How Water’s Properties Are Encoded in Its Molecular Structure and Energies

Brini, Emiliano; Fennell, Christopher J.; Fernandez-Serra, Marivi; Hribar-Lee, Barbara; Lukšič, Miha; Dill, Ken A.

doi:10.1021/acs.chemrev.7b00259

Title: How Water’s Properties Are Encoded in Its Molecular Structure and Energies

Journal Article · Tue Sep 26 00:00:00 EDT 2017 · Chemical Reviews

DOI:https://doi.org/10.1021/acs.chemrev.7b00259· OSTI ID:1394872

Brini, Emiliano; Fennell, Christopher J. ^[1]; Fernandez-Serra, Marivi; Hribar-Lee, Barbara ^[2]; Lukšič, Miha ^[2];

Department of Chemistry, Oklahoma State University, Stillwater, Oklahoma 74078, United States
Faculty of Chemistry and Chemical Technology, University of Ljubljana, Večna pot 113, SI-1000 Ljubljana, Slovenia

How are water’s material properties encoded within the structure of the water molecule? This is pertinent to understanding Earth’s living systems, its materials, its geochemistry and geophysics, and a broad spectrum of its industrial chemistry. Water has distinctive liquid and solid properties: It is highly cohesive. It has volumetric anomalies—water’s solid (ice) floats on its liquid; pressure can melt the solid rather than freezing the liquid; heating can shrink the liquid. It has more solid phases than other materials. Its supercooled liquid has divergent thermodynamic response functions. Its glassy state is neither fragile nor strong. Its component ions—hydroxide and protons—diffuse much faster than other ions. Aqueous solvation of ions or oils entails large entropies and heat capacities. We review how these properties are encoded within water’s molecular structure and energies, as understood from theories, simulations, and experiments. Like simpler liquids, water molecules are nearly spherical and interact with each other through van der Waals forces. Unlike simpler liquids, water’s orientation-dependent hydrogen bonding leads to open tetrahedral cage-like structuring that contributes to its remarkable volumetric and thermal properties.

View Journal Article

Cite

Export

Save

Research Organization:: Stony Brook Univ., NY (United States)

Sponsoring Organization:: USDOE

Grant/Contract Number:: FG02-09ER16052; SC0001137

OSTI ID:: 1394872

Alternate ID(s):: OSTI ID: 1507717

Journal Information:: Chemical Reviews, Journal Name: Chemical Reviews Vol. 117 Journal Issue: 19; ISSN 0009-2665

Publisher:: American Chemical SocietyCopyright Statement

Country of Publication:: United States

Language:: English

Citation Metrics:

Cited by: 223 works

Citation information provided by
Web of Science

References (368)

Is There a Liquid–Liquid Transition in Confined Water? Xu, Limei; Molinero, Valeria The Journal of Physical Chemistry B, Vol. 115, Issue 48 https://doi.org/10.1021/jp205045k	journal	December 2011
Dewetting and Hydrophobic Interaction in Physical and Biological Systems Berne, Bruce J.; Weeks, John D.; Zhou, Ruhong Annual Review of Physical Chemistry, Vol. 60, Issue 1 https://doi.org/10.1146/annurev.physchem.58.032806.104445	journal	May 2009
The Aqueous Proton Is Hydrated by More Than One Water Molecule: Is the Hydronium Ion a Useful Conceit? Silverstein, Todd P. Journal of Chemical Education, Vol. 91, Issue 4 https://doi.org/10.1021/ed400559t	journal	February 2014
Electrostatics of nanosystems: Application to microtubules and the ribosome Baker, N. A.; Sept, D.; Joseph, S. Proceedings of the National Academy of Sciences, Vol. 98, Issue 18, p. 10037-10041 https://doi.org/10.1073/pnas.181342398	journal	August 2001
Field-SEA: A Model for Computing the Solvation Free Energies of Nonpolar, Polar, and Charged Solutes in Water Li, Libo; Fennell, Christopher J.; Dill, Ken A. The Journal of Physical Chemistry B, Vol. 118, Issue 24 https://doi.org/10.1021/jp4115139	journal	December 2013
From Hydrophobic to Hydrophilic Solvation: An Application to Hydration of Benzene Schravendijk, Pim; van der Vegt, Nico F. A. Journal of Chemical Theory and Computation, Vol. 1, Issue 4 https://doi.org/10.1021/ct049841c	journal	May 2005
Potentials of mean force of simple ions in ambient aqueous solution. II. Solvation structure from the three-dimensional reference interaction site model approach, and comparison with simulations Kovalenko, Andriy; Hirata, Fumio The Journal of Chemical Physics, Vol. 112, Issue 23 https://doi.org/10.1063/1.481677	journal	June 2000
Fast Mass Transport Through Sub-2-Nanometer Carbon Nanotubes Holt, J. K. Science, Vol. 312, Issue 5776 https://doi.org/10.1126/science.1126298	journal	May 2006
Structural Water Drives Self-assembly of Organic Rosette Nanotubes and Holds Host Atoms in the Channel Yamazaki, Takeshi; Fenniri, Hicham; Kovalenko, Andriy ChemPhysChem, Vol. 11, Issue 2 https://doi.org/10.1002/cphc.200900324	journal	February 2010
The lattice energy of ice and the second virial coefficient of water vapour Rowlinson, J. S. Transactions of the Faraday Society, Vol. 47 https://doi.org/10.1039/tf9514700120	journal	January 1951
The GROMOS Biomolecular Simulation Program Package Scott, Walter R. P.; Hünenberger, Philippe H.; Tironi, Ilario G. The Journal of Physical Chemistry A, Vol. 103, Issue 19 https://doi.org/10.1021/jp984217f	journal	May 1999
‘Zur Lehre von der Wirkung der Salze’ (about the science of the effect of salts): Franz Hofmeister's historical papers Kunz, W.; Henle, J.; Ninham, B. W. Current Opinion in Colloid & Interface Science, Vol. 9, Issue 1-2 https://doi.org/10.1016/j.cocis.2004.05.005	journal	August 2004
Ion Counting from Explicit-Solvent Simulations and 3D-RISM Giambaşu, George M.; Luchko, Tyler; Herschlag, Daniel Biophysical Journal, Vol. 106, Issue 4 https://doi.org/10.1016/j.bpj.2014.01.021	journal	February 2014
Molecular Interactions in Solution: An Overview of Methods Based on Continuous Distributions of the Solvent Tomasi, Jacopo; Persico, Maurizio Chemical Reviews, Vol. 94, Issue 7 https://doi.org/10.1021/cr00031a013	journal	November 1994
A tetrahedral entropy for water Kumar, Pradeep; Buldyrev, Sergey V.; Stanley, H. Eugene Proceedings of the National Academy of Sciences, Vol. 106, Issue 52 https://doi.org/10.1073/pnas.0911094106	journal	December 2009
Compton scattering and the character of the hydrogen bond in ice Ih Romero, Aldo H.; Silvestrelli, Pier Luigi; Parrinello, Michele The Journal of Chemical Physics, Vol. 115, Issue 1 https://doi.org/10.1063/1.1372183	journal	July 2001
The Structure of the Hydrogen Ion (H _aq ⁺ ) in Water Stoyanov, Evgenii S.; Stoyanova, Irina V.; Reed, Christopher A. Journal of the American Chemical Society, Vol. 132, Issue 5 https://doi.org/10.1021/ja9101826	journal	February 2010
Ab Initio Molecular Dynamics Simulation of the Solvation and Transport of H3O+ and OH- Ions in Water Tuckerman, Mark; Laasonen, Kari; Sprik, Michiel The Journal of Physical Chemistry, Vol. 99, Issue 16 https://doi.org/10.1021/j100016a003	journal	April 1995
Lifetime of the bond network and gel-like anomalies in supercooled water Sciortino, Francesco; Poole, Peter H.; Stanley, H. Eugene Physical Review Letters, Vol. 64, Issue 14 https://doi.org/10.1103/PhysRevLett.64.1686	journal	April 1990
Generalized Born Model with a Simple, Robust Molecular Volume Correction Mongan, John; Simmerling, Carlos; McCammon, J. Andrew Journal of Chemical Theory and Computation, Vol. 3, Issue 1 https://doi.org/10.1021/ct600085e	journal	December 2006
Bioinspired materials for water supply and management: water collection, water purification and separation of water from oil Brown, Philip S.; Bhushan, Bharat Philosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences, Vol. 374, Issue 2073 https://doi.org/10.1098/rsta.2016.0135	journal	August 2016
Empirical Correlation Between Hydrophobic Free Energy and Aqueous Cavity Surface Area Reynolds, J. A.; Gilbert, D. B.; Tanford, C. Proceedings of the National Academy of Sciences, Vol. 71, Issue 8 https://doi.org/10.1073/pnas.71.8.2925	journal	August 1974
G ENERALIZED B ORN M ODELS OF M ACROMOLECULAR S OLVATION E FFECTS Bashford, Donald; Case, David A. Annual Review of Physical Chemistry, Vol. 51, Issue 1 https://doi.org/10.1146/annurev.physchem.51.1.129	journal	October 2000
Zur Lehre von der Wirkung der Salze: Zweite Mittheilung Hofmeister, Franz Archiv für Experimentelle Pathologie und Pharmakologie, Vol. 24, Issue 4-5 https://doi.org/10.1007/BF01918191	journal	February 1888
A review of methods for the calculation of solution free energies and the modelling of systems in solution Skyner, R. E.; McDonagh, J. L.; Groom, C. R. Physical Chemistry Chemical Physics, Vol. 17, Issue 9 https://doi.org/10.1039/C5CP00288E	journal	January 2015
A new approach to the study of hydration of ions in aqueous solutions Samoilov, O. Ya. Discussions of the Faraday Society, Vol. 24 https://doi.org/10.1039/df9572400141	journal	January 1957
The Structure and Properties of Water Eisenberg, D.; Kauzmann, W. Oxford University Press https://doi.org/10.1093/acprof:oso/9780198570264.001.0001	book	January 2005
The Hydrated Proton at the Water Liquid/Vapor Interface Petersen, Matt K.; Iyengar, Srinivasan S.; Day, Tyler J. F. The Journal of Physical Chemistry B, Vol. 108, Issue 39 https://doi.org/10.1021/jp046716o	journal	September 2004
Macromolecular electrostatics: continuum models and their growing pains Simonson, Thomas Current Opinion in Structural Biology, Vol. 11, Issue 2 https://doi.org/10.1016/S0959-440X(00)00197-4	journal	April 2001
A Simple Model of Water and the Hydrophobic Effect Silverstein, Kevin A. T.; Haymet, A. D. J.; Dill, Ken A. Journal of the American Chemical Society, Vol. 120, Issue 13 https://doi.org/10.1021/ja973029k	journal	April 1998
Necessity of capillary modes in a minimal model of nanoscale hydrophobic solvation Vaikuntanathan, Suriyanarayanan; Rotskoff, Grant; Hudson, Alexander Proceedings of the National Academy of Sciences, Vol. 113, Issue 16 https://doi.org/10.1073/pnas.1513659113	journal	March 2016
Viscous Water Meniscus under Nanoconfinement Major, R. C.; Houston, J. E.; McGrath, M. J. Physical Review Letters, Vol. 96, Issue 17 https://doi.org/10.1103/PhysRevLett.96.177803	journal	May 2006
Computer Simulation of Hydrophobic Hydration Forces on Stacked Plates at Short Range Wallqvist, A.; Berne, B. J. The Journal of Physical Chemistry, Vol. 99, Issue 9 https://doi.org/10.1021/j100009a053	journal	March 1995
Development of a simple, self-consistent polarizable model for liquid water Yu, Haibo; Hansson, Tomas; van Gunsteren, Wilfred F. The Journal of Chemical Physics, Vol. 118, Issue 1 https://doi.org/10.1063/1.1523915	journal	January 2003
On the recombination of hydronium and hydroxide ions in water Hassanali, A.; Prakash, M. K.; Eshet, H. Proceedings of the National Academy of Sciences, Vol. 108, Issue 51 https://doi.org/10.1073/pnas.1112486108	journal	December 2011
Hydrophobicity at Small and Large Length Scales Lum, Ka; Chandler, David; Weeks, John D. The Journal of Physical Chemistry B, Vol. 103, Issue 22 https://doi.org/10.1021/jp984327m	journal	June 1999
Ion exclusion by sub-2-nm carbon nanotube pores Fornasiero, F.; Park, H. G.; Holt, J. K. Proceedings of the National Academy of Sciences, Vol. 105, Issue 45 https://doi.org/10.1073/pnas.0710437105	journal	June 2008
Simple electrolyte solutions: Comparison of DRISM and molecular dynamics results for alkali halide solutions Joung, In Suk; Luchko, Tyler; Case, David A. The Journal of Chemical Physics, Vol. 138, Issue 4 https://doi.org/10.1063/1.4775743	journal	January 2013
Pressure dependence of viscosity in supercooled water and a unified approach for thermodynamic and dynamic anomalies of water Singh, Lokendra P.; Issenmann, Bruno; Caupin, Frédéric Proceedings of the National Academy of Sciences, Vol. 114, Issue 17 https://doi.org/10.1073/pnas.1619501114	journal	April 2017
Formation of ordered ice nanotubes inside carbon nanotubes Koga, Kenichiro; Gao, G. T.; Tanaka, Hideki Nature, Vol. 412, Issue 6849 https://doi.org/10.1038/35090532	journal	August 2001
Thermodynamics of hydrocarbon gases in aqueous tetraalkylammonium salt solutions Wen, Wen-Yang; Hung, John H. The Journal of Physical Chemistry, Vol. 74, Issue 1 https://doi.org/10.1021/j100696a032	journal	January 1970
Origin of hydrophobicity and enhanced water hydrogen bond strength near purely hydrophobic solutes Grdadolnik, Joze; Merzel, Franci; Avbelj, Franc Proceedings of the National Academy of Sciences, Vol. 114, Issue 2 https://doi.org/10.1073/pnas.1612480114	journal	December 2016
Fast and Slow Dynamics of Hydrogen Bonds in Liquid Water Starr, Francis W.; Nielsen, Johannes K.; Stanley, H. Eugene Physical Review Letters, Vol. 82, Issue 11 https://doi.org/10.1103/PhysRevLett.82.2294	journal	March 1999
Universal Repulsive Contribution to the Solvent-Induced Interaction Between Sizable, Curved Hydrophobes Jabes, B. Shadrack; Bratko, Dusan; Luzar, Alenka The Journal of Physical Chemistry Letters, Vol. 7, Issue 16 https://doi.org/10.1021/acs.jpclett.6b01442	journal	August 2016
Thermodynamic Stability and Growth of Guest-Free Clathrate Hydrates: A Low-Density Crystal Phase of Water Jacobson, Liam C.; Hujo, Waldemar; Molinero, Valeria The Journal of Physical Chemistry B, Vol. 113, Issue 30 https://doi.org/10.1021/jp903439a	journal	July 2009
A polarizable model for water using distributed charge sites Sprik, Michiel; Klein, Michael L. The Journal of Chemical Physics, Vol. 89, Issue 12 https://doi.org/10.1063/1.455722	journal	December 1988
A simple model for demonstrating the relation between solubility, hydrophobic interaction, and structural changes in the solvent Ben-Naim, A. The Journal of Physical Chemistry, Vol. 82, Issue 8 https://doi.org/10.1021/j100497a007	journal	April 1978
Simple Liquid Models with Corrected Dielectric Constants Fennell, Christopher J.; Li, Libo; Dill, Ken A. The Journal of Physical Chemistry B, Vol. 116, Issue 23 https://doi.org/10.1021/jp3002383	journal	March 2012
The multiscale coarse-graining method. VI. Implementation of three-body coarse-grained potentials Larini, Luca; Lu, Lanyuan; Voth, Gregory A. The Journal of Chemical Physics, Vol. 132, Issue 16 https://doi.org/10.1063/1.3394863	journal	April 2010
Observation of Water Confined in Nanometer Channels of Closed Carbon Nanotubes Naguib, Nevin; Ye, Haihui; Gogotsi, Yury Nano Letters, Vol. 4, Issue 11 https://doi.org/10.1021/nl0484907	journal	November 2004
Modification of the Generalized Born Model Suitable for Macromolecules Onufriev, Alexey; Bashford, Donald; Case, David A. The Journal of Physical Chemistry B, Vol. 104, Issue 15 https://doi.org/10.1021/jp994072s	journal	April 2000
Unraveling Water’s Entropic Mysteries: A Unified View of Nonpolar, Polar, and Ionic Hydration Ben-Amotz, Dor; Underwood, Robin Accounts of Chemical Research, Vol. 41, Issue 8 https://doi.org/10.1021/ar7001478	journal	August 2008
Structure and dynamics of hydrated ions Ohtaki, Hitoshi.; Radnai, Tamas. Chemical Reviews, Vol. 93, Issue 3 https://doi.org/10.1021/cr00019a014	journal	May 1993
Is it the shape of the cavity, or the shape of the water in the cavity? Snyder, Phillip W.; Lockett, Matthew R.; Moustakas, Demetri T. The European Physical Journal Special Topics, Vol. 223, Issue 5 https://doi.org/10.1140/epjst/e2013-01818-y	journal	May 2013
Physical Origin Underlying the Entropy Loss upon Hydrophobic Hydration Godec, Aljaž; Merzel, Franci Journal of the American Chemical Society, Vol. 134, Issue 42 https://doi.org/10.1021/ja306464u	journal	October 2012
Interfaces and the driving force of hydrophobic assembly Chandler, David Nature, Vol. 437, Issue 7059 https://doi.org/10.1038/nature04162	journal	September 2005
Polarizable Water Model for the Coarse-Grained MARTINI Force Field Yesylevskyy, Semen O.; Schäfer, Lars V.; Sengupta, Durba PLoS Computational Biology, Vol. 6, Issue 6 https://doi.org/10.1371/journal.pcbi.1000810	journal	June 2010
Accuracy limit of rigid 3-point water models Izadi, Saeed; Onufriev, Alexey V. The Journal of Chemical Physics, Vol. 145, Issue 7 https://doi.org/10.1063/1.4960175	journal	August 2016
Polar nanoregions in water: A study of the dielectric properties of TIP4P/2005, TIP4P/2005f and TTM3F Elton, D. C.; Fernández-Serra, M. -V. The Journal of Chemical Physics, Vol. 140, Issue 12 https://doi.org/10.1063/1.4869110	journal	March 2014
Efficient Method To Characterize the Context-Dependent Hydrophobicity of Proteins Patel, Amish J.; Garde, Shekhar The Journal of Physical Chemistry B, Vol. 118, Issue 6 https://doi.org/10.1021/jp4081977	journal	January 2014
Charge-on-spring polarizable water models revisited: From water clusters to liquid water to ice Yu, Haibo; van Gunsteren, Wilfred F. The Journal of Chemical Physics, Vol. 121, Issue 19 https://doi.org/10.1063/1.1805516	journal	November 2004
Water Simulation Model with Explicit Three-Molecule Interactions Kumar, R.; Skinner, J. L. The Journal of Physical Chemistry B, Vol. 112, Issue 28 https://doi.org/10.1021/jp8009468	journal	July 2008
Probing the mechanisms of proton transfer in liquid water: Fig. 1. Codorniu-Hernández, Edelsys; Kusalik, Peter G. Proceedings of the National Academy of Sciences, Vol. 110, Issue 34 https://doi.org/10.1073/pnas.1312350110	journal	August 2013
Can a continuum solvent model reproduce the free energy landscape of a -hairpin folding in water? Zhou, R.; Berne, B. J. Proceedings of the National Academy of Sciences, Vol. 99, Issue 20 https://doi.org/10.1073/pnas.142430099	journal	September 2002
The glass–liquid transition of hyperquenched water Johari, G. P.; Hallbrucker, Andreas; Mayer, Erwin Nature, Vol. 330, Issue 6148 https://doi.org/10.1038/330552a0	journal	December 1987
Ordered water inside carbon nanotubes: formation of pentagonal to octagonal ice-nanotubes Maniwa, Yutaka; Kataura, Hiromichi; Abe, Masatoshi Chemical Physics Letters, Vol. 401, Issue 4-6 https://doi.org/10.1016/j.cplett.2004.11.112	journal	January 2005
Water Networks Contribute to Enthalpy/Entropy Compensation in Protein–Ligand Binding Breiten, Benjamin; Lockett, Matthew R.; Sherman, Woody Journal of the American Chemical Society, Vol. 135, Issue 41 https://doi.org/10.1021/ja4075776	journal	October 2013
A general purpose model for the condensed phases of water: TIP4P/2005 Abascal, J. L. F.; Vega, C. The Journal of Chemical Physics, Vol. 123, Issue 23 https://doi.org/10.1063/1.2121687	journal	December 2005
Hydrogen-bond dynamics for the extended simple point-charge model of water Starr, Francis W.; Nielsen, Johannes K.; Stanley, H. Eugene Physical Review E, Vol. 62, Issue 1 https://doi.org/10.1103/PhysRevE.62.579	journal	July 2000
Theoretical Methods for the Description of the Solvent Effect in Biomolecular Systems Orozco, Modesto; Luque, F. Javier Chemical Reviews, Vol. 100, Issue 11 https://doi.org/10.1021/cr990052a	journal	November 2000
Water-Mediated Interactions between Hydrophilic and Hydrophobic Surfaces Kanduč, Matej; Schlaich, Alexander; Schneck, Emanuel Langmuir, Vol. 32, Issue 35 https://doi.org/10.1021/acs.langmuir.6b01727	journal	August 2016
Isochoric differential scattering functions in liquid water: The fifth neighbor as a network defect Sciortino, Francesco; Geiger, Alfons; Stanley, H. Eugene Physical Review Letters, Vol. 65, Issue 27 https://doi.org/10.1103/PhysRevLett.65.3452	journal	December 1990
Local structure analysis in ab initio liquid water Santra, Biswajit; DiStasio, Robert A.; Martelli, Fausto Molecular Physics, Vol. 113, Issue 17-18 https://doi.org/10.1080/00268976.2015.1058432	journal	July 2015
Electrostatic effects in macromolecules: fundamental concepts and practical modeling Warshel, Arieh; Papazyan, Arno Current Opinion in Structural Biology, Vol. 8, Issue 2 https://doi.org/10.1016/S0959-440X(98)80041-9	journal	April 1998
Comparison of liquid-state anomalies in Stillinger-Weber models of water, silicon, and germanium Dhabal, Debdas; Chakravarty, Charusita; Molinero, Valeria The Journal of Chemical Physics, Vol. 145, Issue 21 https://doi.org/10.1063/1.4967939	journal	December 2016
Anomalous behaviour in sound velocity of water Kumar, A.; Kuchhal, P.; Dass, N. Physics and Chemistry of Liquids, Vol. 49, Issue 4 https://doi.org/10.1080/00319101003646538	journal	July 2011
Hydrogen bonding at the water surface revealed by isotopic dilution spectroscopy Stiopkin, Igor V.; Weeraman, Champika; Pieniazek, Piotr A. Nature, Vol. 474, Issue 7350 https://doi.org/10.1038/nature10173	journal	June 2011
How Ions Affect the Structure of Water Hribar, Barbara; Southall, Noel T.; Vlachy, Vojko Journal of the American Chemical Society, Vol. 124, Issue 41 https://doi.org/10.1021/ja026014h	journal	October 2002
Two-state thermodynamics of the ST2 model for supercooled water Holten, Vincent; Palmer, Jeremy C.; Poole, Peter H. The Journal of Chemical Physics, Vol. 140, Issue 10 https://doi.org/10.1063/1.4867287	journal	March 2014
A coherent picture of water at extreme negative pressure Azouzi, Mouna El Mekki; Ramboz, Claire; Lenain, Jean-François Nature Physics, Vol. 9, Issue 1 https://doi.org/10.1038/nphys2475	journal	November 2012
Hydrophobicity in a simple model of water: Entropy penalty as a sum of competing terms via full, angular expansion Silverstein, Kevin A. T.; Dill, Ken A.; Haymet, A. D. J. The Journal of Chemical Physics, Vol. 114, Issue 14 https://doi.org/10.1063/1.1355997	journal	April 2001
Isotropic soft-core potentials with two characteristic length scales and anomalous behaviour Vilaseca, Pol; Franzese, Giancarlo Journal of Non-Crystalline Solids, Vol. 357, Issue 2 https://doi.org/10.1016/j.jnoncrysol.2010.07.053	journal	January 2011
Self-dissociation and protonic charge transport in water and Eigen, Manfred; De Maeyer, L. Proceedings of the Royal Society of London. Series A. Mathematical and Physical Sciences, Vol. 247, Issue 1251, p. 505-533 https://doi.org/10.1098/rspa.1958.0208	journal	October 1958
Molecular Thermodynamics of Methane Solvation in tert -Butanol−Water Mixtures Lee, Maeng-Eun; Van der Vegt, Nico F. A. Journal of Chemical Theory and Computation, Vol. 3, Issue 1 https://doi.org/10.1021/ct600226h	journal	December 2006
Transitions between inherent structures in water Giovambattista, Nicolas; Starr, Francis W.; Sciortino, Francesco Physical Review E, Vol. 65, Issue 4 https://doi.org/10.1103/PhysRevE.65.041502	journal	March 2002
Small molecule solvation changes due to the presence of salt are governed by the cost of solvent cavity formation and dispersion Li, Libo; Fennell, Christopher J.; Dill, Ken A. The Journal of Chemical Physics, Vol. 141, Issue 22 https://doi.org/10.1063/1.4900890	journal	December 2014
Simulating Microscopic Hydrodynamic Phenomena with Dissipative Particle Dynamics Hoogerbrugge, P. J.; Koelman, J. M. V. A. Europhysics Letters (EPL), Vol. 19, Issue 3 https://doi.org/10.1209/0295-5075/19/3/001	journal	June 1992
Differences of Cations and Anions: Their Hydration, Surface Adsorption, and Impact on Water Dynamics Yang, Lijiang; Fan, Yubo; Gao, Yi Qin The Journal of Physical Chemistry B, Vol. 115, Issue 43 https://doi.org/10.1021/jp207652h	journal	November 2011
Semianalytical treatment of solvation for molecular mechanics and dynamics Still, W. Clark; Tempczyk, Anna; Hawley, Ronald C. Journal of the American Chemical Society, Vol. 112, Issue 16 https://doi.org/10.1021/ja00172a038	journal	August 1990
Orientation-dependent integral equation theory for a two-dimensional model of water Urbič, T.; Vlachy, V.; Kalyuzhnyi, Yu. V. The Journal of Chemical Physics, Vol. 118, Issue 12 https://doi.org/10.1063/1.1556754	journal	March 2003
A critical analysis of continuum electrostatics: The screened Coulomb potential-implicit solvent model and the study of the alanine dipeptide and discrimination of misfolded structures of proteins Hassan, Sergio A.; Mehler, Ernest L. Proteins: Structure, Function, and Genetics, Vol. 47, Issue 1 https://doi.org/10.1002/prot.10059	journal	February 2002
Polarizable Water Models from Mixed Computational and Empirical Optimization Tröster, Philipp; Lorenzen, Konstantin; Schwörer, Magnus The Journal of Physical Chemistry B, Vol. 117, Issue 32 https://doi.org/10.1021/jp404548k	journal	August 2013
Metastable liquid–liquid transition in a molecular model of water Palmer, Jeremy C.; Martelli, Fausto; Liu, Yang Nature, Vol. 510, Issue 7505 https://doi.org/10.1038/nature13405	journal	June 2014
Monte Carlo Study of the Effect of Pressure on Hydrophobic Association Payne, Vilia Ann; Matubayasi, Nobuyuki; Murphy, Lynne Reed The Journal of Physical Chemistry B, Vol. 101, Issue 11 https://doi.org/10.1021/jp962977p	journal	March 1997
Blind prediction of cyclohexane–water distribution coefficients from the SAMPL5 challenge Bannan, Caitlin C.; Burley, Kalistyn H.; Chiu, Michael Journal of Computer-Aided Molecular Design, Vol. 30, Issue 11 https://doi.org/10.1007/s10822-016-9954-8	journal	September 2016
Modeling Water, the Hydrophobic Effect, and Ion Solvation Dill, Ken A.; Truskett, Thomas M.; Vlachy, Vojko Annual Review of Biophysics and Biomolecular Structure, Vol. 34, Issue 1 https://doi.org/10.1146/annurev.biophys.34.040204.144517	journal	June 2005
Multiscale coarse graining of liquid-state systems Izvekov, Sergei; Voth, Gregory A. The Journal of Chemical Physics, Vol. 123, Issue 13 https://doi.org/10.1063/1.2038787	journal	October 2005
Extended surfaces modulate hydrophobic interactions of neighboring solutes Patel, A. J.; Varilly, P.; Jamadagni, S. N. Proceedings of the National Academy of Sciences, Vol. 108, Issue 43 https://doi.org/10.1073/pnas.1110703108	journal	October 2011
Increase of both Order and Disorder in the First Hydration Shell with Increasing Solute Polarity Godec, Aljaž; Smith, Jeremy C.; Merzel, Franci Physical Review Letters, Vol. 107, Issue 26 https://doi.org/10.1103/PhysRevLett.107.267801	journal	December 2011
Electrostatics in biomolecular structure and dynamics Davis, Malcolm E.; McCammon, J. Andrew Chemical Reviews, Vol. 90, Issue 3 https://doi.org/10.1021/cr00101a005	journal	May 1990
Water Modeled As an Intermediate Element between Carbon and Silicon ^† Molinero, Valeria; Moore, Emily B. The Journal of Physical Chemistry B, Vol. 113, Issue 13 https://doi.org/10.1021/jp805227c	journal	April 2009
Simple Model of Hydrophobic Hydration Lukšič, Miha; Urbic, Tomaz; Hribar-Lee, Barbara The Journal of Physical Chemistry B, Vol. 116, Issue 21 https://doi.org/10.1021/jp300743a	journal	May 2012
The free energy landscape for hairpin folding in explicit water Zhou, R.; Berne, B. J.; Germain, R. Proceedings of the National Academy of Sciences, Vol. 98, Issue 26 https://doi.org/10.1073/pnas.201543998	journal	December 2001
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
A Theory of Water and Ionic Solution, with Particular Reference to Hydrogen and Hydroxyl Ions Bernal, J. D.; Fowler, R. H. The Journal of Chemical Physics, Vol. 1, Issue 8 https://doi.org/10.1063/1.1749327	journal	August 1933
Predicting water’s phase diagram and liquid-state anomalies Truskett, Thomas M.; Dill, Ken A. The Journal of Chemical Physics, Vol. 117, Issue 11 https://doi.org/10.1063/1.1505438	journal	September 2002
Computational Free Energy Studies of a New Ice Polymorph Which Exhibits Greater Stability than Ice I _h Fennell, Christopher J.; Gezelter, J. Daniel Journal of Chemical Theory and Computation, Vol. 1, Issue 4 https://doi.org/10.1021/ct050005s	journal	April 2005
Thermodynamic and structural signatures of water-driven methane-methane attraction in coarse-grained mW water Molinero, Valeria The Journal of Chemical Physics, Vol. 139, Issue 5 https://doi.org/10.1063/1.4816005	journal	August 2013
Surfaces Affect Ion Pairing Chorny, Ilya; Dill, Ken A.; Jacobson, Matthew P. The Journal of Physical Chemistry B, Vol. 109, Issue 50 https://doi.org/10.1021/jp055043m	journal	December 2005
Propane Clathrate Hydrate Formation Accelerated by Methanol Amtawong, Jaruwan; Guo, Jin; Hale, Jared S. The Journal of Physical Chemistry Letters, Vol. 7, Issue 13 https://doi.org/10.1021/acs.jpclett.6b00982	journal	June 2016
Water and Conflict: Fresh Water Resources and International Security Gleick, Peter H. International Security, Vol. 18, Issue 1 https://doi.org/10.2307/2539033	journal	July 1993
Molecular model of hydrophobic solvation Silverstein, Kevin A. T.; Haymet, A. D. J.; Dill, Ken A. The Journal of Chemical Physics, Vol. 111, Issue 17 https://doi.org/10.1063/1.480133	journal	November 1999
Linear growth rates of ice crystals grown from the vapor phase Lamb, D.; Scott, W. D. Journal of Crystal Growth, Vol. 12, Issue 1 https://doi.org/10.1016/0022-0248(72)90333-8	journal	January 1972
Spectroscopic Determination of the OH- Solvation Shell in the OH-middle dot(H2O)n Clusters Robertson, W. H. Science, Vol. 299, Issue 5611 https://doi.org/10.1126/science.1080695	journal	January 2003
Microtubule Stability Studied by Three-Dimensional Molecular Theory of Solvation Drabik, Piotr; Gusarov, Sergey; Kovalenko, Andriy Biophysical Journal, Vol. 92, Issue 2 https://doi.org/10.1529/biophysj.106.089987	journal	January 2007
Interaction Models for Water in Relation to Protein Hydration Berendsen, H. J. C.; Postma, J. P. M.; van Gunsteren, W. F. The Jerusalem Symposia on Quantum Chemistry and Biochemistry https://doi.org/10.1007/978-94-015-7658-1_21	book	January 1981
Ion effects on the structure of water studied by terahertz time-domain spectroscopy Kondoh, Masato; Ohshima, Yasuhiro; Tsubouchi, Masaaki Chemical Physics Letters, Vol. 591 https://doi.org/10.1016/j.cplett.2013.11.055	journal	January 2014
Extracting water and ion distributions from solution x-ray scattering experiments Nguyen, Hung T.; Pabit, Suzette A.; Pollack, Lois The Journal of Chemical Physics, Vol. 144, Issue 21 https://doi.org/10.1063/1.4953037	journal	June 2016
Two-dimensional molecular simulations using rose potentials Williamson, Casey H.; Hall, Joshua R.; Fennell, Christopher J. Journal of Molecular Liquids, Vol. 228 https://doi.org/10.1016/j.molliq.2016.10.016	journal	February 2017
A View of the Hydrophobic Effect Southall, Noel T.; Dill, Ken A.; Haymet, A. D. J. The Journal of Physical Chemistry B, Vol. 106, Issue 3 https://doi.org/10.1021/jp015514e	journal	January 2002
Structure and Energetics of the Hydronium Hydration Shells Markovitch, Omer; Agmon, Noam The Journal of Physical Chemistry A, Vol. 111, Issue 12 https://doi.org/10.1021/jp068960g	journal	March 2007
The IAPWS Formulation 1995 for the Thermodynamic Properties of Ordinary Water Substance for General and Scientific Use Wagner, W.; Pruß, A. Journal of Physical and Chemical Reference Data, Vol. 31, Issue 2 https://doi.org/10.1063/1.1461829	journal	June 2002
Solvation thermodynamics of polar molecules in aqueous solution by the XRISM method Lee, Pil H.; Maggiora, Gerald M. The Journal of Physical Chemistry, Vol. 97, Issue 39 https://doi.org/10.1021/j100141a045	journal	September 1993
Molecular Shape and the Hydrophobic Effect Hillyer, Matthew B.; Gibb, Bruce C. Annual Review of Physical Chemistry, Vol. 67, Issue 1 https://doi.org/10.1146/annurev-physchem-040215-112316	journal	May 2016
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
Mobile Bjerrum defects: A criterion for ice‐like crystal growth Wooldridge, Paul J.; Richardson, Hugh H.; Devlin, J. Paul The Journal of Chemical Physics, Vol. 87, Issue 7 https://doi.org/10.1063/1.452917	journal	October 1987
Systematic coarse-graining methods for soft matter simulations – a review Brini, Emiliano; Algaer, Elena A.; Ganguly, Pritam Soft Matter, Vol. 9, Issue 7 https://doi.org/10.1039/C2SM27201F	journal	January 2013
Slow Dynamics of Water Molecules in Supercooled States Gallo, P.; Sciortino, F.; Tartaglia, P. Physical Review Letters, Vol. 76, Issue 15 https://doi.org/10.1103/PhysRevLett.76.2730	journal	April 1996
Generalized Born and Explicit Solvent Models for Free Energy Calculations in Organic Solvents: Cyclodextrin Dimerization Zhang, Haiyang; Tan, Tianwei; van der Spoel, David Journal of Chemical Theory and Computation, Vol. 11, Issue 11 https://doi.org/10.1021/acs.jctc.5b00620	journal	October 2015
Confusing Cause and Effect: Energy−Entropy Compensation in the Preferential Solvation of a Nonpolar Solute in Dimethyl Sulfoxide/Water Mixtures Özal, Tugba A.; van der Vegt, Nico F. A. The Journal of Physical Chemistry B, Vol. 110, Issue 24 https://doi.org/10.1021/jp061608i	journal	June 2006
Clathrate hydrates with hydrogen-bonding guests Buch, Victoria; Devlin, J. Paul; Monreal, I. Abrrey Physical Chemistry Chemical Physics, Vol. 11, Issue 44 https://doi.org/10.1039/b911600c	journal	January 2009
Relationship between structural order and the anomalies of liquid water Errington, Jeffrey R.; Debenedetti, Pablo G. Nature, Vol. 409, Issue 6818 https://doi.org/10.1038/35053024	journal	January 2001
The nature and transport mechanism of hydrated hydroxide ions in aqueous solution Tuckerman, Mark E.; Marx, Dominik; Parrinello, Michele Nature, Vol. 417, Issue 6892 https://doi.org/10.1038/nature00797	journal	June 2002
The putative liquid-liquid transition is a liquid-solid transition in atomistic models of water Limmer, David T.; Chandler, David The Journal of Chemical Physics, Vol. 135, Issue 13 https://doi.org/10.1063/1.3643333	journal	October 2011
Hydrophobic Ambivalence: Teetering on the Edge of Randomness Ben-Amotz, Dor The Journal of Physical Chemistry Letters, Vol. 6, Issue 9 https://doi.org/10.1021/acs.jpclett.5b00404	journal	April 2015
Effective Born radii in the generalized Born approximation: The importance of being perfect Onufriev, Alexey; Case, David A.; Bashford, Donald Journal of Computational Chemistry, Vol. 23, Issue 14 https://doi.org/10.1002/jcc.10126	journal	September 2002
A two-dimensional model of water: Theory and computer simulations Urbič, T.; Vlachy, V.; Kalyuzhnyi, Yu. V. The Journal of Chemical Physics, Vol. 112, Issue 6 https://doi.org/10.1063/1.480928	journal	February 2000
Accelerated Poisson-Boltzmann calculations for static and dynamic systems Luo, Ray; David, Laurent; Gilson, Michael K. Journal of Computational Chemistry, Vol. 23, Issue 13 https://doi.org/10.1002/jcc.10120	journal	July 2002
Can Water Polarizability Be Ignored in Hydrogen Bond Kinetics? Xu, Huafeng; Stern, Harry A.; Berne, B. J. The Journal of Physical Chemistry B, Vol. 106, Issue 8 https://doi.org/10.1021/jp013426o	journal	February 2002
Catalytic activity of methanol in all-vapor subsecond clathrate-hydrate formation Devlin, J. Paul The Journal of Chemical Physics, Vol. 140, Issue 16 https://doi.org/10.1063/1.4871879	journal	April 2014
Hydrophobic Effects and Modeling of Biophysical Aqueous Solution Interfaces Pratt, Lawrence R.; Pohorille, Andrew Chemical Reviews, Vol. 102, Issue 8 https://doi.org/10.1021/cr000692+	journal	July 2002
A potential model for the study of ices and amorphous water: TIP4P/Ice Abascal, J. L. F.; Sanz, E.; García Fernández, R. The Journal of Chemical Physics, Vol. 122, Issue 23 https://doi.org/10.1063/1.1931662	journal	June 2005
Hydrated Excess Protons Can Create Their Own Water Wires Peng, Yuxing; Swanson, Jessica M. J.; Kang, Seung-gu The Journal of Physical Chemistry B, Vol. 119, Issue 29 https://doi.org/10.1021/jp5095118	journal	September 2014
Proton Transfer 200 Years after von Grotthuss: Insights from Ab Initio Simulations Marx, Dominik ChemPhysChem, Vol. 7, Issue 9 https://doi.org/10.1002/cphc.200600128	journal	September 2006
Aqueous Basic Solutions: Hydroxide Solvation, Structural Diffusion, and Comparison to the Hydrated Proton Marx, Dominik; Chandra, Amalendu; Tuckerman, Mark E. Chemical Reviews, Vol. 110, Issue 4 https://doi.org/10.1021/cr900233f	journal	April 2010
Evidence for a liquid-liquid critical point in supercooled water within the E3B3 model and a possible interpretation of the kink in the homogeneous nucleation line Ni, Yicun; Skinner, J. L. The Journal of Chemical Physics, Vol. 144, Issue 21 https://doi.org/10.1063/1.4952991	journal	June 2016
Statistical Mechanics of Dissipative Particle Dynamics Español, P.; Warren, P. Europhysics Letters (EPL), Vol. 30, Issue 4 https://doi.org/10.1209/0295-5075/30/4/001	journal	May 1995
A temperature of maximum density in soft sticky dipole water Tan, Ming-Liang; Fischer, Justin T.; Chandra, Amalendu Chemical Physics Letters, Vol. 376, Issue 5-6 https://doi.org/10.1016/S0009-2614(03)01044-3	journal	July 2003
Inherent structure in water Stillinger, Frank H.; Weber, Thomas A. The Journal of Physical Chemistry, Vol. 87, Issue 15 https://doi.org/10.1021/j100238a027	journal	July 1983
Widom line and the liquid–liquid critical point for the TIP4P/2005 water model Abascal, José L. F.; Vega, Carlos The Journal of Chemical Physics, Vol. 133, Issue 23 https://doi.org/10.1063/1.3506860	journal	December 2010
‘‘ 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
CHARMM: A program for macromolecular energy, minimization, and dynamics calculations Brooks, Bernard R.; Bruccoleri, Robert E.; Olafson, Barry D. Journal of Computational Chemistry, Vol. 4, Issue 2 https://doi.org/10.1002/jcc.540040211	journal	July 1983
Physical Modeling of Aqueous Solvation Fennell, Christopher J.; Dill, Ken A. Journal of Statistical Physics, Vol. 145, Issue 2 https://doi.org/10.1007/s10955-011-0232-9	journal	June 2011
Molecular Dynamics Study of Liquid Water Rahman, Aneesur; Stillinger, Frank H. The Journal of Chemical Physics, Vol. 55, Issue 7 https://doi.org/10.1063/1.1676585	journal	October 1971
Performance comparison of generalized born and Poisson methods in the calculation of electrostatic solvation energies for protein structures Feig, Michael; Onufriev, Alexey; Lee, Michael S. Journal of Computational Chemistry, Vol. 25, Issue 2 https://doi.org/10.1002/jcc.10378	journal	January 2003
Water and Aqueous Solutions Ben-Naim, Arieh Statistical Thermodynamics for Chemists and Biochemists https://doi.org/10.1007/978-1-4757-1598-9_7	book	January 1992
Thermodynamic Origin of Hofmeister Ion Effects Pegram, Laurel M.; Record, M. Thomas The Journal of Physical Chemistry B, Vol. 112, Issue 31 https://doi.org/10.1021/jp800816a	journal	August 2008
Evidence for an Enhanced Hydronium Concentration at the Liquid Water Surface Petersen, Poul B.; Saykally, Richard J. The Journal of Physical Chemistry B, Vol. 109, Issue 16 https://doi.org/10.1021/jp044479j	journal	April 2005
Phase equilibria in extended simple point charge ice‐water systems Báez, Luis A.; Clancy, Paulette The Journal of Chemical Physics, Vol. 103, Issue 22 https://doi.org/10.1063/1.469938	journal	December 1995
Cooperativity and hydrogen bonding network in water clusters Xantheas, Sotiris S. Chemical Physics, Vol. 258, Issue 2-3 https://doi.org/10.1016/S0301-0104(00)00189-0	journal	August 2000
A thermodynamic analysis of solvation Yu, Hsiang‐Ai; Karplus, Martin The Journal of Chemical Physics, Vol. 89, Issue 4 https://doi.org/10.1063/1.455080	journal	August 1988
Ab initio study of the hydroxide ion–water clusters: An accurate determination of the thermodynamic properties for the processes nH2O+OH−→HO−(H2O)n (n=1–4) Pliego, Josefredo R.; Riveros, José M. The Journal of Chemical Physics, Vol. 112, Issue 9 https://doi.org/10.1063/1.480954	journal	March 2000
Water and other tetrahedral liquids: order, anomalies and solvation Shadrack Jabes, B.; Nayar, Divya; Dhabal, Debdas Journal of Physics: Condensed Matter, Vol. 24, Issue 28 https://doi.org/10.1088/0953-8984/24/28/284116	journal	June 2012
The hydrophobic effect, and fluctuations: The long and the short of it Xi, Erte; Patel, Amish J. Proceedings of the National Academy of Sciences, Vol. 113, Issue 17 https://doi.org/10.1073/pnas.1603014113	journal	April 2016
Supercooled liquids and the glass transition Debenedetti, Pablo G.; Stillinger, Frank H. Nature, Vol. 410, Issue 6825 https://doi.org/10.1038/35065704	journal	March 2001
The MARTINI Force Field: Coarse Grained Model for Biomolecular Simulations Marrink, Siewert J.; Risselada, H. Jelger; Yefimov, Serge The Journal of Physical Chemistry B, Vol. 111, Issue 27 https://doi.org/10.1021/jp071097f	journal	July 2007
A Simple Statistical Mechanical Model of Water Truskett, Thomas M.; Dill, Ken A. The Journal of Physical Chemistry B, Vol. 106, Issue 45 https://doi.org/10.1021/jp021418h	journal	November 2002
Unraveling quantum mechanical effects in water using isotopic fractionation Markland, T. E.; Berne, B. J. Proceedings of the National Academy of Sciences, Vol. 109, Issue 21 https://doi.org/10.1073/pnas.1203365109	journal	May 2012
Alkali halides in water: Ion–solvent correlations and ion–ion potentials of mean force at infinite dilution Pettitt, B. Montgomery; Rossky, Peter J. The Journal of Chemical Physics, Vol. 84, Issue 10 https://doi.org/10.1063/1.449894	journal	May 1986
Innovations and Green Chemistry Horváth, István T.; Anastas, Paul T. Chemical Reviews, Vol. 107, Issue 6 https://doi.org/10.1021/cr078380v	journal	June 2007
Implicit Solvation Models: Equilibria, Structure, Spectra, and Dynamics Cramer, Christopher J.; Truhlar, Donald G. Chemical Reviews, Vol. 99, Issue 8 https://doi.org/10.1021/cr960149m	journal	August 1999
Effect of quantum nuclear motion on hydrogen bonding McKenzie, Ross H.; Bekker, Christiaan; Athokpam, Bijyalaxmi The Journal of Chemical Physics, Vol. 140, Issue 17 https://doi.org/10.1063/1.4873352	journal	May 2014
Drying and Hydrophobic Collapse of Paraffin Plates Huang, Xuhui; Zhou, Ruhong; Berne, Bruce J. The Journal of Physical Chemistry B, Vol. 109, Issue 8 https://doi.org/10.1021/jp045520l	journal	March 2005
Free Energy of Ionic Hydration Hummer, Gerhard; Pratt, Lawrence R.; García, Angel E. The Journal of Physical Chemistry, Vol. 100, Issue 4 https://doi.org/10.1021/jp951011v	journal	January 1996
Activity Coefficients of Nonelectrolyte Solutes in Aqueous Salt Solutions. Long, F. A.; McDevit, W. F. Chemical Reviews, Vol. 51, Issue 1 https://doi.org/10.1021/cr60158a004	journal	August 1952
Additivity Principles in Biochemistry Dill, Ken A. Journal of Biological Chemistry, Vol. 272, Issue 2 https://doi.org/10.1074/jbc.272.2.701	journal	January 1997
Generalized Solvation Heat Capacities ^† Ben-Amotz, Dor; Widom, B. The Journal of Physical Chemistry B, Vol. 110, Issue 40 https://doi.org/10.1021/jp061824r	journal	October 2006
The structure of water surrounding a peptide: a theoretical approach Montgomery Pettitt, B.; Karplus, Martin Chemical Physics Letters, Vol. 136, Issue 5 https://doi.org/10.1016/0009-2614(87)80271-3	journal	May 1987
Calorimetric study of the vitrified liquid water to cubic ice phase transition Hallbrucker, Andreas.; Mayer, Erwin. The Journal of Physical Chemistry, Vol. 91, Issue 3 https://doi.org/10.1021/j100287a002	journal	January 1987
Charge density-dependent strength of hydration and biological structure Collins, K. D. Biophysical Journal, Vol. 72, Issue 1 https://doi.org/10.1016/S0006-3495(97)78647-8	journal	January 1997
Structure and Stability of Water Clusters (H ₂ O) _n , n = 8−20: An Ab Initio Investigation Maheshwary, Shruti; Patel, Nitin; Sathyamurthy, Narayanasami The Journal of Physical Chemistry A, Vol. 105, Issue 46 https://doi.org/10.1021/jp013141b	journal	November 2001
Systematic Improvement of a Classical Molecular Model of Water Wang, Lee-Ping; Head-Gordon, Teresa; Ponder, Jay W. The Journal of Physical Chemistry B, Vol. 117, Issue 34 https://doi.org/10.1021/jp403802c	journal	August 2013
Structure of water; A Monte Carlo calculation Barker, J. A.; Watts, R. O. Chemical Physics Letters, Vol. 3, Issue 3 https://doi.org/10.1016/0009-2614(69)80119-3	journal	March 1969
Origin of Temperature and Pressure Effects on the Radial Distribution Function of Water Urquidi, J.; Singh, S.; Cho, C. H. Physical Review Letters, Vol. 83, Issue 12 https://doi.org/10.1103/PhysRevLett.83.2348	journal	September 1999
Water-Mediated Hydrophobic Interactions Ben-Amotz, Dor Annual Review of Physical Chemistry, Vol. 67, Issue 1 https://doi.org/10.1146/annurev-physchem-040215-112412	journal	May 2016
Hydrophobic Effects on a Molecular Scale Hummer, G.; Garde, S.; García, A. E. The Journal of Physical Chemistry B, Vol. 102, Issue 51 https://doi.org/10.1021/jp982873+	journal	November 1998
Molecular Driving Forces Dill, Ken A.; Bromberg, Sarina; Stigter, Dirk https://doi.org/10.4324/9780203809075	book	October 2010
Pressure dependence of NMR proton spin–lattice relaxation times and shear viscosity in liquid water in the temperature range −15–10 °C DeFries, T.; Jonas, J. The Journal of Chemical Physics, Vol. 66, Issue 3 https://doi.org/10.1063/1.433995	journal	February 1977
Charge Asymmetries in Hydration of Polar Solutes Mobley, David L.; Barber, Alan E.; Fennell, Christopher J. The Journal of Physical Chemistry B, Vol. 112, Issue 8 https://doi.org/10.1021/jp709958f	journal	February 2008
Interactions of urea and other polar compounds in water Roseman, Mark; Jencks, William P. Journal of the American Chemical Society, Vol. 97, Issue 3 https://doi.org/10.1021/ja00836a027	journal	February 1975
Thermodynamics of hydronium and hydroxide surface solvation Hub, Jochen S.; Wolf, Maarten G.; Caleman, Carl Chemical Science, Vol. 5, Issue 5 https://doi.org/10.1039/c3sc52862f	journal	January 2014
Modeling aqueous solvation with semi-explicit assembly Fennell, C. J.; Kehoe, C. W.; Dill, K. A. Proceedings of the National Academy of Sciences, Vol. 108, Issue 8 https://doi.org/10.1073/pnas.1017130108	journal	February 2011
A simple polarizable model of water based on classical Drude oscillators Lamoureux, Guillaume; MacKerell, Alexander D.; Roux, Benoı̂t The Journal of Chemical Physics, Vol. 119, Issue 10 https://doi.org/10.1063/1.1598191	journal	September 2003
Freezing of Confined Water: A Bilayer Ice Phase in Hydrophobic Nanopores Koga, Kenichiro; Zeng, X. C.; Tanaka, Hideki Physical Review Letters, Vol. 79, Issue 26 https://doi.org/10.1103/PhysRevLett.79.5262	journal	December 1997
The hydrophobic effect Widom, B.; Bhimalapuram, P.; Koga, Kenichiro Physical Chemistry Chemical Physics, Vol. 5, Issue 15 https://doi.org/10.1039/b304038k	journal	January 2003
The Importance of Solute−Solvent van der Waals Interactions with Interior Atoms of Biopolymers Pitera, Jed W.; van Gunsteren, Wilfred F. Journal of the American Chemical Society, Vol. 123, Issue 13 https://doi.org/10.1021/ja0057474	journal	April 2001
Potential of mean force between two hydrophobic solutes in water Southall, Noel T.; Dill, Ken A. Biophysical Chemistry, Vol. 101-102 https://doi.org/10.1016/S0301-4622(02)00167-9	journal	December 2002
Temperature and pressure dependence of the optimized soft-sticky dipole-quadrupole-octupole water model Te, Jerez A.; Ichiye, Toshiko The Journal of Chemical Physics, Vol. 132, Issue 11 https://doi.org/10.1063/1.3359432	journal	March 2010
Formation and properties of ice XVI obtained by emptying a type sII clathrate hydrate Falenty, Andrzej; Hansen, Thomas C.; Kuhs, Werner F. Nature, Vol. 516, Issue 7530 https://doi.org/10.1038/nature14014	journal	December 2014
Elucidating the mechanism of selective ion adsorption to the liquid water surface Otten, D. E.; Shaffer, P. R.; Geissler, P. L. Proceedings of the National Academy of Sciences, Vol. 109, Issue 3 https://doi.org/10.1073/pnas.1116169109	journal	January 2012
Novel generalized Born methods Lee, Michael S.; Salsbury, Freddie R.; Brooks, Charles L. The Journal of Chemical Physics, Vol. 116, Issue 24 https://doi.org/10.1063/1.1480013	journal	June 2002
SAMPL3: blinded prediction of host–guest binding affinities, hydration free energies, and trypsin inhibitors Skillman, A. Geoffrey Journal of Computer-Aided Molecular Design, Vol. 26, Issue 5 https://doi.org/10.1007/s10822-012-9580-z	journal	May 2012
Best Face Forward: Crystal-Face Competition at the Ice–Water Interface Shultz, Mary Jane; Bisson, Patrick J.; Brumberg, Alexandra The Journal of Physical Chemistry B, Vol. 118, Issue 28 https://doi.org/10.1021/jp500956w	journal	May 2014
The interpretation of water anomalies in terms of core-softened models Jagla, E. A. Brazilian Journal of Physics, Vol. 34, Issue 1 https://doi.org/10.1590/S0103-97332004000100003	journal	January 2004
Anomalous waterlike behavior in spherically-symmetric water models optimized with the relative entropy Chaimovich, Aviel; Shell, M. Scott Physical Chemistry Chemical Physics, Vol. 11, Issue 12 https://doi.org/10.1039/b818512c	journal	January 2009
Two-state thermodynamics and the possibility of a liquid-liquid phase transition in supercooled TIP4P/2005 water Singh, Rakesh S.; Biddle, John W.; Debenedetti, Pablo G. The Journal of Chemical Physics, Vol. 144, Issue 14 https://doi.org/10.1063/1.4944986	journal	April 2016
Unraveling the mechanism of selective ion transport in hydrophobic subnanometer channels Li, Hui; Francisco, Joseph S.; Zeng, Xiao Cheng Proceedings of the National Academy of Sciences, Vol. 112, Issue 35 https://doi.org/10.1073/pnas.1513718112	journal	August 2015
The nature of the hydrated excess proton in water Marx, Dominik; Tuckerman, Mark E.; Hutter, Jürg Nature, Vol. 397, Issue 6720 https://doi.org/10.1038/17579	journal	February 1999
A review on emerging contaminants in wastewaters and the environment: Current knowledge, understudied areas and recommendations for future monitoring Petrie, Bruce; Barden, Ruth; Kasprzyk-Hordern, Barbara Water Research, Vol. 72 https://doi.org/10.1016/j.watres.2014.08.053	journal	April 2015
Comparison of simple potential functions for simulating liquid water Jorgensen, William L.; Chandrasekhar, Jayaraman; Madura, Jeffry D. The Journal of Chemical Physics, Vol. 79, Issue 2 https://doi.org/10.1063/1.445869	journal	July 1983
Microscopic structure of water at elevated pressures and temperatures Sahle, C. J.; Sternemann, C.; Schmidt, C. Proceedings of the National Academy of Sciences, Vol. 110, Issue 16 https://doi.org/10.1073/pnas.1220301110	journal	March 2013
Single-ion Setschenow coefficients for several hydrophobic non-electrolytes in aqueous electrolyte solutions Perez-Tejeda, P.; Maestre, A.; Delgado-Cobos, P. Canadian Journal of Chemistry, Vol. 68, Issue 2 https://doi.org/10.1139/v90-032	journal	February 1990
Multiscale Coarse-Graining of Mixed Phospholipid/Cholesterol Bilayers Izvekov, Sergei; Voth, Gregory A. Journal of Chemical Theory and Computation, Vol. 2, Issue 3 https://doi.org/10.1021/ct050300c	journal	May 2006
Thermodynamic and structural aspects of the potential energy surface of simulated water Starr, Francis W.; Sastry, Srikanth; La Nave, Emilia Physical Review E, Vol. 63, Issue 4 https://doi.org/10.1103/PhysRevE.63.041201	journal	March 2001
Supercooled water and the kinetic glass transition Sciortino, F.; Gallo, P.; Tartaglia, P. Physical Review E, Vol. 54, Issue 6 https://doi.org/10.1103/PhysRevE.54.6331	journal	December 1996
The structural origin of anomalous properties of liquid water Nilsson, Anders; Pettersson, Lars G. M. Nature Communications, Vol. 6, Issue 1 https://doi.org/10.1038/ncomms9998	journal	December 2015
Using Interpolation for Fast and Accurate Calculation of Ion–Ion Interactions Lukšič, Miha; Fennell, Christopher J.; Dill, Ken A. The Journal of Physical Chemistry B, Vol. 118, Issue 28 https://doi.org/10.1021/jp501141j	journal	March 2014
On the structural and transport properties of the soft sticky dipole and related single-point water models Fennell, Christopher J.; Gezelter, J. Daniel The Journal of Chemical Physics, Vol. 120, Issue 19 https://doi.org/10.1063/1.1697381	journal	May 2004
Water conduction through the hydrophobic channel of a carbon nanotube Hummer, G.; Rasaiah, J. C.; Noworyta, J. P. Nature, Vol. 414, Issue 6860 https://doi.org/10.1038/35102535	journal	November 2001
New perspectives on hydrophobic effects Hummer, G.; Garde, S.; Garcı́a, A. E. Chemical Physics, Vol. 258, Issue 2-3 https://doi.org/10.1016/S0301-0104(00)00115-4	journal	August 2000
Emerging desalination technologies for water treatment: A critical review Subramani, Arun; Jacangelo, Joseph G. Water Research, Vol. 75 https://doi.org/10.1016/j.watres.2015.02.032	journal	May 2015
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
Snow and ice crystals Furukawa, Yoshinori; Wettlaufer, John S. Physics Today, Vol. 60, Issue 12 https://doi.org/10.1063/1.2825081	journal	December 2007
Supercooled and glassy water Debenedetti, Pablo G. Journal of Physics: Condensed Matter, Vol. 15, Issue 45 https://doi.org/10.1088/0953-8984/15/45/R01	journal	October 2003
Infrared spectra and isomeric structures of hydroxide ion-water clusters OH- (H ₂ O) _1-5 : a comparison with H ₃ O (H ₂ O) _1-5 Chaudhuri, C.; Wang, Y. -S.; Jiang, J. C. Molecular Physics, Vol. 99, Issue 14 https://doi.org/10.1080/00268970110046312	journal	July 2001
Atomistic simulation of ion solvation in water explains surface preference of halides Caleman, C.; Hub, J. S.; van Maaren, P. J. Proceedings of the National Academy of Sciences, Vol. 108, Issue 17 https://doi.org/10.1073/pnas.1017903108	journal	April 2011
Unified description of temperature-dependent hydrogen-bond rearrangements in liquid water Smith, J. D.; Cappa, C. D.; Wilson, K. R. Proceedings of the National Academy of Sciences, Vol. 102, Issue 40 https://doi.org/10.1073/pnas.0506899102	journal	September 2005
A New Approach for Investigating the Molecular Recognition of Protein: Toward Structure-Based Drug Design Based on the 3D-RISM Theory Kiyota, Yasuomi; Yoshida, Norio; Hirata, Fumio Journal of Chemical Theory and Computation, Vol. 7, Issue 11 https://doi.org/10.1021/ct200358h	journal	October 2011
Optimized Cluster Expansions for Classical Fluids. II. Theory of Molecular Liquids Chandler, David; Andersen, Hans C. The Journal of Chemical Physics, Vol. 57, Issue 5 https://doi.org/10.1063/1.1678513	journal	September 1972
Clarifying the glass-transition behaviour of water by comparison with hyperquenched inorganic glasses Yue, Yuanzheng; Angell, C. Austen Nature, Vol. 427, Issue 6976 https://doi.org/10.1038/nature02295	journal	February 2004
Water Determines the Structure and Dynamics of Proteins Bellissent-Funel, Marie-Claire; Hassanali, Ali; Havenith, Martina Chemical Reviews, Vol. 116, Issue 13 https://doi.org/10.1021/acs.chemrev.5b00664	journal	April 2016
Statistical Analyses of Hydrophobic Interactions: A Mini-Review Pratt, Lawrence R.; Chaudhari, Mangesh I.; Rempe, Susan B. The Journal of Physical Chemistry B, Vol. 120, Issue 27 https://doi.org/10.1021/acs.jpcb.6b04082	journal	June 2016
Free Volume and Entropy in Condensed Systems III. Entropy in Binary Liquid Mixtures; Partial Molal Entropy in Dilute Solutions; Structure and Thermodynamics in Aqueous Electrolytes Frank, Henry S.; Evans, Marjorie W. The Journal of Chemical Physics, Vol. 13, Issue 11 https://doi.org/10.1063/1.1723985	journal	November 1945
Integral Equation Study of the Hydrophobic Interaction between Graphene Plates Howard, Jesse J.; Perkyns, John S.; Choudhury, Niharendu Journal of Chemical Theory and Computation, Vol. 4, Issue 11 https://doi.org/10.1021/ct8002817	journal	October 2008
Water's second glass transition Amann-Winkel, K.; Gainaru, C.; Handle, P. H. Proceedings of the National Academy of Sciences, Vol. 110, Issue 44 https://doi.org/10.1073/pnas.1311718110	journal	October 2013
Proton transfer through the water gossamer Hassanali, Ali; Giberti, Federico; Cuny, Jérôme Proceedings of the National Academy of Sciences, Vol. 110, Issue 34 https://doi.org/10.1073/pnas.1306642110	journal	July 2013
Multipole moments of water molecules and the aqueous solvation of monovalent ions Rodgers, Jocelyn M.; Ichiye, Toshiko Journal of Molecular Liquids, Vol. 228 https://doi.org/10.1016/j.molliq.2016.10.007	journal	February 2017
Ion Pairing in Molecular Simulations of Aqueous Alkali Halide Solutions Fennell, Christopher J.; Bizjak, Alan; Vlachy, Vojko The Journal of Physical Chemistry B, Vol. 113, Issue 19 https://doi.org/10.1021/jp809782z	journal	May 2009
The pressure dependence of hydrophobic interactions is consistent with the observed pressure denaturation of proteins Hummer, G.; Garde, S.; Garcia, A. E. Proceedings of the National Academy of Sciences, Vol. 95, Issue 4 https://doi.org/10.1073/pnas.95.4.1552	journal	February 1998
Thermodynamics of Aqueous Solutions of Noble Gases. I Ben-Naim, A. The Journal of Physical Chemistry, Vol. 69, Issue 10 https://doi.org/10.1021/j100894a003	journal	October 1965
Special Pairs Are Decisive in the Autoionization and Recombination of Water Bai, Chen; Herzfeld, Judith The Journal of Physical Chemistry B, Vol. 121, Issue 16 https://doi.org/10.1021/acs.jpcb.7b02110	journal	April 2017
Anomalies in bulk supercooled water at negative pressure Pallares, G.; El Mekki Azouzi, M.; Gonzalez, M. A. Proceedings of the National Academy of Sciences, Vol. 111, Issue 22 https://doi.org/10.1073/pnas.1323366111	journal	May 2014
Hydrophobic Collapse in Multidomain Protein Folding Zhou, R. Science, Vol. 305, Issue 5690 https://doi.org/10.1126/science.1101176	journal	September 2004
Improved simulation of liquid water by molecular dynamics Stillinger, Frank H.; Rahman, Aneesur The Journal of Chemical Physics, Vol. 60, Issue 4 https://doi.org/10.1063/1.1681229	journal	February 1974
Ultrafast X-ray probing of water structure below the homogeneous ice nucleation temperature Sellberg, J. A.; Huang, C.; McQueen, T. A. Nature, Vol. 510, Issue 7505 https://doi.org/10.1038/nature13266	journal	June 2014
Characterisation of the thermodynamics, structure and dynamics of a water-like model in 2- and 3-dimensions Torres-Carbajal, Alexis; Castañeda-Priego, Ramón Physical Chemistry Chemical Physics, Vol. 18, Issue 26 https://doi.org/10.1039/C6CP01565D	journal	January 2016
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
An extended rism equation for molecular polar fluids Hirata, Fumio; Rossky, Peter J. Chemical Physics Letters, Vol. 83, Issue 2 https://doi.org/10.1016/0009-2614(81)85474-7	journal	October 1981
Temperature Dependence of Inhomogeneous Broadening: On the Meaning of Isosbestic Points Geissler, Phillip L. Journal of the American Chemical Society, Vol. 127, Issue 42 https://doi.org/10.1021/ja0545214	journal	October 2005
A Polarizable Water Model for Intramolecular and Intermolecular Vibrational Spectroscopies Hasegawa, Taisuke; Tanimura, Yoshitaka The Journal of Physical Chemistry B, Vol. 115, Issue 18 https://doi.org/10.1021/jp111308f	journal	May 2011
Folding Simulations for Proteins with Diverse Topologies Are Accessible in Days with a Physics-Based Force Field and Implicit Solvent Nguyen, Hai; Maier, James; Huang, He Journal of the American Chemical Society, Vol. 136, Issue 40 https://doi.org/10.1021/ja5032776	journal	August 2014
Quantum and statistical mechanical studies of liquids. 10. Transferable intermolecular potential functions for water, alcohols, and ethers. Application to liquid water Jorgensen, William L. Journal of the American Chemical Society, Vol. 103, Issue 2 https://doi.org/10.1021/ja00392a016	journal	January 1981
Spatially inhomogeneous bimodal inherent structure of simulated liquid water Wikfeldt, K. T.; Nilsson, A.; Pettersson, L. G. M. Physical Chemistry Chemical Physics, Vol. 13, Issue 44 https://doi.org/10.1039/c1cp22076d	journal	January 2011
Possible relation of water structural relaxation to water anomalies Mallamace, F.; Corsaro, C.; Stanley, H. E. Proceedings of the National Academy of Sciences, Vol. 110, Issue 13 https://doi.org/10.1073/pnas.1221805110	journal	March 2013
Classical electrostatics in biology and chemistry Honig, B.; Nicholls, A. Science, Vol. 268, Issue 5214 https://doi.org/10.1126/science.7761829	journal	May 1995
Computer Simulation of Cosolvent Effects on Hydrophobic Hydration Smith, Paul E. The Journal of Physical Chemistry B, Vol. 103, Issue 3 https://doi.org/10.1021/jp983303c	journal	January 1999
Development of an improved four-site water model for biomolecular simulations: TIP4P-Ew Horn, Hans W.; Swope, William C.; Pitera, Jed W. The Journal of Chemical Physics, Vol. 120, Issue 20 https://doi.org/10.1063/1.1683075	journal	May 2004
The relationship between liquid, supercooled and glassy water Mishima, Osamu; Stanley, H. Eugene Nature, Vol. 396, Issue 6709 https://doi.org/10.1038/24540	journal	November 1998
The Pressure Dependence of Self Diffusion in Supercooled Light and Heavy Water Prielmeier, F. X.; Lang, E. W.; Speedy, R. J. Berichte der Bunsengesellschaft für physikalische Chemie, Vol. 92, Issue 10 https://doi.org/10.1002/bbpc.198800282	journal	October 1988
The relative entropy is fundamental to multiscale and inverse thermodynamic problems Shell, M. Scott The Journal of Chemical Physics, Vol. 129, Issue 14 https://doi.org/10.1063/1.2992060	journal	October 2008
Testing the semi-explicit assembly model of aqueous solvation in the SAMPL4 challenge Li, Libo; Dill, Ken A.; Fennell, Christopher J. Journal of Computer-Aided Molecular Design, Vol. 28, Issue 3 https://doi.org/10.1007/s10822-014-9712-8	journal	January 2014
The Hydrophobic Effect Revisited-Studies with Supramolecular Complexes Imply High-Energy Water as a Noncovalent Driving Force Biedermann, Frank; Nau, Werner M.; Schneider, Hans-Jörg Angewandte Chemie International Edition, Vol. 53, Issue 42 https://doi.org/10.1002/anie.201310958	journal	July 2014
Ion effects on the solution structure of biological macromolecules Von Hippel, Peter H.; Schleich, Thomas Accounts of Chemical Research, Vol. 2, Issue 9 https://doi.org/10.1021/ar50021a001	journal	September 1969
Phase diagram of water in carbon nanotubes Takaiwa, D.; Hatano, I.; Koga, K. Proceedings of the National Academy of Sciences, Vol. 105, Issue 1 https://doi.org/10.1073/pnas.0707917105	journal	December 2007
Competitive interaction of monovalent cations with DNA from 3D-RISM Giambaşu, George M.; Gebala, Magdalena K.; Panteva, Maria T. Nucleic Acids Research, Vol. 43, Issue 17 https://doi.org/10.1093/nar/gkv830	journal	August 2015
AMBER, a package of computer programs for applying molecular mechanics, normal mode analysis, molecular dynamics and free energy calculations to simulate the structural and energetic properties of molecules Pearlman, David A.; Case, David A.; Caldwell, James W. Computer Physics Communications, Vol. 91, Issue 1-3 https://doi.org/10.1016/0010-4655(95)00041-D	journal	September 1995
Sitting at the Edge: How Biomolecules use Hydrophobicity to Tune Their Interactions and Function Patel, Amish J.; Varilly, Patrick; Jamadagni, Sumanth N. The Journal of Physical Chemistry B, Vol. 116, Issue 8 https://doi.org/10.1021/jp2107523	journal	February 2012
Structure and Dynamics of OH ^- (aq) Tuckerman, Mark E.; Chandra, Amalendu; Marx, Dominik Accounts of Chemical Research, Vol. 39, Issue 2 https://doi.org/10.1021/ar040207n	journal	February 2006
3D-RISM-D ock : A New Fragment-Based Drug Design Protocol Nikolić, Dragan; Blinov, Nikolay; Wishart, David Journal of Chemical Theory and Computation, Vol. 8, Issue 9 https://doi.org/10.1021/ct300257v	journal	August 2012
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
Long range influence of an excess proton on the architecture of the hydrogen bond network in large-sized water clusters Mizuse, Kenta; Fujii, Asuka; Mikami, Naohiko The Journal of Chemical Physics, Vol. 126, Issue 23 https://doi.org/10.1063/1.2750669	journal	June 2007
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
Comparative atomistic and coarse-grained study of water: What do we lose by coarse-graining? Wang, Han; Junghans, Christoph; Kremer, Kurt The European Physical Journal E, Vol. 28, Issue 2 https://doi.org/10.1140/epje/i2008-10413-5	journal	January 2009
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
The parametrization of a Thole-type all-atom polarizable water model from first principles and its application to the study of water clusters ( n =2–21) and the phonon spectrum of ice Ih Burnham, Christian J.; Li, Jichen; Xantheas, Sotiris S. The Journal of Chemical Physics, Vol. 110, Issue 9 https://doi.org/10.1063/1.478797	journal	March 1999
Henry’s Constants of 2-Ketones in Aqueous Solutions Containing Inorganic or Quaternary Ammonium Salts Falabella, James B.; Teja, Amyn S. Industrial & Engineering Chemistry Research, Vol. 47, Issue 13 https://doi.org/10.1021/ie8000327	journal	July 2008
Identification of Clathrate Hydrates, Hexagonal Ice, Cubic Ice, and Liquid Water in Simulations: the CHILL+ Algorithm Nguyen, Andrew H.; Molinero, Valeria The Journal of Physical Chemistry B, Vol. 119, Issue 29 https://doi.org/10.1021/jp510289t	journal	November 2014
Building Force Fields: An Automatic, Systematic, and Reproducible Approach Wang, Lee-Ping; Martinez, Todd J.; Pande, Vijay S. The Journal of Physical Chemistry Letters, Vol. 5, Issue 11 https://doi.org/10.1021/jz500737m	journal	May 2014
A statistical mechanical theory for a two-dimensional model of water Urbic, Tomaz; Dill, Ken A. The Journal of Chemical Physics, Vol. 132, Issue 22 https://doi.org/10.1063/1.3454193	journal	June 2010
Analytical model for three-dimensional Mercedes-Benz water molecules Urbic, T. Physical Review E, Vol. 85, Issue 6 https://doi.org/10.1103/PhysRevE.85.061503	journal	June 2012
Applications of nanotechnology in water and wastewater treatment Qu, Xiaolei; Alvarez, Pedro J. J.; Li, Qilin Water Research, Vol. 47, Issue 12 https://doi.org/10.1016/j.watres.2012.09.058	journal	August 2013
Calculation of the electric potential in the active site cleft due to α-helix dipoles Warwicker, J.; Watson, H. C. Journal of Molecular Biology, Vol. 157, Issue 4 https://doi.org/10.1016/0022-2836(82)90505-8	journal	June 1982
Relaxation in liquids, polymers and plastic crystals — strong/fragile patterns and problems Angell, C. A. Journal of Non-Crystalline Solids, Vol. 131-133 https://doi.org/10.1016/0022-3093(91)90266-9	journal	June 1991
A simple model for the intermolecular potential of water Bratko, D.; Blum, L.; Luzar, A. The Journal of Chemical Physics, Vol. 83, Issue 12 https://doi.org/10.1063/1.449585	journal	December 1985
Transformations in methane hydrates Chou, I-M.; Sharma, A.; Burruss, R. C. Proceedings of the National Academy of Sciences, Vol. 97, Issue 25 https://doi.org/10.1073/pnas.250466497	journal	November 2000
Thermodynamic determination of fragility in liquids and a fragile-to-strong liquid transition in water Ito, Kaori; Moynihan, Cornelius T.; Angell, C. Austen Nature, Vol. 398, Issue 6727 https://doi.org/10.1038/19042	journal	April 1999
How Hofmeister ion interactions affect protein stability Baldwin, R. L. Biophysical Journal, Vol. 71, Issue 4, p. 2056-2063 https://doi.org/10.1016/S0006-3495(96)79404-3	journal	October 1996
Specific Ion Effects at the Air/Water Interface Jungwirth, Pavel; Tobias, Douglas J. Chemical Reviews, Vol. 106, Issue 4 https://doi.org/10.1021/cr0403741	journal	April 2006
Testing the semi-explicit assembly solvation model in the SAMPL3 community blind test Kehoe, Charles W.; Fennell, Christopher J.; Dill, Ken A. Journal of Computer-Aided Molecular Design, Vol. 26, Issue 5 https://doi.org/10.1007/s10822-011-9536-8	journal	December 2011
Reverse osmosis desalination: Water sources, technology, and today's challenges Greenlee, Lauren F.; Lawler, Desmond F.; Freeman, Benny D. Water Research, Vol. 43, Issue 9 https://doi.org/10.1016/j.watres.2009.03.010	journal	May 2009
Phase behaviour of metastable water Poole, Peter H.; Sciortino, Francesco; Essmann, Ulrich Nature, Vol. 360, Issue 6402 https://doi.org/10.1038/360324a0	journal	November 1992
Phase Diagram of Water from Computer Simulation Sanz, E.; Vega, C.; Abascal, J. L. F. Physical Review Letters, Vol. 92, Issue 25 https://doi.org/10.1103/PhysRevLett.92.255701	journal	June 2004
The Structure and Entropy of Ice and of Other Crystals with Some Randomness of Atomic Arrangement Pauling, Linus Journal of the American Chemical Society, Vol. 57, Issue 12 https://doi.org/10.1021/ja01315a102	journal	December 1935
Adapting the semi-explicit assembly solvation model for estimating water-cyclohexane partitioning with the SAMPL5 molecules Brini, Emiliano; Paranahewage, S. Shanaka; Fennell, Christopher J. Journal of Computer-Aided Molecular Design, Vol. 30, Issue 11 https://doi.org/10.1007/s10822-016-9961-9	journal	September 2016
Salting-out effects by pressure-corrected 3D-RISM Misin, Maksim; Vainikka, Petteri A.; Fedorov, Maxim V. The Journal of Chemical Physics, Vol. 145, Issue 19 https://doi.org/10.1063/1.4966973	journal	November 2016
An information theory model of hydrophobic interactions. Hummer, G.; Garde, S.; Garcia, A. E. Proceedings of the National Academy of Sciences, Vol. 93, Issue 17 https://doi.org/10.1073/pnas.93.17.8951	journal	August 1996
Isothermal compressibility of supercooled water and evidence for a thermodynamic singularity at −45°C Speedy, R. J.; Angell, C. A. The Journal of Chemical Physics, Vol. 65, Issue 3 https://doi.org/10.1063/1.433153	journal	August 1976
Improved Generalized Born Solvent Model Parameters for Protein Simulations Nguyen, Hai; Roe, Daniel R.; Simmerling, Carlos Journal of Chemical Theory and Computation, Vol. 9, Issue 4 https://doi.org/10.1021/ct3010485	journal	March 2013
Dielectric Constant of Water Confined in a Nanocavity Senapati, Sanjib; Chandra, Amalendu The Journal of Physical Chemistry B, Vol. 105, Issue 22 https://doi.org/10.1021/jp011058i	journal	June 2001
Observation of extreme phase transition temperatures of water confined inside isolated carbon nanotubes Agrawal, Kumar Varoon; Shimizu, Steven; Drahushuk, Lee W. Nature Nanotechnology, Vol. 12, Issue 3 https://doi.org/10.1038/nnano.2016.254	journal	November 2016
Calculating total electrostatic energies with the nonlinear Poisson-Boltzmann equation Sharp, Kim A.; Honig, Barry. The Journal of Physical Chemistry, Vol. 94, Issue 19 https://doi.org/10.1021/j100382a068	journal	September 1990
The unique nature of H ⁺ in water Stoyanov, Evgenii S.; Stoyanova, Irina V.; Reed, Christopher A. Chem. Sci., Vol. 2, Issue 3 https://doi.org/10.1039/C0SC00415D	journal	January 2011
An MM/3D-RISM Approach for Ligand Binding Affinities Genheden, Samuel; Luchko, Tyler; Gusarov, Sergey The Journal of Physical Chemistry B, Vol. 114, Issue 25 https://doi.org/10.1021/jp101461s	journal	July 2010
Water-like solvation thermodynamics in a spherically symmetric solvent model with two characteristic lengths Buldyrev, S. V.; Kumar, P.; Debenedetti, P. G. Proceedings of the National Academy of Sciences, Vol. 104, Issue 51 https://doi.org/10.1073/pnas.0708427104	journal	December 2007
Oxygen as a Site Specific Probe of the Structure of Water and Oxide Materials Zeidler, Anita; Salmon, Philip S.; Fischer, Henry E. Physical Review Letters, Vol. 107, Issue 14 https://doi.org/10.1103/PhysRevLett.107.145501	journal	September 2011
Quantum, intramolecular flexibility, and polarizability effects on the reproduction of the density anomaly of liquid water by simple potential functions Mahoney, Michael W.; Jorgensen, William L. The Journal of Chemical Physics, Vol. 115, Issue 23 https://doi.org/10.1063/1.1418243	journal	December 2001
Small molecule hydration energy and entropy from 3D-RISM Johnson, J.; Case, D. A.; Yamazaki, T. Journal of Physics: Condensed Matter, Vol. 28, Issue 34 https://doi.org/10.1088/0953-8984/28/34/344002	journal	July 2016
Dynamical properties of the soft sticky dipole model of water: Molecular dynamics simulations Chandra, Amalendu; Ichiye, Toshiko The Journal of Chemical Physics, Vol. 111, Issue 6 https://doi.org/10.1063/1.479546	journal	August 1999
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
Et tu, Grotthuss! and other unfinished stories Cukierman, Samuel Biochimica et Biophysica Acta (BBA) - Bioenergetics, Vol. 1757, Issue 8 https://doi.org/10.1016/j.bbabio.2005.12.001	journal	August 2006
Crossover to potential energy landscape dominated dynamics in a model glass-forming liquid Schrøder, Thomas B.; Sastry, Srikanth; Dyre, Jeppe C. The Journal of Chemical Physics, Vol. 112, Issue 22 https://doi.org/10.1063/1.481621	journal	June 2000
Exploring protein native states and large-scale conformational changes with a modified generalized born model Onufriev, Alexey; Bashford, Donald; Case, David A. Proteins: Structure, Function, and Bioinformatics, Vol. 55, Issue 2 https://doi.org/10.1002/prot.20033	journal	March 2004
A flexible/polarizable simple point charge water model Zhu, S. B.; Yao, S.; Zhu, J. B. The Journal of Physical Chemistry, Vol. 95, Issue 16 https://doi.org/10.1021/j100169a031	journal	August 1991
Soft sticky dipole-quadrupole-octupole potential energy function for liquid water: An approximate moment expansion Ichiye, Toshiko; Tan, Ming-Liang The Journal of Chemical Physics, Vol. 124, Issue 13 https://doi.org/10.1063/1.2161201	journal	April 2006
Calculation of the free energy of solvation from molecular dynamics simulations Gonçalves, P. F. B.; Stassen, H. Pure and Applied Chemistry, Vol. 76, Issue 1 https://doi.org/10.1351/pac200476010231	journal	January 2004
Direct Measurement of Competing Quantum Effects on the Kinetic Energy of Heavy Water upon Melting Romanelli, Giovanni; Ceriotti, Michele; Manolopoulos, David E. The Journal of Physical Chemistry Letters, Vol. 4, Issue 19 https://doi.org/10.1021/jz401538r	journal	September 2013
Water Confined in Nanotubes and between Graphene Sheets: A First Principle Study Cicero, Giancarlo; Grossman, Jeffrey C.; Schwegler, Eric Journal of the American Chemical Society, Vol. 130, Issue 6 https://doi.org/10.1021/ja074418+	journal	January 2008
Salty Glycerol versus Salty Water Surface Organization: Bromide and Iodide Surface Propensities Huang, Zishuai; Hua, Wei; Verreault, Dominique The Journal of Physical Chemistry A, Vol. 117, Issue 29 https://doi.org/10.1021/jp4020228	journal	May 2013
A Blind Challenge for Computational Solvation Free Energies: Introduction and Overview Guthrie, J. Peter The Journal of Physical Chemistry B, Vol. 113, Issue 14 https://doi.org/10.1021/jp806724u	journal	April 2009
The hydrophobic effect Kronberg, Bengt Current Opinion in Colloid & Interface Science, Vol. 22 https://doi.org/10.1016/j.cocis.2016.02.001	journal	April 2016
AGBNP: An analytic implicit solvent model suitable for molecular dynamics simulations and high-resolution modeling Gallicchio, Emilio; Levy, Ronald M. Journal of Computational Chemistry, Vol. 25, Issue 4 https://doi.org/10.1002/jcc.10400	journal	January 2004
Studies on the activity coefficient of benzene and its derivatives in aqueous salt solutions Wen-Hui, Xie; Jing-Zhe, Su; Xi-Ming, Xie Thermochimica Acta, Vol. 169 https://doi.org/10.1016/0040-6031(90)80154-Q	journal	November 1990
A Cavity Corrected 3D-RISM Functional for Accurate Solvation Free Energies Truchon, Jean-François; Pettitt, B. Montgomery; Labute, Paul Journal of Chemical Theory and Computation, Vol. 10, Issue 3 https://doi.org/10.1021/ct4009359	journal	February 2014
The Activity Coefficient of Benzene in Aqueous Salt Solutions McDevit, W. F.; Long, F. A. Journal of the American Chemical Society, Vol. 74, Issue 7 https://doi.org/10.1021/ja01127a048	journal	April 1952
Differences in hydration structure near hydrophobic and hydrophilic amino acids Head-Gordon, T.; Sorenson, J. M.; Pertsemlidis, A. Biophysical Journal, Vol. 73, Issue 4 https://doi.org/10.1016/S0006-3495(97)78241-9	journal	October 1997
Ueber die Constitution des flüssigen Wassers Röntgen, W. C. Annalen der Physik und Chemie, Vol. 281, Issue 1 https://doi.org/10.1002/andp.18922810108	journal	January 1892
An investigation of ion-pairing of alkali metal halides in aqueous solutions using the electrical conductivity and the Monte Carlo computer simulation methods Gujt, Jure; Bešter-Rogač, Marija; Hribar-Lee, Barbara Journal of Molecular Liquids, Vol. 190 https://doi.org/10.1016/j.molliq.2013.09.025	journal	February 2014
Systematic coarse-graining of molecular models by the Newton inversion method Lyubartsev, Alexander; Mirzoev, Alexander; Chen, LiJun Faraday Discuss., Vol. 144 https://doi.org/10.1039/B901511F	journal	January 2010
Water's Hydrogen Bonds in the Hydrophobic Effect: A Simple Model Xu, Huafeng; Dill, Ken A. The Journal of Physical Chemistry B, Vol. 109, Issue 49 https://doi.org/10.1021/jp0526750	journal	December 2005
Proton Transfer, Acid-Base Catalysis, and Enzymatic Hydrolysis. Part I: ELEMENTARY PROCESSES Eigen, M. Angewandte Chemie International Edition in English, Vol. 3, Issue 1 https://doi.org/10.1002/anie.196400011	journal	January 1964
Soft Sticky Dipole Potential for Liquid Water: A New Model Liu, Yi; Ichiye, Toshiko The Journal of Physical Chemistry, Vol. 100, Issue 7 https://doi.org/10.1021/jp952324t	journal	January 1996
The inhomogeneous structure of water at ambient conditions Huang, C.; Wikfeldt, K. T.; Tokushima, T. Proceedings of the National Academy of Sciences, Vol. 106, Issue 36 https://doi.org/10.1073/pnas.0904743106	journal	August 2009
Interactions between macromolecules and ions: the Hofmeister series Zhang, Y.; Cremer, P. Current Opinion in Chemical Biology, Vol. 10, Issue 6 https://doi.org/10.1016/j.cbpa.2006.09.020	journal	December 2006
Antifreezes Act as Catalysts for Methane Hydrate Formation from Ice McLaurin, Graham; Shin, Kyuchul; Alavi, Saman Angewandte Chemie International Edition, Vol. 53, Issue 39 https://doi.org/10.1002/anie.201403638	journal	August 2014
Myths about the Proton. The Nature of H ⁺ in Condensed Media Reed, Christopher A. Accounts of Chemical Research, Vol. 46, Issue 11 https://doi.org/10.1021/ar400064q	journal	July 2013
Statistical Mechanics of “Waterlike” Particles in Two Dimensions. I. Physical Model and Application of the Percus–Yevick Equation Ben‐Naim, A. The Journal of Chemical Physics, Vol. 54, Issue 9 https://doi.org/10.1063/1.1675414	journal	May 1971
A second generation distributed point polarizable water model Kumar, Revati; Wang, Fang-Fang; Jenness, Glen R. The Journal of Chemical Physics, Vol. 132, Issue 1 https://doi.org/10.1063/1.3276460	journal	January 2010
Communication: Accurate hydration free energies at a wide range of temperatures from 3D-RISM Misin, Maksim; Fedorov, Maxim V.; Palmer, David S. The Journal of Chemical Physics, Vol. 142, Issue 9 https://doi.org/10.1063/1.4914315	journal	March 2015
The SAMPL2 blind prediction challenge: introduction and overview Geballe, Matthew T.; Skillman, A. Geoffrey; Nicholls, Anthony Journal of Computer-Aided Molecular Design, Vol. 24, Issue 4 https://doi.org/10.1007/s10822-010-9350-8	journal	April 2010
Protons and Hydroxide Ions in Aqueous Systems Agmon, Noam; Bakker, Huib J.; Campen, R. Kramer Chemical Reviews, Vol. 116, Issue 13 https://doi.org/10.1021/acs.chemrev.5b00736	journal	April 2016
Molecular segregation observed in a concentrated alcohol–water solution Dixit, S.; Crain, J.; Poon, W. C. K. Nature, Vol. 416, Issue 6883 https://doi.org/10.1038/416829a	journal	April 2002
Solvent fluctuations in hydrophobic cavity–ligand binding kinetics Setny, Piotr; Baron, Riccardo; Michael Kekenes-Huskey, Peter Proceedings of the National Academy of Sciences, Vol. 110, Issue 4 https://doi.org/10.1073/pnas.1221231110	journal	January 2013
An Integral Equation To Describe the Solvation of Polar Molecules in Liquid Water Beglov, Dmitrii; Roux, Benoît The Journal of Physical Chemistry B, Vol. 101, Issue 39 https://doi.org/10.1021/jp971083h	journal	September 1997
On the time required to freeze water Espinosa, J. R.; Navarro, C.; Sanz, E. The Journal of Chemical Physics, Vol. 145, Issue 21 https://doi.org/10.1063/1.4965427	journal	December 2016
Isochoric temperature differential of the x-ray structure factor and structural rearrangements in low-temperature heavy water Bosio, Louis; Chen, Sow Hsin; Teixeira, José Physical Review A, Vol. 27, Issue 3 https://doi.org/10.1103/PhysRevA.27.1468	journal	March 1983
Energetics of interactions of aromatic hydrocarbons with water Makhatadze, George I.; Privalov, Peter L. Biophysical Chemistry, Vol. 50, Issue 3 https://doi.org/10.1016/0301-4622(93)E0096-N	journal	June 1994
Solvation Thermodynamics of Organic Molecules by the Molecular Integral Equation Theory: Approaching Chemical Accuracy Ratkova, Ekaterina L.; Palmer, David S.; Fedorov, Maxim V. Chemical Reviews, Vol. 115, Issue 13 https://doi.org/10.1021/cr5000283	journal	June 2015
Drilling for Earthquakes Kuchment, Anna Scientific American, Vol. 315, Issue 1 https://doi.org/10.1038/scientificamerican0716-46	journal	June 2016
On the Role of Nonspherical Cavities in Short Length-Scale Density Fluctuations in Water Sosso, Gabriele Cesare; Caravati, Sebastiano; Rotskoff, Grant The Journal of Physical Chemistry A, Vol. 121, Issue 1 https://doi.org/10.1021/acs.jpca.6b11168	journal	December 2016
The heat capacity and glass transition of hyperquenched glassy water Hallbrucker, Andreas; Mayer, Erwin; Johari, G. P. Philosophical Magazine B, Vol. 60, Issue 2 https://doi.org/10.1080/13642818908211189	journal	August 1989
Theory of the hydrophobic effect Pratt, Lawrence R.; Chandler, David The Journal of Chemical Physics, Vol. 67, Issue 8 https://doi.org/10.1063/1.435308	journal	October 1977
Blind prediction of solvation free energies from the SAMPL4 challenge Mobley, David L.; Wymer, Karisa L.; Lim, Nathan M. Journal of Computer-Aided Molecular Design, Vol. 28, Issue 3 https://doi.org/10.1007/s10822-014-9718-2	journal	March 2014
SAMPL5: 3D-RISM partition coefficient calculations with partial molar volume corrections and solute conformational sampling Luchko, Tyler; Blinov, Nikolay; Limon, Garrett C. Journal of Computer-Aided Molecular Design, Vol. 30, Issue 11 https://doi.org/10.1007/s10822-016-9947-7	journal	September 2016
Salting-In and Salting-Out of Hydrophobic Solutes in Aqueous Salt Solutions Kalra, Amrit; Tugcu, Nihal; Cramer, Steven M. The Journal of Physical Chemistry B, Vol. 105, Issue 27 https://doi.org/10.1021/jp010568+	journal	June 2001
Hydration Effects on the HET-s Prion and Amyloid-β Fibrillous Aggregates, Studied with Three-Dimensional Molecular Theory of Solvation Yamazaki, Takeshi; Blinov, Nikolay; Wishart, David Biophysical Journal, Vol. 95, Issue 10 https://doi.org/10.1529/biophysj.107.123000	journal	November 2008
Oil/Water Transfer Is Partly Driven by Molecular Shape, Not Just Size Fennell, Christopher J.; Kehoe, Charlie; Dill, Ken A. Journal of the American Chemical Society, Vol. 132, Issue 1 https://doi.org/10.1021/ja906399e	journal	January 2010
Competing quantum effects in the dynamics of a flexible water model Habershon, Scott; Markland, Thomas E.; Manolopoulos, David E. The Journal of Chemical Physics, Vol. 131, Issue 2 https://doi.org/10.1063/1.3167790	journal	July 2009
Water at nanoscale confined in single-walled carbon nanotubes studied by NMR Ghosh, S.; Ramanathan, K. V.; Sood, A. K. Europhysics Letters (EPL), Vol. 65, Issue 5 https://doi.org/10.1209/epl/i2003-10160-9	journal	March 2004
Hydration Structure and Intermolecular Interaction in Polyelectrolytes Zundel, G. Angewandte Chemie International Edition in English, Vol. 8, Issue 7 https://doi.org/10.1002/anie.196904991	journal	July 1969
Confined Water as Model of Supercooled Water Cerveny, Silvina; Mallamace, Francesco; Swenson, Jan Chemical Reviews, Vol. 116, Issue 13 https://doi.org/10.1021/acs.chemrev.5b00609	journal	March 2016
Recombination of hydrogen ion (H+) and hydroxide in pure liquid water Natzle, Wesley C.; Moore, C. Bradley The Journal of Physical Chemistry, Vol. 89, Issue 12 https://doi.org/10.1021/j100258a035	journal	June 1985
Study of multipole contributions to the structure of water around ions in solution using the soft sticky dipole-quadrupole-octupole (SSDQO) model of water Tan, Ming-Liang; Lucan, Laurentia; Ichiye, Toshiko The Journal of Chemical Physics, Vol. 124, Issue 17 https://doi.org/10.1063/1.2177240	journal	May 2006
Electronic and nuclear quantum effects on the ice XI/ice Ih phase transition Pamuk, Betül; Allen, Philip B.; Fernández-Serra, M. -V. Physical Review B, Vol. 92, Issue 13 https://doi.org/10.1103/PhysRevB.92.134105	journal	October 2015
Dynamics of Water Confined in the Interdomain Region of a Multidomain Protein ^† Hua, Lan; Huang, Xuhui; Zhou, Ruhong The Journal of Physical Chemistry B, Vol. 110, Issue 8 https://doi.org/10.1021/jp055399y	journal	March 2006
Water surface is acidic Buch, V.; Milet, A.; Vacha, R. Proceedings of the National Academy of Sciences, Vol. 104, Issue 18 https://doi.org/10.1073/pnas.0611285104	journal	April 2007
Formation of Glasses from Liquids and Biopolymers Angell, C. A. Science, Vol. 267, Issue 5206 https://doi.org/10.1126/science.267.5206.1924	journal	March 1995
Autoionization in Liquid Water Geissler, P. L. Science, Vol. 291, Issue 5511 https://doi.org/10.1126/science.1056991	journal	March 2001
Tuning the Liquid-Liquid Transition by Modulating the Hydrogen-Bond Angular Flexibility in a Model for Water Smallenburg, Frank; Sciortino, Francesco Physical Review Letters, Vol. 115, Issue 1 https://doi.org/10.1103/PhysRevLett.115.015701	journal	July 2015

Figures / Tables (35)

Similar Records

Thermodynamic and Kinetic Transitions of Liquids in Nanoconfinement

Journal Article · Fri Nov 13 00:00:00 EST 2020 · Accounts of Chemical Research · OSTI ID:1394872

Sen, Sabyasachi; Risbud, Subhash H.; Bartl, Michael H.

Enhanced Formation of Solvent-Shared Ion Pairs in Aqueous Calcium Perchlorate Solution toward Saturated Concentration or Deep Supercooling Temperature and Its Effects on the Water Structure

Journal Article · Tue Oct 22 00:00:00 EDT 2019 · Journal of Physical Chemistry. B, Condensed Matter, Materials, Surfaces, Interfaces and Biophysical Chemistry · OSTI ID:1394872

Tu, Shen; Lobanov, Sergey S.; Bai, Jianming; +5 more

Technology Strategy Assessment: Findings from Storage Innovations 2030 Bidirectional Hydrogen Storage

Technical Report · Thu Jun 01 00:00:00 EDT 2023 · OSTI ID:1394872

Balliet, W. Hill; Casteel, Micah Joel

Related Subjects

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY

Title: How Water’s Properties Are Encoded in Its Molecular Structure and Energies

Citation Formats

References (368)

Figures / Tables (35)

Similar Records

Related Subjects