Author: apsi
apsi'at'iki.fi
Last revision:
21 janvier aD 2017
|
|
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 poner
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)
, ()
, ()
, ()
|
|