Structure and dynamics of aqueous solutions from PBE-based first-principles molecular dynamics simulations

Pham, Tuan Anh; Ogitsu, Tadashi; Lau, Edmond Y.; Schwegler, Eric

doi:10.1063/1.4964865

Title: Structure and dynamics of aqueous solutions from PBE-based first-principles molecular dynamics simulations

Journal Article · Mon Oct 17 00:00:00 EDT 2016 · Journal of Chemical Physics

DOI:https://doi.org/10.1063/1.4964865· OSTI ID:1368013

Pham, Tuan Anh ^[1];

^[1]; Lau, Edmond Y. ^[1]; Schwegler, Eric ^[1]

Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)

Establishing an accurate and predictive computational framework for the description of complex aqueous solutions is an ongoing challenge for density functional theory based first-principles molecular dynamics (FPMD) simulations. In this context, important advances have been made in recent years, including the development of sophisticated exchange-correlation functionals. On the other hand, simulations based on simple generalized gradient approximation (GGA) functionals remain an active field, particularly in the study of complex aqueous solutions due to a good balance between the accuracy, computational expense, and the applicability to a wide range of systems. In such simulations we often perform them at elevated temperatures to artificially “correct” for GGA inaccuracies in the description of liquid water; however, a detailed understanding of how the choice of temperature affects the structure and dynamics of other components, such as solvated ions, is largely unknown. In order to address this question, we carried out a series of FPMD simulations at temperatures ranging from 300 to 460 K for liquid water and three representative aqueous solutions containing solvated Na⁺, K⁺, and Cl^- ions. We show that simulations at 390–400 K with the Perdew-Burke-Ernzerhof (PBE) exchange-correlation functional yield water structure and dynamics in good agreement with experiments at ambient conditions. Simultaneously, this computational setup provides ion solvation structures and ion effects on water dynamics consistent with experiments. These results suggest that an elevated temperature around 390–400 K with the PBE functional can be used for the description of structural and dynamical properties of liquid water and complex solutions with solvated ions at ambient conditions.

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Research Organization:: Lawrence Livermore National Laboratory (LLNL), Livermore, CA (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

Grant/Contract Number:: AC52-07NA27344; SC0008938

OSTI ID:: 1368013

Alternate ID(s):: OSTI ID: 1329080

Report Number(s):: LLNL-JRNL-704365

Journal Information:: Journal of Chemical Physics, Vol. 145, Issue 15; ISSN 0021-9606

Publisher:: American Institute of Physics (AIP)Copyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 36 works

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References (89)

Generalized Gradient Approximation Made Simple Perdew, John P.; Burke, Kieron; Ernzerhof, Matthias Physical Review Letters, Vol. 77, Issue 18, p. 3865-3868 https://doi.org/10.1103/PhysRevLett.77.3865	journal	October 1996
Ab initio molecular dynamics study of water at constant pressure using converged basis sets and empirical dispersion corrections Ma, Zhonghua; Zhang, Yanli; Tuckerman, Mark E. The Journal of Chemical Physics, Vol. 137, Issue 4 https://doi.org/10.1063/1.4736712	journal	July 2012
Photoelectron Spectra of Aqueous Solutions from First Principles Gaiduk, Alex P.; Govoni, Marco; Seidel, Robert Journal of the American Chemical Society, Vol. 138, Issue 22 https://doi.org/10.1021/jacs.6b00225	journal	May 2016
First-Principle Analysis of the IR Stretching Band of Liquid Water Zhang, Cui; Donadio, Davide; Galli, Giulia The Journal of Physical Chemistry Letters, Vol. 1, Issue 9 https://doi.org/10.1021/jz100232z	journal	April 2010
Self-Diffusion and Viscosity in Electrolyte Solutions Kim, Jun Soo; Wu, Zhe; Morrow, Andrew R. The Journal of Physical Chemistry B, Vol. 116, Issue 39 https://doi.org/10.1021/jp306847t	journal	September 2012
Alumina(0001)/Water Interface: Structural Properties and Infrared Spectra from First-Principles Molecular Dynamics Simulations Huang, Patrick; Pham, Tuan Anh; Galli, Giulia The Journal of Physical Chemistry C, Vol. 118, Issue 17 https://doi.org/10.1021/jp4123002	journal	April 2014
Van der Waals density functionals applied to solids Klimeš, Jiří; Bowler, David R.; Michaelides, Angelos Physical Review B, Vol. 83, Issue 19 https://doi.org/10.1103/PhysRevB.83.195131	journal	May 2011
Molecular Simulation Analysis and X-ray Absorption Measurement of Ca ²⁺ , K ⁺ and Cl ^- Ions in Solution Dang, Liem X.; Schenter, Gregory K.; Glezakou, Vassiliki-Alexandra The Journal of Physical Chemistry B, Vol. 110, Issue 47 https://doi.org/10.1021/jp064661f	journal	November 2006
Hydration of Sodium, Potassium, and Chloride Ions in Solution and the Concept of Structure Maker/Breaker Mancinelli, R.; Botti, A.; Bruni, F. The Journal of Physical Chemistry B, Vol. 111, Issue 48 https://doi.org/10.1021/jp075913v	journal	December 2007
Role of Charge Transfer in Water Diffusivity in Aqueous Ionic Solutions Yao, Yi; Kanai, Yosuke; Berkowitz, Max L. The Journal of Physical Chemistry Letters, Vol. 5, Issue 15 https://doi.org/10.1021/jz501238v	journal	July 2014
On the phase diagram of water with density functional theory potentials: The melting temperature of ice Ih with the Perdew–Burke–Ernzerhof and Becke–Lee–Yang–Parr functionals Yoo, Soohaeng; Zeng, Xiao Cheng; Xantheas, Sotiris S. The Journal of Chemical Physics, Vol. 130, Issue 22 https://doi.org/10.1063/1.3153871	journal	June 2009
Aligning electronic energy levels at the ${TiO}_{2} / H_{2} O$ interface Cheng, Jun; Sprik, Michiel Physical Review B, Vol. 82, Issue 8 https://doi.org/10.1103/PhysRevB.82.081406	journal	August 2010
Development of a “First Principles” Water Potential with Flexible Monomers: Dimer Potential Energy Surface, VRT Spectrum, and Second Virial Coefficient Babin, Volodymyr; Leforestier, Claude; Paesani, Francesco Journal of Chemical Theory and Computation, Vol. 9, Issue 12 https://doi.org/10.1021/ct400863t	journal	November 2013
The structure of aqueous sodium hydroxide solutions: A combined solution x-ray diffraction and simulation study Megyes, Tünde; Bálint, Szabolcs; Grósz, Tamás The Journal of Chemical Physics, Vol. 128, Issue 4 https://doi.org/10.1063/1.2821956	journal	January 2008
Chemical accuracy for the van der Waals density functional Klimeš, Jiří; Bowler, David R.; Michaelides, Angelos Journal of Physics: Condensed Matter, Vol. 22, Issue 2 https://doi.org/10.1088/0953-8984/22/2/022201	journal	December 2009
Nuclear Quantum Effects in Water and Aqueous Systems: Experiment, Theory, and Current Challenges Ceriotti, Michele; Fang, Wei; Kusalik, Peter G. Chemical Reviews, Vol. 116, Issue 13 https://doi.org/10.1021/acs.chemrev.5b00674	journal	April 2016
Density, structure, and dynamics of water: The effect of van der Waals interactions Wang, Jue; Román-Pérez, G.; Soler, Jose M. The Journal of Chemical Physics, Vol. 134, Issue 2 https://doi.org/10.1063/1.3521268	journal	January 2011
Salt Solutions in Carbon Nanotubes: The Role of Cation−π Interactions Pham, Tuan Anh; Mortuza, S. M. Golam; Wood, Brandon C. The Journal of Physical Chemistry C, Vol. 120, Issue 13 https://doi.org/10.1021/acs.jpcc.5b12245	journal	March 2016
Electron distribution in water Badyal, Y. S.; Saboungi, M. -L.; Price, D. L. The Journal of Chemical Physics, Vol. 112, Issue 21 https://doi.org/10.1063/1.481541	journal	June 2000
Water at Interfaces Björneholm, Olle; Hansen, Martin H.; Hodgson, Andrew Chemical Reviews, Vol. 116, Issue 13 https://doi.org/10.1021/acs.chemrev.6b00045	journal	April 2016
Influence of Ions on Water Diffusion—A Neutron Scattering Study Ben Ishai, Paul; Mamontov, Eugene; Nickels, Jonathan D. The Journal of Physical Chemistry B, Vol. 117, Issue 25 https://doi.org/10.1021/jp4030415	journal	June 2013
Towards an assessment of the accuracy of density functional theory for first principles simulations of water. II Schwegler, Eric; Grossman, Jeffrey C.; Gygi, François The Journal of Chemical Physics, Vol. 121, Issue 11 https://doi.org/10.1063/1.1782074	journal	September 2004
Nuclear Quantum Effects in Water: A Multiscale Study Fritsch, Sebastian; Potestio, Raffaello; Donadio, Davide Journal of Chemical Theory and Computation, Vol. 10, Issue 2 https://doi.org/10.1021/ct4010504	journal	January 2014
Interfacial Effects on the Band Edges of Functionalized Si Surfaces in Liquid Water Pham, Tuan Anh; Lee, Donghwa; Schwegler, Eric Journal of the American Chemical Society, Vol. 136, Issue 49 https://doi.org/10.1021/ja5079865	journal	November 2014
Static and dynamical properties of heavy water at ambient conditions from first-principles molecular dynamics Sit, P. H. -L.; Marzari, Nicola The Journal of Chemical Physics, Vol. 122, Issue 20 https://doi.org/10.1063/1.1908913	journal	May 2005
CHARMM: The biomolecular simulation program Brooks, B. R.; Brooks, C. L.; Mackerell, A. D. Journal of Computational Chemistry, Vol. 30, Issue 10 https://doi.org/10.1002/jcc.21287	journal	July 2009
Hydrogen-Bond Dynamics of Water at the Interface with InP/GaP(001) and the Implications for Photoelectrochemistry Wood, Brandon C.; Schwegler, Eric; Choi, Woon Ih Journal of the American Chemical Society, Vol. 135, Issue 42 https://doi.org/10.1021/ja403850s	journal	October 2013
Communication: Electronic structure of the solvated chloride anion from first principles molecular dynamics Zhang, Cui; Pham, Tuan Anh; Gygi, François The Journal of Chemical Physics, Vol. 138, Issue 18 https://doi.org/10.1063/1.4804621	journal	May 2013
Structural and electronic properties of aqueous NaCl solutions from ab initio molecular dynamics simulations with hybrid density functionals Gaiduk, Alex P.; Zhang, Cui; Gygi, François Chemical Physics Letters, Vol. 604 https://doi.org/10.1016/j.cplett.2014.04.037	journal	June 2014
Unified Approach for Molecular Dynamics and Density-Functional Theory Car, R.; Parrinello, M. Physical Review Letters, Vol. 55, Issue 22 https://doi.org/10.1103/PhysRevLett.55.2471	journal	November 1985
Development of a “First Principles” Water Potential with Flexible Monomers. II: Trimer Potential Energy Surface, Third Virial Coefficient, and Small Clusters Babin, Volodymyr; Medders, Gregory R.; Paesani, Francesco Journal of Chemical Theory and Computation, Vol. 10, Issue 4 https://doi.org/10.1021/ct500079y	journal	March 2014
Self-diffusion in normal and heavy water in the range 1-45.deg. Mills, R. The Journal of Physical Chemistry, Vol. 77, Issue 5 https://doi.org/10.1021/j100624a025	journal	March 1973
Methods of photoelectrode characterization with high spatial and temporal resolution Esposito, Daniel V.; Baxter, Jason B.; John, Jimmy Energy & Environmental Science, Vol. 8, Issue 10 https://doi.org/10.1039/C5EE00835B	journal	January 2015
Electronic Structure of Aqueous Sulfuric Acid from First-Principles Simulations with Hybrid Functionals Wan, Quan; Spanu, Leonardo; Gygi, Francois The Journal of Physical Chemistry Letters, Vol. 5, Issue 15 https://doi.org/10.1021/jz501168p	journal	July 2014
Insights into Current Limitations of Density Functional Theory Cohen, A. J.; Mori-Sanchez, P.; Yang, W. Science, Vol. 321, Issue 5890 https://doi.org/10.1126/science.1158722	journal	August 2008
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 Lin, I-Chun; Seitsonen, Ari P.; Tavernelli, Ivano Journal of Chemical Theory and Computation, Vol. 8, Issue 10 https://doi.org/10.1021/ct3001848	journal	March 2012
Efficient pseudopotentials for plane-wave calculations Troullier, N.; Martins, José Luriaas Physical Review B, Vol. 43, Issue 3 https://doi.org/10.1103/PhysRevB.43.1993	journal	January 1991
Probing the electronic structure of liquid water with many-body perturbation theory Pham, T. Anh; Zhang, Cui; Schwegler, Eric Physical Review B, Vol. 89, Issue 6 https://doi.org/10.1103/PhysRevB.89.060202	journal	February 2014
Local Effects in the X-ray Absorption Spectrum of Salt Water Kulik, Heather J.; Marzari, Nicola; Correa, Alfredo A. The Journal of Physical Chemistry B, Vol. 114, Issue 29 https://doi.org/10.1021/jp103526y	journal	July 2010
Room temperature compressibility and diffusivity of liquid water from first principles Corsetti, Fabiano; Artacho, Emilio; Soler, José M. The Journal of Chemical Physics, Vol. 139, Issue 19 https://doi.org/10.1063/1.4832141	journal	November 2013
Dispersion corrected RPBE studies of liquid water Forster-Tonigold, Katrin; Groß, Axel The Journal of Chemical Physics, Vol. 141, Issue 6 https://doi.org/10.1063/1.4892400	journal	August 2014
The ionization potential of aqueous hydroxide computed using many-body perturbation theory Opalka, Daniel; Pham, Tuan Anh; Sprik, Michiel The Journal of Chemical Physics, Vol. 141, Issue 3 https://doi.org/10.1063/1.4887259	journal	July 2014
Self-consistent hybrid functional for condensed systems Skone, Jonathan H.; Govoni, Marco; Galli, Giulia Physical Review B, Vol. 89, Issue 19 https://doi.org/10.1103/PhysRevB.89.195112	journal	May 2014
The individual and collective effects of exact exchange and dispersion interactions on the ab initio structure of liquid water DiStasio, Robert A.; Santra, Biswajit; Li, Zhaofeng The Journal of Chemical Physics, Vol. 141, Issue 8 https://doi.org/10.1063/1.4893377	journal	August 2014
Reversible redox reaction and water configuration on a positively charged platinum surface: first principles molecular dynamics simulation Ikeshoji, Tamio; Otani, Minoru; Hamada, Ikutaro Physical Chemistry Chemical Physics, Vol. 13, Issue 45 https://doi.org/10.1039/c1cp21969c	journal	January 2011
Improving accuracy and efficiency of calculations of photoemission spectra within the many-body perturbation theory Nguyen, Huy-Viet; Pham, T. Anh; Rocca, Dario Physical Review B, Vol. 85, Issue 8 https://doi.org/10.1103/PhysRevB.85.081101	journal	February 2012
Quantum nature of the hydrogen bond Li, X. -Z.; Walker, B.; Michaelides, A. Proceedings of the National Academy of Sciences, Vol. 108, Issue 16 https://doi.org/10.1073/pnas.1016653108	journal	April 2011
Ab initio molecular dynamics simulation of the solvation and transport of hydronium and hydroxyl ions in water Tuckerman, M.; Laasonen, K.; Sprik, M. The Journal of Chemical Physics, Vol. 103, Issue 1 https://doi.org/10.1063/1.469654	journal	July 1995
Higher-accuracy van der Waals density functional Lee, Kyuho; Murray, Éamonn D.; Kong, Lingzhu Physical Review B, Vol. 82, Issue 8 https://doi.org/10.1103/PhysRevB.82.081101	journal	August 2010
On the electronic structure of liquid water: Facts and reflections Bernas, Annette; Ferradini, Christiane; Jay-Gerin, Jean-Paul Chemical Physics, Vol. 222, Issue 2-3 https://doi.org/10.1016/S0301-0104(97)00213-9	journal	October 1997
Electronic Energy Levels and Band Alignment for Aqueous Phenol and Phenolate from First Principles Opalka, Daniel; Pham, Tuan Anh; Sprik, Michiel The Journal of Physical Chemistry B, Vol. 119, Issue 30 https://doi.org/10.1021/acs.jpcb.5b04189	journal	July 2015
Estimating Error in Diffusion Coefficients Derived from Molecular Dynamics Simulations Pranami, Gaurav; Lamm, Monica H. Journal of Chemical Theory and Computation, Vol. 11, Issue 10 https://doi.org/10.1021/acs.jctc.5b00574	journal	September 2015
Liquid Water from First Principles: Investigation of Different Sampling Approaches Kuo, I-Feng W.; Mundy, Christopher J.; McGrath, Matthew J. The Journal of Physical Chemistry B, Vol. 108, Issue 34 https://doi.org/10.1021/jp047788i	journal	August 2004
‘‘ Ab initio ’’ liquid water Laasonen, K.; Sprik, M.; Parrinello, M. The Journal of Chemical Physics, Vol. 99, Issue 11 https://doi.org/10.1063/1.465574	journal	December 1993
Role of van der Waals corrections in first principles simulations of alkali metal ions in aqueous solutions Ikeda, Takashi; Boero, Mauro The Journal of Chemical Physics, Vol. 143, Issue 19 https://doi.org/10.1063/1.4935932	journal	November 2015
A Parameter as an Indicator for Water−Water Association in Solutions of Strong Electrolytes ^† Müller, K. J.; Hertz, H. G. The Journal of Physical Chemistry, Vol. 100, Issue 4 https://doi.org/10.1021/jp951303w	journal	January 1996
Isobaric−Isothermal Molecular Dynamics Simulations Utilizing Density Functional Theory: An Assessment of the Structure and Density of Water at Near-Ambient Conditions Schmidt, Jochen; VandeVondele, Joost; Kuo, I. -F. William The Journal of Physical Chemistry B, Vol. 113, Issue 35 https://doi.org/10.1021/jp901990u	journal	September 2009
System-Size Dependence of Diffusion Coefficients and Viscosities from Molecular Dynamics Simulations with Periodic Boundary Conditions Yeh, In-Chul; Hummer, Gerhard The Journal of Physical Chemistry B, Vol. 108, Issue 40 https://doi.org/10.1021/jp0477147	journal	October 2004
Perspective: Advances and challenges in treating van der Waals dispersion forces in density functional theory Klimeš, Jiří; Michaelides, Angelos The Journal of Chemical Physics, Vol. 137, Issue 12 https://doi.org/10.1063/1.4754130	journal	September 2012
Probing the structural and dynamical properties of liquid water with models including non-local electron correlation Del Ben, Mauro; Hutter, Jürg; VandeVondele, Joost The Journal of Chemical Physics, Vol. 143, Issue 5 https://doi.org/10.1063/1.4927325	journal	August 2015
Isobaric first-principles molecular dynamics of liquid water with nonlocal van der Waals interactions Miceli, Giacomo; de Gironcoli, Stefano; Pasquarello, Alfredo The Journal of Chemical Physics, Vol. 142, Issue 3 https://doi.org/10.1063/1.4905333	journal	January 2015
Pressure and temperature dependence of self-diffusion in water Krynicki, Kazimierz; Green, Christopher D.; Sawyer, David W. Faraday Discussions of the Chemical Society, Vol. 66 https://doi.org/10.1039/dc9786600199	journal	January 1978
Structural and Vibrational Properties of Liquid Water from van der Waals Density Functionals Zhang, Cui; Wu, Jun; Galli, Giulia Journal of Chemical Theory and Computation, Vol. 7, Issue 10 https://doi.org/10.1021/ct200329e	journal	August 2011
The influence of temperature and density functional models in ab initio molecular dynamics simulation of liquid water VandeVondele, Joost; Mohamed, Fawzi; Krack, Matthias The Journal of Chemical Physics, Vol. 122, Issue 1 https://doi.org/10.1063/1.1828433	journal	January 2005
Communication: Modeling of concentration dependent water diffusivity in ionic solutions: Role of intermolecular charge transfer Yao, Yi; Berkowitz, Max L.; Kanai, Yosuke The Journal of Chemical Physics, Vol. 143, Issue 24 https://doi.org/10.1063/1.4938083	journal	December 2015
Surface Chemistry of GaP(001) and InP(001) in Contact with Water Wood, Brandon C.; Schwegler, Eric; Choi, Woon Ih The Journal of Physical Chemistry C, Vol. 118, Issue 2 https://doi.org/10.1021/jp4098843	journal	December 2013
Van der Waals Density Functional for General Geometries Dion, M.; Rydberg, H.; Schröder, E. Physical Review Letters, Vol. 92, Issue 24 https://doi.org/10.1103/PhysRevLett.92.246401	journal	June 2004
First Principles Simulations of the Infrared Spectrum of Liquid Water Using Hybrid Density Functionals Zhang, Cui; Donadio, Davide; Gygi, François Journal of Chemical Theory and Computation, Vol. 7, Issue 5 https://doi.org/10.1021/ct2000952	journal	March 2011
Towards an assessment of the accuracy of density functional theory for first principles simulations of water Grossman, Jeffrey C.; Schwegler, Eric; Draeger, Erik W. The Journal of Chemical Physics, Vol. 120, Issue 1 https://doi.org/10.1063/1.1630560	journal	January 2004
First-Principles Study of the Infrared Spectra of the Ice Ih (0001) Surface Pham, T. Anh; Huang, P.; Schwegler, E. The Journal of Physical Chemistry A, Vol. 116, Issue 37 https://doi.org/10.1021/jp304249k	journal	September 2012
Hydration of alkali ions from first principles molecular dynamics revisited Ikeda, Takashi; Boero, Mauro; Terakura, Kiyoyuki The Journal of Chemical Physics, Vol. 126, Issue 3 https://doi.org/10.1063/1.2424710	journal	January 2007
Density functional theory with London dispersion corrections: Density functional theory with London dispersion corrections Grimme, Stefan Wiley Interdisciplinary Reviews: Computational Molecular Science, Vol. 1, Issue 2 https://doi.org/10.1002/wcms.30	journal	March 2011
Static and Dynamical Properties of Liquid Water from First Principles by a Novel Car−Parrinello-like Approach Kühne, Thomas D.; Krack, Matthias; Parrinello, Michele Journal of Chemical Theory and Computation, Vol. 5, Issue 2 https://doi.org/10.1021/ct800417q	journal	January 2009
Self-interaction correction to density-functional approximations for many-electron systems Perdew, J. P.; Zunger, Alex Physical Review B, Vol. 23, Issue 10, p. 5048-5079 https://doi.org/10.1103/PhysRevB.23.5048	journal	May 1981
Determination of Alkali and Halide Monovalent Ion Parameters for Use in Explicitly Solvated Biomolecular Simulations Joung, In Suk; Cheatham, Thomas E. The Journal of Physical Chemistry B, Vol. 112, Issue 30 https://doi.org/10.1021/jp8001614	journal	July 2008
Optimization algorithm for the generation of ONCV pseudopotentials Schlipf, Martin; Gygi, François Computer Physics Communications, Vol. 196 https://doi.org/10.1016/j.cpc.2015.05.011	journal	November 2015
Benchmark oxygen-oxygen pair-distribution function of ambient water from x-ray diffraction measurements with a wide Q -range Skinner, Lawrie B.; Huang, Congcong; Schlesinger, Daniel The Journal of Chemical Physics, Vol. 138, Issue 7 https://doi.org/10.1063/1.4790861	journal	February 2013
Quantum Differences between Heavy and Light Water Soper, A. K.; Benmore, C. J. Physical Review Letters, Vol. 101, Issue 6 https://doi.org/10.1103/PhysRevLett.101.065502	journal	August 2008
$G W$ calculations using the spectral decomposition of the dielectric matrix: Verification, validation, and comparison of methods Pham, T. Anh; Nguyen, Huy-Viet; Rocca, Dario Physical Review B, Vol. 87, Issue 15 https://doi.org/10.1103/PhysRevB.87.155148	journal	April 2013
Molecular dynamics simulation of a polymer chain in solution Dünweg, Burkhard; Kremer, Kurt The Journal of Chemical Physics, Vol. 99, Issue 9 https://doi.org/10.1063/1.465445	journal	November 1993
Modeling Molecular Interactions in Water: From Pairwise to Many-Body Potential Energy Functions Cisneros, Gerardo Andrés; Wikfeldt, Kjartan Thor; Ojamäe, Lars Chemical Reviews, Vol. 116, Issue 13 https://doi.org/10.1021/acs.chemrev.5b00644	journal	May 2016
Development of a “First-Principles” Water Potential with Flexible Monomers. III. Liquid Phase Properties Medders, Gregory R.; Babin, Volodymyr; Paesani, Francesco Journal of Chemical Theory and Computation, Vol. 10, Issue 8 https://doi.org/10.1021/ct5004115	journal	July 2014
The missing term in effective pair potentials Berendsen, H. J. C.; Grigera, J. R.; Straatsma, T. P. The Journal of Physical Chemistry, Vol. 91, Issue 24 https://doi.org/10.1021/j100308a038	journal	November 1987
Effect of Ions on the Structure of Water: Structure Making and Breaking Marcus, Yizhak Chemical Reviews, Vol. 109, Issue 3 https://doi.org/10.1021/cr8003828	journal	March 2009
Large Scale GW Calculations Govoni, Marco; Galli, Giulia Journal of Chemical Theory and Computation, Vol. 11, Issue 6 https://doi.org/10.1021/ct500958p	journal	May 2015
Ab initio molecular dynamics calculations of ion hydration free energies Leung, Kevin; Rempe, Susan B.; von Lilienfeld, O. Anatole The Journal of Chemical Physics, Vol. 130, Issue 20 https://doi.org/10.1063/1.3137054	journal	May 2009
Development and assessment of new exchange-correlation functionals Hamprecht, Fred A.; Cohen, Aron J.; Tozer, David J. The Journal of Chemical Physics, Vol. 109, Issue 15 https://doi.org/10.1063/1.477267	journal	October 1998
Nuclear quantum effects and hydrogen bond fluctuations in water Ceriotti, M.; Cuny, J.; Parrinello, M. Proceedings of the National Academy of Sciences, Vol. 110, Issue 39 https://doi.org/10.1073/pnas.1308560110	journal	September 2013
Perspective: How good is DFT for water? Gillan, Michael J.; Alfè, Dario; Michaelides, Angelos The Journal of Chemical Physics, Vol. 144, Issue 13 https://doi.org/10.1063/1.4944633	journal	April 2016

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