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DFT-based molecular dynamics/Monte Carlo simulations on water et al AIMD on water Other simulations on water Other simulations/experiments DFT-based simulations on liquid water 2017 Mass density fluctuations in quantum and classical descriptions of liquid water Mirza Galib, Timothy T Duignan, Yannick Misteli, Marcel D Baer, Gregory K Schenter, Jürg Hutter and Christopher J Mundy The Journal of Chemical Physics 146, 244501 (2018) Quantum dynamics and spectroscopy of ab initio liquid water: The interplay of nuclear and electronic Quantum effects Ondrej Marsalek and Thomas E Markland The Journal of Physical Chemistry Letters 8, 1545-1551 (2017) Ab initio molecular dynamics simulations of liquid water using high quality meta-GGA functionals Luis Ruiz Pestana, Narbe Mardirossian, Martin Head-Gordon and Teresa Head-Gordon Chemical Science 8, 3554-3565 (2017) 2016 Why is MP2-water "cooler" and "denser" than DFT-water? Soohaeng Yoo Willow, Xiao Cheng Zeng, Sotiris S Xantheas, Kwang S Kim and So Hirata The Journal of Physical Review Letters 7, 680-684 (2016) Melting temperature of water: DFT-based molecular dynamics simulations with D3 dispersion correction Ari Paavo Seitsonen and Taras Bryk Physical Review B 94, 184111 (2016) Ab initio molecular dynamics study of collective excitations in liquid H2O and D2O: Effect of dispersion corrections Taras Bryk and Ari Paavo Seitsonen Condensed Matter Physics 19, 23604 (2016) The structure of liquid water up to 360 MPa from X-ray diffraction measurements using a high Q-range and from molecular simulation L B Skinner, M Galib, J L Fulton, C J Mundy, J B Parise, V-T Pham, G K Schenter and C J Benmore The Journal of Chemical Physics 144, 134504 (2016) Probing defects and correlations in the hydrogen-bond network of ab initio water Piero Gasparotto, Ali A Hassanali and Michele Ceriotti Journal of Chemical Theory and Computation 12, 1953-1964 (2016) Liquid water through density-functional molecular dynamics: Plane-wave vs atomic-orbital basis sets Giacomo Miceli, J&uulm;rg Hutter and Alfredo Pasquarello Journal of Chemical Theory and Computation 12, 3456-3462 (2016) 2015 Probing the structural and dynamical properties of liquid water with models including non-lcoal electron correlation Mauro Del Ben, Jürg Hutter and Joost VandeVondele The Journal of Chemical Physics 143, 054506 (2015) Isobaric first-principles molecular dynamics of liquid water with nonlocal van der Waals interactions Giacomo Miceli, Stefano de Gironcoli and Alfredo Pasquarello The Journal of Chemical Physics 142, 034501 (2015) Local structure analysis in ab initio liquid water Biswajit Santra, Robert A DiStasio, Fausto Martelli and Roberto Car Molecular Physics 113, 2829-2841 (2015) Ab initio molecular Dynamics Approach to a Quantitative Description of Ion Pairing in water Eva Pluhařová, Ondrej Marsalek, Burkhard Schmid and Pavel Jungwirth The Journal of Physical Chemistry Letters 4, 4177-4181 (2013) Redox levels in aqueous solution: Effect of van der Waals interactions and hybrid functionals Francesco Ambrosio, Giacomo Miceli and Alfredo Pasquarello The Journal of Chemical Physics 143, 244508 (2015) Density and Compressibility of liquid water and Ice from First-Principles Simulations with Hybrid Functionals Alex P Gaiduk, Franĉois Gygi and Giulia Galli The Journal of Physical Chemistry Letters 6, 2902-2908 (2015) Ultrafast vibrational echo spectroscopy of liquid water from first-principles simulations Deepak Ojha and Amalendu Chandra The Journal of Physical Chemistry B 119, 11215-11228 (2015) 2014 Quantum fluctuations and isotope effects in ab initio descriptions of water Lu Wang, Michele Ceriotti and Thomas E Markland The Journal of Chemical Physics 141, 104502 (2014) The role of quantum effects on structural and electronic fluctuations in neat and charged water Federico Giberti, Ali A Hassanali, Michele Ceriotti and Michele Parrinello The Journal of Physical Chemistry B 118, 13226-13235 (2014) Aqueous solutions: state of the art in ab initio molecular dynamics Ali A Hassanali, Jérôme Cuny, Vincenzo Verdolino and Michele Parrinello Philosophical Transactions A 373, 20120482 (2014) Structure, dynamics and spectral functions of water from first-principles molecular dynamics Arindam Bankura, Anwesa Karmakar, Vincenzo Carnevale, Amalendu Chandra and Michael L Klein Journal of Physical Chemistry C 118, 29401-29411 (2014) 2013 Raman spectra of liquid water from ab initio molecular dynamics: Vibrational signatures of charge fluctuations in the hydrogen bond network Quan Wan, Leonardo Spanu, Giulia Galli and François Gygi Journal of Chemical Theory and Computation 9, 4124-4130 (2013) Vibrational sum frequency generation spectroscopy of the water liquid-vapour interface from density functional theory-based molecular dynamics simulation Marialore Sulpizi, Mathieu Salanne, Michiel Sprik and Marie-Pierre Gaigeot The Journal of Physical Chemistry Letters 4, 83-87 (2013) Water dynamics: Relation between hydrogen bond bifurcations, molecular jumps, local density and hydrophobicity John Tatini Titantah and Mikko Karttunen Scientific Reports 3, 2991 (2013) Nuclear quantum effects and hydrogen bond fluctuations in water Michele Ceriotti, Jérôme Cuny, Michele Parrinello and David E Manolopoulos Proceedings of the National Academy of Sciences of the USA 110, 15591-15596 (2013) Microscopic structure of water at elevated pressures and temperatures Christoph J Sahle, Christian Sternemann, Christian Schmidt, Susi Lehtola, Sandro Jahn, Laura Simonelli, Simo Huotari, Mikko Hakala, Tuomas Pylkkänen, Alexander Nyrow, Kolja Mende, Metin Tolan, Keijo Hämäläinen and Max Wilke Proceedings of the National Academy of Sciences of the USA 110, 6301 (2013) A closer look at supercritical water Giulia Galli and Ding Pan Proceedings of the National Academy of Sciences of the USA 110, 6250-6251 (2013) 2012 Ab initio molecular dynamics study of water at constant pressure using converged basis sets and empirical dispersion corrections Zhonghua Ma, Yanli Zhang and Mark E Tuckerman Journal of Chemical Physics 137, 044506 (2012) 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 I-Chun Lin, Ari P Seitsonen, Ivano Tavernelli and Ursula Röthlisberger Journal of Chemical Theory and Computation 8, 3902-3910 (2012) Probing the structure of salt water under confinement with first- principles molecular dynamics and theoretical X-ray absorption spectroscopy Heather J Kulik, Eric Schwegler and Giulia Galli Journal of Physical Chemistry Letters 3, 2653-2658 (2012) Understanding the origins of dipolar couplings and correlated motion in the vibrational spectrum of water Matthias Heyden, Jian Sun, Harald Forbert, Gerald Mathias, Martina Havenith and Dominik Marx Journal of Physical Chemistry Letters 3, 2135-2140 (2012) Polarisation dependent resonant x-ray emission spectroscopy of D2O and H2O water: Assignment of the local molecular orbital symmetry Takashi Tokushima, Yuka Horikawa, Hidemi Arai, Yoshihisa Harada, Osamu Takahashi, Lars G M Pettersson, Anders Nilsson and Shik Shin Journal of Chemical Physics 136, 044517 (2012) 2011 Entropy of Liquid water from Ab initio molecular Dynamics Cui Zhang, Leonardo Spanu and Giulia Galli Journal of Physical Chemistry B 115, 14190-14195 (2011) Ab initio van der Waals Interactions in Simulations of water Alter Structure from Mainly Tetrahedral to High-Density-Like Andreas Møgelhøj, André, K Kelkkanen, K Thor Wikfeldt, Jakob Schiøtz, Jens Jørgen Mortensen, Lars G M Pettersson, Bengt I Lundqvist, Karsten W Jacobsen, Anders Nilsson and Jens K. Nørskov Journal of Physical Chemistry B 115, 14149-14160 (2011) van der Waals effects in ab initio water at ambient and supercritical conditions, Romain Jonchiere Ari P Seitsonen, Guillaume Ferlat, A Marco Saitta and Rodolphe Vuilleumier, Journal of Chemical Physics 135 (2011) 154503 First Principles Simulations of the Infrared Spectrum of Liquid water Using Hybrid Density Functionals Cui Zhang, Davide Donadio, Franois Gygi and Giulia Galli Journal of Chemical Theory and Computation 7, 1443-1449 (2011) Density, structure, and dynamics of water: The effect of van der Waals interactions Jue Wang, G. Román-Pérez, Jose M Soler, Emilio Artacho and M-V Fernández-Serra The Journal of Chemical Physics 134, 024516 (2011) New Insights into the Structure of the Vapor/water Interface from Large-Scale First-Principles Simulations Thomas D Kuhne, Tod A Pascal, Efthimios Kaxiras and Yousung Jung The Journal of Physical Chemistry Letters 2, 105-113 (2011) 2010 Molecular packing and chemical association in liquid water simulated using ab initio hybrid Monte Carlo and different exchange-correlation functionals Valéry Weber, Safir Merchant, Purushottam D Dixit and D Asthagiri Journal of Chemical Physics 132, 204509 (2010) First-Principle Analysis of the IR Stretching Band of Liquid water Cui Zhang, Davide Donadio and Giulia Galli Journal of Physical Chemistry Letters 1, 1398-1402 (2010) Improving the density functional theory description of water with self-consistent polarisation Garold Murdachaew, Christopher J Mundy and Gregory K Schenter Journal of Chemical Physics 132, 164102 (2010) High-temperature water under pressure Takashi Ikeda, Yoshinori Katayama, Hiroyuki Saitoh and Katsutoshi Aoki Journal of Chemical Physics 132, 121102 (2010) 2009 On the phase diagram of water with density functional theory potentials: The melting temperature of ice I-h with the Perdew-Burke-Ernzerhof and Becke-Lee-Yang-Parr functionals Soohaeng Yoo, Xiao Cheng Zeng and Sotiris S Xantheas Journal of Chemical Physics 130, 221102 (2009) Isobaric-isothermal molecular dynamics simulations utilising density functional theory: An assessment of the structure and density of water at near-ambient conditions J Schmidt, J VandeVondele, I-F W Kuo, D Sebastiani, J I Siepmann, Jü Hutter and C J Mundy Journal of Physical Chemistry B 113, 11959-11964 (2009) AM05 Density Functional Applied to the water molecule, Dimer, and Bulk Liquid Ann E Mattsson and Thomas R Mattsson Journal of Chemical Theory and Computation 5, 887 (2009) Static and Dynamical Properties of Liquid water from First Principles by a Novel Car-Parrinello-like Approach Thomas D Kühne, Matthias Krack and Michele Parrinello Journal of Chemical Theory and Computation 5, 235 (2009) 2008 Ab initio molecular dynamics using hybrid density functionals M Guidon, F Schiffmann, Jürg Hutter and Joost VandeVondele Journal of Chemical Physics 128, 214104 (2008) On the complete basis set limit and plane-wave methods in first-principles simulations of water Susan B Rempe, Thomas R Mattsson and K Leung Physical Chemistry Chemical Physics 10, 4685-4687 (2008) Nuclear Quantum Effects in water Joseph A Morrone and Roberto Car Physical Review Letters 101, 017801 (2008) 2007 Dynamical properties of liquid water from ab initio molecular dynamics performed in the complete basis set limit Hee-Seung Lee and Mark E Tuckerman Journal of Chemical Physics 126, 164501 (2007) 2006 Structure of liquid water at ambient temperature from ab initio molecular dynamics performed in the complete basis set limit Hee-Seung Lee and Mark E Tuckerman Journal of Chemical Physics 125, 154507 (2006) Time-Dependent Properties of Liquid water: A Comparison of Car-Parrinello and Born-Oppenheimer molecular Dynamics Simulations I-Feng W Kuo, Christopher J Mundy, Matthew J McGrath and J Ilja Siepmann Journal of Chemical Theory and Computation 2, 1274-1281 (2006) Molecular Dynamics Simulation of Liquid water: Hybrid Density Functionals Teodora Todorova, Ari P Seitsonen, Jürg Hutter, I-Feng W Kuo and Christopher J Mundy Journal of Physical Chemistry B 110, 3685-3691 (2006) X-Ray Absorption Spectra of water from First Principles Calculations David Prendergast and Giulia Galli Physical Review Letters 96, 215502 (2006) Ab initio rigid water: Effect on water structure, ion hydration, and thermodynamics K Leung and S B Rempe Physical Chemistry Chemical Physics 8, 2153 (2006) Structural Correlations and Motifs in Liquid water at Selected Temperatures: Ab initio and Empirical Model Predictions Y A Mantz, B Chen and G J Martyna Journal of Physical Chemistry B 110, 3540 (2006) Simulating Fluid-Phase Equilibria of water from First Principles Matthew J McGrath, J I Siepmann, I-F W Kuo, Christopher J Mundy, Joost VandeVondele, Jürg Hutter, Fawzi Mohamed and Matthias Krack Journal of Physical Chemistry A 110, 640 (2006) Ab initio molecular Dynamics with discrete variable representation basis sets: Techniques and application to liquid water H-S Lee and Mark E Tuckerman Journal of Physical Chemistry A 110, 5549 (2006) Electrons and Hydrogen-Bond Connectivity in Liquid water M V Fernández-Serra and Emilio Artacho Physical Review Letters 96, 016404 (2006) 2005 Static and dynamical properties of heavy water at ambient conditions from first-principles molecular dynamics P H-L Sit and Nicola Marzari Journal of Chemical Physics 122, 204510 (2005) Toward a Monte Carlo program for simulating vapor-liquid phase equilibria from first principles Matthew J McGrath, J I Siepmann, I-F W Kuo, Christopher J Mundy, Joost VandeVondele, Michiel Sprik, Jürg Hutter, Fawzi Mohamed, Matthias Krack and Michele Parrinello Computer Physics Communications 169, 289-294 (2005) The influence of temperature and density functional models in ab initio molecular dynamics simulation of liquid water Joost VandeVondele, Fawzi Mohamed and Matthias Krack, Jürg Hutter, Michiel Sprik and Michele Parrinello Journal of Chemical Physics 122, 014515 (2005) Isobaric-Isothermal Monte Carlo Simulations from First Principles: Application to Liquid water at Ambient Conditions Matthew J McGrath, J I Siepmann, I-F W Kuo, Christopher J Mundy, Joost VandeVondele, Jürg Hutter, Fawzi Mohamed and Matthias Krack ChemPhysChem 6, 1894 (2005) 2004 Liquid water from First Principles: Investigation of Different Sampling Approaches I-F W Kuo, Christopher J Mundy, Matthew J McGrath, J I Siepmann, Joost VandeVondele, Michiel Sprik, Jürg Hutter, B Chen, Michael L Klein, Fawzi Mohamed, Matthias Krack and M Parrinello Journal of Physical Chemistry B 108, 12990 (2004) Towards an assessment of the accuracy of density functional theory for first principles simulations of water J C Grossman, E Schwegler, E W Draeger, D Gygi and G Galli Journal of Chemical Physics 120, 300 (2004) Towards an assessment of the accuracy of density functional theory for first principles simulations of water II Eric Schwegler, Jeffrey C Grossman, François Gygi and Giulia Galli Journal of Chemical Physics 121, 5400 (2004) A first principles simulation of rigid water M Allesch, E Schwegler, F Gygi and G Galli Journal of Chemical Physics 120, 5192 (2004) The Structure of the First Coordination Shell in Liquid water Ph Wernet, D Nordlund, U Bergmann, M Cavalleri, M Odelius, H Ogasawara, L Å Näslund, T K Hirsch, L Ojamäe, P Glatzel, L G M Pettersson and A Nilsson Science 304, 995 (2004) 2003 Hydrogen Bonding in water Bin Chen, Ivaylo Ivanov, Michael L Klein, Michele Parrinello Physical Review Letters 91, 215503 (2003) Temperature-Dependent Hydrogen-Bond Geometry in Liquid water K Modig, B G Pfrommer and B Halle Physical Review Letters 90, 075502 (2003) Water structure as a function of temperature from X-ray scattering experiments and ab initio molecular dynamics Hura G, Russo D, Glaeser RM et al Physical Chemistry Chemical Physics 5, 1981-1991 (2003) 2002 Ab initio x-ray scattering of liquid water Matthias Krack, Gambirasio A and Michele Parrinello Journal of Chemical Physics 117, 9409-9412 (2002) Ab-initio study of NMR chemical shifts of water under normal and supercritical conditions Daniel Sebastiani and Michele Parrinello ChemPhysChem 3, 675-679 (2002) 2001 Water at supercritical conditions: A first principles study Mauro Boero, Terakura K, Ikeshoji T et al Journal of Chemical Physics 115, 2219-2227 (2001) A new ab-initio approach for NMR chemical shifts in periodic systems Daniel Sebastiani and Michele Parrinello Journal of Physical Chemistry A 105, 1951-1958 (2001) Autoionization in liquid water Geissler PL, Dellago C, David Chandler et al Science 291, 2121-2124 (2001) 2000 Hydrogen Bonding and Dipole Moment of water at Supercritical Conditions: A First-Principles molecular Dynamics Study Mauro Boero, Kiyoyuki Terakura, Tamio Ikeshoji, Chee Chin Liew and Michele Parrinello Physical Review Letters 85, 003245 (2000) Hydrogen bonding and dipole moment of water at supercritical conditions: A first-principles molecular dynamics study Mauro Boero M, Terakura K, Ikeshoji T et al Physical Review Letters 85, 3245-3248 (2000) 1999 Analysis of the dissociation of H2O in water using first-principles molecular dynamics Trout BL and Michele Parrinello Journal of Physical Chemistry B 103, 7340-7345 (1999) Structural, electronic, and bonding properties of liquid water from first principles Pier Luigi Silvestrelli and Michele Parrinello Journal of Chemical Physics 111, 3572-3580 (1999) Water molecule dipole in the gas and in the liquid phase Pier Luigi Silvestrelli and Michele Parrinello Physical Review Letters 82, 3308-3311 (1999) 1998 The dissociation mechanism of H2O in water studied by first-principles molecular dynamics Trout BL and Michele Parrinello Chemical Physics Letters 288, 343-347 (1998) 1997 Ab initio infrared spectrum of liquid water Pier Luigi Silvestrelli, Marco Bernasconi and Michele Parrinello Chemical Physics Letters 277, 478-482 (1997) Ab initio molecular dynamics simulation of liquid water: Comparison three gradient-corrected density functionals Michiel Sprik, Jürg Hutter and Michele Parrinello Journal of Chemical Physics 105, 1142-1152 (1996) 1994 Ab-initio simulations of water and water ions Mark E Tuckerman, Kari Laasonen, Michiel Sprik et al Journal of Physics-Condensed Matter 6, A93-A100 (1994) Properties of supercritical water - an ab-initio simulation Fois ES, Michiel Sprik and Michele Parrinello Chemical Physics Letters 223, 411-415 (1994) Other simulations on liquid water , (2016) How van der Waals interactions determine the unique properties of water Tobias Morawietz, Andreas Singraber, Christoph Dellago and Jörg Behler The Proceedings of the National Academy of Science of the United States of America 113, 8368-8373 (2016) Premelting-induced smoothening of the ice-vapor interface Jorge benet, Pablo Llombart, Eduardo Sanz and Luis G MacDowell Physical Review Letters 117, 096101 (2016) Getting the right answers for the right reasons: Toward predictive molecular simulations of water with many-body potential energy functions Fransceso Paesani Accounts of Chemical Research 49, 1844-1851 (2016) Dynamical crossover in hot dense water: The hydrogen bond role Umbertoluca Ranieri, Paola Giura, Federico A Gorelli, Mario Santoro, Stefan Klotz, Philippe Gillet, Luigi Paolasini, Michael Marek Koza and Livia E Bove The Journal of Physical Chemistry B 120, 9051 (2016) Water's dual nature and its continuously changing hydrogen bonds Richard H Henchman Journal of Physics: Condensed Matter 28, 384001 (2016) Direct Evidence of Angular Jumps During water Reorientation Through Two-Dimensional Infrared Anisotropy Guillaume Stirnemann and Damien Laage Journal of Physical Chemistry Letters 1, 1511-1516 (2010) Infrared spectroscopy and hydrogen-bond dynamics of liquid water from centroid molecular dynamics with an ab initio-based force field Francesco Paesani, Sotiris S Xantheas and Gregory A Voth Journal of Physical Chemistry B 113, 13118-13130 (2009) A quantitative account of quantum effects in liquid water G S Fanourgakis, G K Schenter and S S Xantheas Journal of Chemical Physics 125, 141102-141105 (2005) Topological defects and bulk melting of hexagonal ice Donadio D, Raiteri P, Michele Parrinello Journal of Physical Chemistry B 109, 5421-5424 (2005) Polyamorphism of ice at low temperatures from constant-pressure simulations Roman Martonak, Davide Donadio and Michele Parrinello Physical Review Letters 92, 225702 (2004) Evolution of the structure of amorphous ice: From low-density amorphous through high-density amorphous to very high-density amorphous ice Roman Martonak, Davide Donadio and Michele Parrinello Journal of Chemical Physics 122, 134501 (2005) Four phases of amorphous water: Simulations versus experiment Brovchenko I and Oleinikova A Journal of Chemical Physics 124, 164505 (2006) Effective force fields for condensed phase systems from ab initio molecular dynamics simulation: A new method for force-matching Izvekov S, Michele Parrinello, Burnham CJ et al Journal of Chemical Physics 120, 10896-10913 (2004) The radial distribution functions of water and ice from 220 to 673 K and at pressures up to 400 MPa A K Soper Chemical Physics 258, 121 (2000) Correlations among Hydrogen Bonds in Liquid water Paolo Raiteri, Alessandro Laio, Michele Parrinello Physical Review Letters 93, 087801 (2004) A reappraisal of what we have learnt during three decades of computer simulations on water B J Guillot Journal of Molecular Liquids 101, 219 (2002) Adiabatic Nuclear and Electronic Sampling Monte Carlo Simulations in the Gibbs Ensemble: Application to Polarizable Force Fields for water B Chen, J J Potoff and J J Siepmann Journal of Physical Chemistry B 104, 2378 (2000) A molecular Jump Mechanism of water Reorientation Damien Laage and James T Hynes Science 311, 832 (2006) Computational Investigation of Order, Structure, and Dynamics in Modified water Models R M Lynden-Bell and P G Debenedetti Journal of Physical Chemistry B 109, 6527 (2005) Effect of short- and long-range forces on the structure of water: temperature and density dependence Ivo Nezbeda and Jiri Kolafa Molecular Physics 97, 1105 (1999) Diffusion constant of the TIP5P model of liquid water M W Mahoney and W L Jorgensen Journal of Chemical Physics 114, 363 (2001) Network equilibration and first-principles liquid water M V Fernández-Serra and E Artacho Journal of Chemical Physics 121, 11136 (2004) Free energy of liquid water on the basis of quasichemical theory and ab initio molecular dynamics D Asthagiri, L R Pratt and J D Kress Physical Review E 68, 041505 (2003) Adiabatic nuclear and electronic sampling Monte Carlo simulations in the Gibbs ensemble: application to the polarisable force fields for water B Chen, J J Potoff and J I Siepmann Journal of Physical Chemistry B 104, 2378 (2000) Dissociation of water under pressure E Schwegler, Giulia Galli, D Gygi and R Q Hood Physical Review Letters 87, 265501 (2001) Self-diffusion in normal and heavy water in the range 1-45$^\circ$ R Mills Journal of Physical Chemistry 77, 685 (1973) Quantum, intramolecular flexibility, and polarizability effects on the reproduction of the density anomaly of liquid water by simple potential functions M W Mahoney and W L Jorgensen Journal of Chemical Physics 115, 10758 (2001) Quantum effects in liquid water: path-integral simulations of a flexible and polarizable ab inio model H A Stern and B J Berne Journal of Chemical Physics 115, 7622 (2001) Structure in liquid water: a study of spatial distribution functions I M Svishchev and P G Kusalik Journal of Chemical Physics 99, 3049 (1993) Temperature-dependent water structure: ab initio and empirical model predictions Y A Mantz, B Chen and Glenn J Martyna Chemical Physics Letters 405, 294 (2005) Intermolecular dynamical charge fluctuations in water: a signature of the H-bond network M Sharma, R Resta and Rorberto Car Physical Review Letters 95, 187401 (2005) Electron distribution in water Y S Badyal, M.-L Saboungi, D L Price, S D Shastri D R Haeffner and A K Soper Journal of Chemical Physics 112, 9206 (2000) The water dipole moment in water clusters J K Gregory, D C Clary, K Liu, M G Brown and R J Saykally Science 275, 814 (1997) Other simulations/experiments on water ISIS - Database of Neutron Diffraction Data by Alan K Soper et al Quantum Differences between Heavy and Light water A K Soper and C J Benmore Physical Review Lettters 101, 065502 (2008) Density functional theory and molecular clusters P Hobza and J Šponer Journal of Computational Chemistry 16, 1315 (1995) Towards extending the applicability of density functional theory to weakly bound systems X Wu, M C Vargas, S Nayak, V Lotrich and G Scoles Journal of Chemical Physics 115, 8748 (2001) The X3LYP extended density functional for accurate descriptions of nonbond interactions, spin states, and thermochemical properties X Xu and W A Goddard III Proceedings of the National Academy of Sciences USA 101, 2673 (2004) Accurate Energies and Structures for Large water Clusters Using the X3LYP Hybrid Density Functional J T Su, X Xu and W A Goddard III Journal of Physical Chemistry A 108, 10518 (2004) Hybrid Meta Density Functional Theory Methods for Thermochemistry, Thermochemical Kinetics, and Noncovalent Interactions: The MPW1B95 and MPWB1K Models and Comparative Assessments for Hydrogen Bonding and van der Waals Interactions Y Zhao and D G Truhlar Journal of Physical Chemistry A 108, 6908 (2004) Exchange functionals with improved long-range behavior and adiabatic connection methods without adjustable parameters: The mPW and mPW1PW models C Adamo and V Barone Journal of Chemical Physics 108, 664 (1998) Computational determination of equilibrium geometry and dissociation energy of the water dimer W Klopper, J G C M van Duijneveldt-van de Rijdt and F B van Duijneveldt Physical Chemistry Chemical Physics 2, 2227 (2000) Chemical physics: How to keep dry in water P Ball Nature 423, 25 (2003) Cooperative versus dispersion effects: What is more important in an associated liquid such as water? B Kirchner Journal of Chemical Physics 123, 204116 (2005) Electron distribution in water Y S Badyal, M-L Saboungi, D L Price, S D Shastri, D R Haeffner and A K Soper Journal of Chemical Physics 112, 9206 (2000) Tetrahedral structure or chains for liquid water T Head-Gordon and M E Johnson Proceedings of the National Academy of Sciences USA 103, 7973 (2006) Accurate structures and binding energies for small water clusters: The water trimer I M B Nielsen, E T Seidl and C L Janssen Journal of Chemical Physics 110, 9435 (1999) Anharmonic Raman spectra in high-pressure ice from ab initio simulations Anna Putrino and Michele Parrinello Physical Review Letters 88, 176401 (2002) Compton scattering and the character of the hydrogen bond in ice I-h Romero AH, Pier Luigi Silvestrelli and Michele Parrinello Journal of Chemical Physics 115, 115-123 (2001) Compton anisotropy from Wannier functions in the case of ice I-h Romero AH, Pier Luigi Silvestrelli and Parrinello Physica Status Solidi B-Basic Research 220, 703-708 (2000) Ab initio infrared absorption study of the hydrogen-bond symmetrization in ice Marco Bernasconi, Pier Luigi Silvestrelli and Michele Parrinello Physical Review Letters 81, 1235-1238 (1998) , () , () , ()