaelides, A.
- Applied Physics A, Vol. 85, Issue 4
Quantum Differences between Heavy and Light Water
journal, August 2008
- Soper, A. K.; Benmore, C. J.
- Physical Review Letters, Vol. 101, Issue 6
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
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
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
Electronic and nuclear quantum effects on the ice XI/ice Ih phase transition
journal, October 2015
- Pamuk, Betül; Allen, Philip B.; Fernández-Serra, M. -V.
- Physical Review B, Vol. 92, Issue 13
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
Machine-learning approach for one- and two-body corrections to density functional theory: Applications to molecular and condensed water
journal, August 2013
- Bartók, Albert P.; Gillan, Michael J.; Manby, Frederick R.
- Physical Review B, Vol. 88, Issue 5
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
Intermolecular Dynamical Charge Fluctuations in Water: A Signature of the H-Bond Network
journal, October 2005
- Sharma, Manu; Resta, Raffaele; Car, Roberto
- Physical Review Letters, Vol. 95, Issue 18
O hydrogen bonding in density-functional theory
journal, April 1997
- Hamann, D. R.
- Physical Review B, Vol. 55, Issue 16
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
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
Ice XV: A New Thermodynamically Stable Phase of Ice
journal, September 2009
- Salzmann, Christoph G.; Radaelli, Paolo G.; Mayer, Erwin
- Physical Review Letters, Vol. 103, Issue 10
The Water Trimer
journal, September 2003
- Keutsch, Frank N.; Cruzan, Jeffery D.; Saykally, Richard J.
- ChemInform, Vol. 34, Issue 39
Quantum dissipation driven by electron transfer within a single molecule investigated with atomic force microscopy
journal, March 2020
- Berger, Jan; Ondráček, Martin; Stetsovych, Oleksandr
- Nature Communications, Vol. 11, Issue 1
Computational exploration of copper catalyzed vinylogous aerobic oxidation of unsaturated compounds
journal, January 2021
- Wang, Ting; Zhou, Yu; Xu, Yao
- Scientific Reports, Vol. 11, Issue 1
The influence of temperature and density functional models in ab initio molecular dynamics simulation of liquid water
text, January 2005
- VandeVondele, J.; Mohamed, F.; Krack, M.
- American Institute of Physics
Two- and three-body interatomic dispersion energy contributions to binding in molecules and solids
text, January 2010
- Von Lilienfeld, O. Anatole; Tkatchenko, Alexandre
- AIP Publishing
Improved Density Functionals for Water.
journal, November 2005
- Dahlke, Erin E.; Truhlar, Donald G.
- ChemInform, Vol. 36, Issue 48
Isobaric−Isothermal Molecular Dynamics Simulations Utilizing Density Functional Theory: An Assessment of the Structure and Density of Water at Near-Ambient Conditions
text, January 2009
- Schmidt, J.; VandeVondele, J.; Kuo, I. F. William
- American Chemical Society
Isobaric-isothermal Monte Carlo simulations from first principles: Application to liquid water at ambient conditions
text, January 2005
- McGrath, M. J.; Siepmann, J. I.; Kuo, I. F. W.
- Wiley VCH
Liquid water from first principles: investigation of different sampling approaches
text, January 2004
- Kuo, I. F. W.; Mundy, C. J.; McGrath, M. J.
- American Chemical Society
Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density
text, January 1988
- Robert, Parr,; Chengteh, Lee,; Weitao, Yang,
- The University of North Carolina at Chapel Hill University Libraries
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
text, January 2012
- Lin, I-Chun; Seitsonen, Ari P.; Tavernelli, Ivano
- American Chemical Society
Popular Kohn-Sham density functionals strongly overestimate many-body interactions in van der Waals systems
text, January 2008
- Tkatchenko, Alexandre; Von Lilienfeld, O. Anatole
- American Physical Society
Gaussian Approximation Potentials: the accuracy of quantum mechanics, without the electrons
text, January 2009
- Bartók, Albert P.; Payne, Mike C.; Kondor, Risi
- arXiv
Density, structure and dynamics of water: the effect of Van der Waals interactions
text, January 2010
- Wang, Jue; Roman-Perez, G.; Soler, Jose M.
- arXiv
Toward a universal water model: First principles simulations from the dimer to the liquid phase
preprint, January 2012
- Babin, Volodymyr; Medders, Gregory R.; Paesani, Francesco
- arXiv
A molecular perspective of water at metal interfaces
text, January 2013
- Carrasco, Javier; Hodgson, Andrew; Michaelides, Angelos
- arXiv
A Transferable H2O Interaction Potential Based on a Single Center Multipole Expansion: SCME
text, January 2013
- Wikfeldt, K. T.; Batista, E. R.; Vila, F. D.
- arXiv
Electronic and Nuclear Quantum Effects on the Ice XI/Ice Ih Phase Transition
text, January 2015
- Pamuk, Betül; Allen, Philip B.; Fernández-Serra, M. -V.
- arXiv
Works referencing / citing this record:
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
Ion Association in Lanthanide Chloride Solutions
journal, May 2019
- Finney, Aaron R.; Lectez, Sébastien; Freeman, Colin L.
- Chemistry – A European Journal
Surface premelting of water ice
journal, February 2019
- Slater, Ben; Michaelides, Angelos
- Nature Reviews Chemistry, Vol. 3, Issue 3
Violations of Löwenstein's rule in zeolites
journal, January 2017
- Fletcher, Rachel E.; Ling, Sanliang; Slater, Ben
- Chem. Sci., Vol. 8, Issue 11
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
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
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
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
On the accuracy of the MB-pol many-body potential for water: Interaction energies, vibrational frequencies, and classical thermodynamic and dynamical properties from clusters to liquid water and ice
journal, November 2016
- Reddy, Sandeep K.; Straight, Shelby C.; Bajaj, Pushp
- The Journal of Chemical Physics, Vol. 145, Issue 19
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
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
Absolute proton hydration free energy, surface potential of water, and redox potential of the hydrogen electrode from first principles: QM/MM MD free-energy simulations of sodium and potassium hydration
journal, June 2018
- Hofer, Thomas S.; Hünenberger, Philippe H.
- The Journal of Chemical Physics, Vol. 148, Issue 22
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
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
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
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
Designing an All-Carbon Membrane for Water Desalination
journal, August 2019
- Tománek, David; Kyrylchuk, Andrii
- Physical Review Applied, Vol. 12, Issue 2
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
Exploring water radiolysis in proton cancer therapy: Time-dependent, non-adiabatic simulations of H+ + (H2O)1-6
journal, April 2017
- Privett, Austin J.; Teixeira, Erico S.; Stopera, Christopher
- PLOS ONE, Vol. 12, Issue 4
Sampling Potential Energy Surfaces in the Condensed Phase with Many‐Body Electronic Structure Methods
journal, November 2019
- Rybkin, Vladimir V.
- Chemistry – A European Journal, Vol. 26, Issue 2
Ab initio simulations of liquid electrolytes for energy conversion and storage
journal, October 2018
- Pham, Tuan Anh
- International Journal of Quantum Chemistry, Vol. 119, Issue 1
Recent advances in quantum‐mechanical molecular dynamics simulations of proton transfer mechanism in various water‐based environments
journal, May 2019
- Sakti, Aditya W.; Nishimura, Yoshifumi; Nakai, Hiromi
- WIREs Computational Molecular Science, Vol. 10, Issue 1
Density functional theory meta GGA study of water adsorption in MIL-53(Cr)
journal, July 2019
- Cockayne, E.
- Powder Diffraction, Vol. 34, Issue 3
Hydroxide diffuses slower than hydronium in water because its solvated structure inhibits correlated proton transfer
journal, March 2018
- Chen, Mohan; Zheng, Lixin; Santra, Biswajit
- Nature Chemistry, Vol. 10, Issue 4
The effect of water on the validity of Löwenstein's rule
journal, January 2019
- Heard, Christopher J.; Grajciar, Lukáš; Nachtigall, Petr
- Chemical Science, Vol. 10, Issue 22
The excess proton at the air-water interface: The role of instantaneous liquid interfaces
journal, June 2017
- Giberti, Federico; Hassanali, Ali A.
- The Journal of Chemical Physics, Vol. 146, Issue 24
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
Ensemble first-principles molecular dynamics simulations of water using the SCAN meta-GGA density functional
journal, October 2019
- LaCount, Michael D.; Gygi, François
- The Journal of Chemical Physics, Vol. 151, Issue 16
The quantum nature of hydrogen
journal, January 2019
- Fang, Wei; Chen, Ji; Feng, Yexin
- International Reviews in Physical Chemistry, Vol. 38, Issue 1
Predictive Simulations of Ionization Energies of Solvated Halide Ions with Relativistic Embedded Equation of Motion Coupled Cluster Theory
journal, December 2018
- Bouchafra, Yassine; Shee, Avijit; Réal, Florent
- Physical Review Letters, Vol. 121, Issue 26
Weakly bound water structure, bond valence saturation and water dynamics at the goethite (100) surface/aqueous interface: ab initio dynamical simulations
journal, March 2017
- Chen, Ying; Bylaska, Eric J.; Weare, John H.
- Geochemical Transactions, Vol. 18, Issue 1
A Comparison of QM/MM Simulations with and without the Drude Oscillator Model Based on Hydration Free Energies of Simple Solutes
journal, October 2018
- König, Gerhard; Pickard, Frank; Huang, Jing
- Molecules, Vol. 23, Issue 10
Mass density fluctuations in quantum and classical descriptions of liquid water
text, January 2017
- Galib, Mirza; Duignan, Timothy T.; Misteli, Yannick
- American Institute of Physics
Dynamics of the Bulk Hydrated Electron from Many‐Body Wave‐Function Theory
text, January 2019
- Wilhelm, Jan; VandeVondele, Joost; Rybkin, Vladimir V.
- Wiley-VCH Verlag
DFT performance in the IQA energy partition of small water clusters
journal, November 2019
- Jiménez-Grávalos, Fernando; Casals-Sainz, José Luis; Francisco, Evelio
- Theoretical Chemistry Accounts, Vol. 139, Issue 1
Note: Assessment of the SCAN+rVV10 functional for the structure of liquid water
journal, December 2017
- Wiktor, Julia; Ambrosio, Francesco; Pasquarello, Alfredo
- The Journal of Chemical Physics, Vol. 147, Issue 21
Vibrational spectroscopy of hydroxylated α-Al 2 O 3 (0001) surfaces with and without water: An ab initio molecular dynamics study
journal, July 2018
- Melani, Giacomo; Nagata, Yuki; Wirth, Jonas
- The Journal of Chemical Physics, Vol. 149, Issue 1
Understanding non-covalent interactions in larger molecular complexes from first principles
journal, January 2019
- Al-Hamdani, Yasmine S.; Tkatchenko, Alexandre
- The Journal of Chemical Physics, Vol. 150, Issue 1
Water adsorption on bimetallic PtRu/Pt(111) surface alloys
journal, October 2016
- Fischer, Julia M.; Mahlberg, David; Roman, Tanglaw
- Proceedings of the Royal Society A: Mathematical, Physical and Engineering Sciences, Vol. 472, Issue 2194
Modelling pH and potential in dynamic structures of the water/Pt(111) interface on the atomic scale
journal, January 2017
- Hansen, Martin Hangaard; Nilsson, Anders; Rossmeisl, Jan
- Physical Chemistry Chemical Physics, Vol. 19, Issue 34
Using a monomer potential energy surface to perform approximate path integral molecular dynamics simulation of ab initio water at near-zero added cost
journal, January 2019
- Elton, Daniel C.; Fritz, Michelle; Fernández-Serra, Marivi
- Physical Chemistry Chemical Physics, Vol. 21, Issue 1
Detailed crystallographic analysis of the ice VI to ice XV hydrogen ordering phase transition
journal, November 2016
- Salzmann, Christoph G.; Slater, Ben; Radaelli, Paolo G.
- The Journal of Chemical Physics, Vol. 145, Issue 20
Mass density fluctuations in quantum and classical descriptions of liquid water
journal, June 2017
- Galib, Mirza; Duignan, Timothy T.; Misteli, Yannick
- The Journal of Chemical Physics, Vol. 146, Issue 24
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
Pressure dependence of structural properties of ice VII: An ab initio molecular-dynamics study
journal, May 2018
- Futera, Zdenek; English, Niall J.
- The Journal of Chemical Physics, Vol. 148, Issue 20
Importance of van der Waals effects on the hydration of metal ions from the Hofmeister series
journal, March 2019
- Zhou, Liying; Xu, Jianhang; Xu, Limei
- The Journal of Chemical Physics, Vol. 150, Issue 12
A proposal for the structure of high- and low-density fluctuations in liquid water
journal, July 2019
- Camisasca, Gaia; Schlesinger, Daniel; Zhovtobriukh, Iurii
- The Journal of Chemical Physics, Vol. 151, Issue 3
Local initiation conditions for water autoionization
journal, April 2018
- Moqadam, Mahmoud; Lervik, Anders; Riccardi, Enrico
- Proceedings of the National Academy of Sciences, Vol. 115, Issue 20
Water agglomerates on Fe 3 O 4 (001)
journal, June 2018
- Meier, Matthias; Hulva, Jan; Jakub, Zdeněk
- Proceedings of the National Academy of Sciences, Vol. 115, Issue 25
Contribution of the density-functional-based tight-binding scheme to the description of water clusters: methods, applications and extension to bulk systems
journal, December 2018
- Simon, A.; Rapacioli, M.; Michoulier, E.
- Molecular Simulation, Vol. 45, Issue 4-5
Dynamics of the Bulk Hydrated Electron from Many‐Body Wave‐Function Theory
text, January 2019
- Wilhelm, Jan; VandeVondele, Joost; Rybkin, Vladimir V.
- ETH Zurich
Modelling heterogeneous interfaces for solar water splitting
journal, January 2017
- Pham, Tuan Anh; Ping, Yuan; Galli, Giulia
- Nature Materials, Vol. 16, Issue 4
Importance of zero-point energy for crystalline ice phases: A comparison of force fields and density functional theory
journal, June 2019
- Rasti, Soroush; Meyer, Jörg
- The Journal of Chemical Physics, Vol. 150, Issue 23
Interaction between water and carbon nanostructures: How good are current density functional approximations?
journal, October 2019
- Brandenburg, Jan Gerit; Zen, Andrea; Alfè, Dario
- The Journal of Chemical Physics, Vol. 151, Issue 16
Sampling Potential Energy Surfaces in the Condensed Phase with Many‐Body Electronic Structure Methods
text, January 2020
- Rybkin, Vladimir V.
- Wiley-VCH Verlag
Structural, electronic, and dynamical properties of liquid water by ab initio molecular dynamics based on SCAN functional within the canonical ensemble
journal, April 2018
- Zheng, Lixin; Chen, Mohan; Sun, Zhaoru
- The Journal of Chemical Physics, Vol. 148, Issue 16
The role of nuclear quantum effects in the relative stability of hexagonal and cubic ice
journal, October 2019
- Buxton, Samuel J.; Quigley, David; Habershon, Scott
- The Journal of Chemical Physics, Vol. 151, Issue 14
Accurate calculation of zero point energy from molecular dynamics simulations of liquids and their mixtures
journal, December 2019
- Tiwari, A.; Honingh, C.; Ensing, B.
- The Journal of Chemical Physics, Vol. 151, Issue 24
Evidence for stable square ice from quantum Monte Carlo
journal, December 2016
- Chen, Ji; Zen, Andrea; Brandenburg, Jan Gerit
- Physical Review B, Vol. 94, Issue 22
First-Principles Free-Energy Barriers for Photoelectrochemical Surface Reactions: Proton Abstraction at
journal, December 2016
- Stecher, Thomas; Reuter, Karsten; Oberhofer, Harald
- Physical Review Letters, Vol. 117, Issue 27
Stability-Ranking of Crystalline Ice Polymorphs Using Density-Functional Theory
journal, January 2020
- Samanta, Pralok K.; Burnham, Christian J.; English, Niall J.
- Crystals, Vol. 10, Issue 1
The Excess Proton at the Air-Water Interface: The Role of Instantaneous Liquid Interfaces
text, January 2017
- Giberti, Federico; Hassanali, Ali A.
- arXiv
Ab initio theory and modeling of water
text, January 2017
- Chen, Mohan; Ko, Hsin-Yu; Remsing, Richard C.
- arXiv
Interaction between water and carbon nanostructures: How good are current density functional approximations?
preprint, January 2019
- Brandenburg, Jan Gerit; Zen, Andrea; Alfè, Dario
- arXiv