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Molecular Physics
An International Journal at the Interface Between Chemistry and Physics
Volume 68, 1989 - Issue 3
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Original Articles

A molecular dynamics study of polarizable water

Peter Ahlström Division of Physical Chemistry 2, Chemical Centre, POB 124, S-221 00, Lund, Sweden; Department of Physical Chemistry, University of Groningen, Nijenborgh 16, Groningen, The Netherlands
,
Anders Wallqvist Division of Physical Chemistry 2, Chemical Centre, POB 124, S-221 00, Lund, Sweden; Division of Food Technology, Chemical Centre, POB 124, S-221 00, Lund, Sweden
,
Sven Engström Division of Physical Chemistry 2, Chemical Centre, POB 124, S-221 00, Lund, Sweden; Division of Food Technology, Chemical Centre, POB 124, S-221 00, Lund, Sweden
&
Bo Jönsson Division of Physical Chemistry 2, Chemical Centre, POB 124, S-221 00, Lund, Sweden; Division of Food Technology, Chemical Centre, POB 124, S-221 00, Lund, Sweden
Pages 563-581 | Received 03 Apr 1989, Accepted 19 Jun 1989, Published online: 23 Aug 2006

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James Kirkpatrick, Valentina Marcon, Kurt Kremer, Jenny Nelson & Denis Andrienko. (2008) Columnar mesophases of hexabenzocoronene derivatives. II. Charge carrier mobility. The Journal of Chemical Physics 129:9.
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Ilan Benjamin. (2008) Empirical valence bond model of an SN2 reaction in polar and nonpolar solvents. The Journal of Chemical Physics 129:7.
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Andreas Møgelhøj, Kestutis Aidas, Kurt V. Mikkelsen & Jacob Kongsted. (2008) Solvent effects on the nitrogen NMR shielding and nuclear quadrupole coupling constants in 1-methyltriazoles. Chemical Physics Letters 460:1-3, pages 129-136.
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Daniel D. Kemp & Mark S. Gordon. (2008) An Interpretation of the Enhancement of the Water Dipole Moment Due to the Presence of Other Water Molecules. The Journal of Physical Chemistry A 112:22, pages 4885-4894.
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Ilan Benjamin. (2008) Solute Orientational Dynamics at the Water/Carbon Tetrachloride Interface. The Journal of Physical Chemistry C 112:24, pages 8969-8975.
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Kestutis Aidas, Andreas Møgelhøj, Elna J. K. Nilsson, Matthew S. Johnson, Kurt V. Mikkelsen, Ove Christiansen, Pär Söderhjelm & Jacob Kongsted. (2008) On the performance of quantum chemical methods to predict solvatochromic effects: The case of acrolein in aqueous solution. The Journal of Chemical Physics 128:19.
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J. Kirkpatrick, V. Marcon, K. Kremer, J. Nelson & D. Andrienko. (2008) Charge transport parameters of HBC at different temperatures. physica status solidi (b) 245:5, pages 835-838.
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Daniel T. Chang, Gregory K. Schenter & Bruce C. Garrett. (2008) Self-consistent polarization neglect of diatomic differential overlap: Application to water clusters. The Journal of Chemical Physics 128:16.
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Jianhui Li, Zhongwu Zhou & Richard J. Sadus. (2008) Parallel algorithms for molecular dynamics with induction forces. Computer Physics Communications 178:5, pages 384-392.
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A. N. Novruzov, O. R. Rakhmanova & A. E. Galashev. (2011) Computer simulation of the structure of water clusters containing absorbed ethane molecules. Colloid Journal 70:1, pages 64-70.
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Vicente Bitrián & Joaquim Trullàs. (2008) Molecular Dynamics Study of Polarization Effects on AgI. The Journal of Physical Chemistry B 112:6, pages 1718-1728.
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Jacob Kongsted, Kestutis Aidas, Kurt V. Mikkelsen & Stephan P. A. Sauer. (2008) On the Accuracy of Density Functional Theory to Predict Shifts in Nuclear Magnetic Resonance Shielding Constants due to Hydrogen Bonding. Journal of Chemical Theory and Computation 4:2, pages 267-277.
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Jiří Kolafa. (2008) A Polarizable Three-Site Water Model with Intramolecular Polarizability. Collection of Czechoslovak Chemical Communications 73:4, pages 507-517.
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A. E. Galashev & A. N. Novruzov. (2011) IR spectra of water clusters with captured ethane molecules: Computer simulation. Russian Journal of General Chemistry 78:1, pages 26-34.
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Piet Th. Van Duijnen, Marcel Swart & Lasse Jensen. 2008. Solvation Effects on Molecules and Biomolecules. Solvation Effects on Molecules and Biomolecules 39 102 .
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Ilan Benjamin. (2007) Solute rotational dynamics at the water liquid/vapor interface. The Journal of Chemical Physics 127:20.
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Olga Alcaraz, Vicente Bitrián & Joaquim Trullàs. (2007) Molecular dynamics study of polarizable point dipole models for molten sodium iodide. The Journal of Chemical Physics 127:15.
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Jacob Kongsted & Benedetta Mennucci. (2007) How to Model Solvent Effects on Molecular Properties Using Quantum Chemistry? Insights from Polarizable Discrete or Continuum Solvation Models. The Journal of Physical Chemistry A 111:39, pages 9890-9900.
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Kestutis Aidas, Jacob Kongsted, Christian B. Nielsen, Kurt V. Mikkelsen, Ove Christiansen & Kenneth Ruud. (2007) Gauge-origin independent magnetizabilities from hybrid quantum mechanics/molecular mechanics models: Theory and applications to liquid water. Chemical Physics Letters 442:4-6, pages 322-328.
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Kestutis Aidas, Andreas Møgelhøj, Hanna Kjær,, Christian B. Nielsen, Kurt V. Mikkelsen, Kenneth Ruud, Ove Christiansen & Jacob Kongsted. (2007) Solvent Effects on NMR Isotropic Shielding Constants. A Comparison between Explicit Polarizable Discrete and Continuum Approaches. The Journal of Physical Chemistry A 111:20, pages 4199-4210.
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Martina Stork & Paul Tavan. (2007) Electrostatics of proteins in dielectric solvent continua. II. First applications in molecular dynamics simulations. The Journal of Chemical Physics 126:16.
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Martina Stork & Paul Tavan. (2007) Electrostatics of proteins in dielectric solvent continua. I. Newton’s third law marries qE forces. The Journal of Chemical Physics 126:16.
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Jacob Kongsted, Christian B. Nielsen, Kurt V. Mikkelsen, Ove Christiansen & Kenneth Ruud. (2007) Nuclear magnetic shielding constants of liquid water: Insights from hybrid quantum mechanics/molecular mechanics models. The Journal of Chemical Physics 126:3.
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P. Gallo, M. Minozzi & M. Rovere. (2007) Spinodal of supercooled polarizable water. Physical Review E 75:1.
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Tatsuya Ishiyama & Akihiro Morita. (2006) Molecular Dynamics Study of Gas−Liquid Aqueous Sodium Halide Interfaces. I. Flexible and Polarizable Molecular Modeling and Interfacial Properties. The Journal of Physical Chemistry C 111:2, pages 721-737.
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Vasiliy S. Znamenskiy & Michael E. Green. (2006) Quantum Calculations on Hydrogen Bonds in Certain Water Clusters Show Cooperative Effects. Journal of Chemical Theory and Computation 3:1, pages 103-114.
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George S. Fanourgakis, Vinod Tipparaju, Jarek Nieplocha & Sotiris S. Xantheas. (2006) An efficient parallelization scheme for molecular dynamics simulations with many-body, flexible, polarizable empirical potentials: application to water. Theoretical Chemistry Accounts 117:1, pages 73-84.
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Martin J. Paterson, Jacob Kongsted, Ove Christiansen, Kurt V. Mikkelsen & Christian B. Nielsen. (2006) Two-photon absorption cross sections: An investigation of solvent effects. Theoretical studies on formaldehyde and water. The Journal of Chemical Physics 125:18.
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Carl Caleman & David van der Spoel. (2006) Temperature and structural changes of water clusters in vacuum due to evaporation. The Journal of Chemical Physics 125:15.
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H. Reis, M. G. Papadopoulos & A. Grzybowski. (2006) Computer Simulation of the Linear and Nonlinear Optical Susceptibilities of p -Nitroaniline in Cyclohexane, 1,4-Dioxane, and Tetrahydrofuran in Quadrupolar Approximation. II. Local Field Effects and Optical Susceptibilitities . The Journal of Physical Chemistry B 110:37, pages 18537-18552.
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Sébastien Canneaux, Jean-Christophe Soetens, Eric Henon & Frédéric Bohr. (2006) Accommodation of ethanol, acetone and benzaldehyde by the liquid–vapor interface of water: A molecular dynamics study. Chemical Physics 327:2-3, pages 512-517.
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Tateki Ishida & Akihiro Morita. (2006) Extended treatment of charge response kernel comprising the density functional theory and charge regulation procedures. The Journal of Chemical Physics 125:7.
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Erin E. Dahlke & Donald G. Truhlar. (2006) Assessment of the Pairwise Additive Approximation and Evaluation of Many-Body Terms for Water Clusters. The Journal of Physical Chemistry B 110:22, pages 10595-10601.
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Lívia Pártay, Pál Jedlovszky & Renzo Vallauri. (2006) Development of a new polarizable potential model of hydrogen fluoride and comparison with other effective models in liquid and supercritical states. The Journal of Chemical Physics 124:18.
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Ilan Benjamin. (2006) Theoretical Studies of Solute Vibrational Energy Relaxation at Liquid Interfaces. The Journal of Physical Chemistry B 110:19, pages 9375-9382.
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Christopher J. R. Illingworth, Stuart R. Gooding, Peter J. Winn, Garth A. Jones, György G. Ferenczy & Christopher A. Reynolds. (2006) Classical Polarization in Hybrid QM/MM Methods. The Journal of Physical Chemistry A 110:20, pages 6487-6497.
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Vicente Bitrián & Joaquim Trullàs. (2006) Molecular Dynamics Study of Polarizable Ion Models for Molten AgBr. The Journal of Physical Chemistry B 110:14, pages 7490-7499.
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Ilan Benjamin. (2006) Static and Dynamic Electronic Spectroscopy at Liquid Interfaces. Chemical Reviews 106:4, pages 1212-1233.
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Anders Osted, Jacob Kongsted, Kurt V. Mikkelsen, Per-Olof Åstrand & Ove Christiansen. (2006) Statistical mechanically averaged molecular properties of liquid water calculated using the combined coupled cluster/molecular dynamics method. The Journal of Chemical Physics 124:12.
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George S. Fanourgakis & Sotiris S. Xantheas. (2006) The Flexible, Polarizable, Thole-Type Interaction Potential for Water (TTM2-F) Revisited. The Journal of Physical Chemistry A 110:11, pages 4100-4106.
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Hanne Falsig, Allan Gross, Jacob Kongsted, Anders Osted, Marianne Sloth, Kurt V. Mikkelsen & Ove Christiansen. (2005) Uptake of Phenol on Aerosol Particles. The Journal of Physical Chemistry A 110:2, pages 660-670.
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I.V. Leontyev, A.V. Tovmash, M.V. Vener, I.V. Rostov & M.V. Basilevsky. (2005) Molecular simulations of outersphere reorganization energies for intramolecular electron and hole transfer in polar solvents. Chemical Physics 319:1-3, pages 4-15.
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Haibo Yu & Wilfred F. van Gunsteren. (2005) Accounting for polarization in molecular simulation. Computer Physics Communications 172:2, pages 69-85.
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Marco Masia, Michael Probst & Rossend Rey. (2005) On the performance of molecular polarization methods. II. Water and carbon tetrachloride close to a cation. The Journal of Chemical Physics 123:16.
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Kestutis Aidas, Jacob Kongsted, Anders Osted, Kurt V. Mikkelsen & Ove Christiansen. (2005) Coupled Cluster Calculation of the n → π* Electronic Transition of Acetone in Aqueous Solution. The Journal of Physical Chemistry A 109:35, pages 8001-8010.
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Nicole Winter & Ilan Benjamin. (2005) Nucleophilic Substitution Reactions at Liquid/Liquid Interfaces:  Molecular Dynamics Simulation of a Model S N 1 Dissociation Reaction at the Water/Carbon Tetrachloride Interface . The Journal of Physical Chemistry B 109:34, pages 16421-16428.
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John Vieceli, Martina Roeselová, Nicholas Potter, Liem X. Dang, Bruce C. Garrett & Douglas J. Tobias. (2005) Molecular Dynamics Simulations of Atmospheric Oxidants at the Air−Water Interface:  Solvation and Accommodation of OH and O 3 . The Journal of Physical Chemistry B 109:33, pages 15876-15892.
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Erik Johansson, Kim Bolton & Peter Ahlström. (2005) Simulations of vapor water clusters at vapor–liquid equilibrium. The Journal of Chemical Physics 123:2.
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Thorsten Hansen, Lasse Jensen, Per-Olof Åstrand & Kurt V. Mikkelsen. (2005) Frequency-Dependent Polarizabilities of Amino Acids as Calculated by an Electrostatic Interaction Model. Journal of Chemical Theory and Computation 1:4, pages 626-633.
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Jon R. Maple, Yixiang Cao, Wolfgang Damm, Thomas A. Halgren, George A. Kaminski, Linda Y. Zhang & Richard A. Friesner. (2005) A Polarizable Force Field and Continuum Solvation Methodology for Modeling of Protein−Ligand Interactions. Journal of Chemical Theory and Computation 1:4, pages 694-715.
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Patrice Paricaud, Milan Předota, Ariel A. Chialvo & Peter T. Cummings. (2005) From dimer to condensed phases at extreme conditions: Accurate predictions of the properties of water by a Gaussian charge polarizable model. The Journal of Chemical Physics 122:24.
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Jiří Kolafa. (2005) Gear formalism of the always stable predictor-corrector method for molecular dynamics of polarizable molecules. The Journal of Chemical Physics 122:16.
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Pál Jedlovszky & Renzo Vallauri. (2005) Liquid–vapor and liquid–liquid phase equilibria of the Brodholt–Sampoli–Vallauri polarizable water model. The Journal of Chemical Physics 122:8.
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Kristian O. Sylvester-Hvid, Kurt V. Mikkelsen, Thomas M. Nymand & Per-Olof Åstrand. (2005) Refractive Index of Liquid Water in Different Solvent Models. The Journal of Physical Chemistry A 109:5, pages 905-914.
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Christophe Chipot & János G. Ángyán. (2005) Continuing challenges in the parametrization of intermolecular force fields. Towards an accurate description of electrostatic and induction terms. New J. Chem. 29:3, pages 411-420.
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Sotiris S. Xantheas. 2005. Intermolecular Forces and Clusters II. Intermolecular Forces and Clusters II 119 148 .
Ilan Benjamin. (2004) Vibrational relaxation at the liquid/liquid interface. The Journal of Chemical Physics 121:20, pages 10223-10232.
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Haibo Yu & Wilfred F. van Gunsteren. (2004) Charge-on-spring polarizable water models revisited: From water clusters to liquid water to ice. The Journal of Chemical Physics 121:19, pages 9549-9564.
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S. A. Corcelli, C. P. Lawrence, J. B. Asbury, T. Steinel, M. D. Fayer & J. L. Skinner. (2004) Spectral diffusion in a fluctuating charge model of water. The Journal of Chemical Physics 121:18, pages 8897-8900.
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Jacob Kongsted, Anders Osted, Kurt V. Mikkelsen, Per-Olof Åstrand & Ove Christiansen. (2004) Solvent effects on the n→π* electronic transition in formaldehyde: A combined coupled cluster/molecular dynamics study. The Journal of Chemical Physics 121:17, pages 8435-8445.
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Marco Masia, Michael Probst & Rossend Rey. (2004) On the performance of molecular polarization methods. I. Water and carbon tetrachloride close to a point charge. The Journal of Chemical Physics 121:15, pages 7362-7378.
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Anders Osted, Jacob Kongsted, Kurt V. Mikkelsen & Ove Christiansen. (2004) Linear Response Properties of Liquid Water Calculated Using CC2 and CCSD within Different Molecular Mechanics Methods. The Journal of Physical Chemistry A 108:41, pages 8646-8658.
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Yang Wu & Zhong-Zhi Yang. (2004) Atom-Bond Electronegativity Equalization Method Fused into Molecular Mechanics. II. A Seven-Site Fluctuating Charge and Flexible Body Water Potential Function for Liquid Water. The Journal of Physical Chemistry A 108:37, pages 7563-7576.
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John Vieceli, Martina Roeselová & Douglas J Tobias. (2004) Accommodation coefficients for water vapor at the air/water interface. Chemical Physics Letters 393:1-3, pages 249-255.
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Jun Ohkubo, Tsuyoshi Kato, Hirohiko Kono & Yuichi Fujimura. (2004) Molecular alignment in a liquid induced by a nonresonant laser field: Molecular dynamics simulation. The Journal of Chemical Physics 120:19, pages 9123-9132.
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Jacob Kongsted, Anders Osted, Kurt V. Mikkelsen & Ove Christiansen. (2004) Second harmonic generation second hyperpolarizability of water calculated using the combined coupled cluster dielectric continuum or different molecular mechanics methods. The Journal of Chemical Physics 120:8, pages 3787-3798.
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Jiří Kolafa. (2003) Time‐reversible always stable predictor–corrector method for molecular dynamics of polarizable molecules. Journal of Computational Chemistry 25:3, pages 335-342.
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C. Cézard, B. Bouvier, V. Brenner, M. Defranceschi, Ph. Millié, J. M. Soudan & J. P. Dognon. (2003) Theoretical Investigation of Small Alkali Cation−Molecule Clusters:  A Model Potential Approach. The Journal of Physical Chemistry B 108:4, pages 1497-1506.
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Jiřı́ Genzer & Jiřı́ Kolafa. (2004) Molecular dynamics of potential models with polarizability: comparison of methods. Journal of Molecular Liquids 109:2, pages 63-72.
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Sotiris S. Xantheas. 2004. Novel Approaches to the Structure and Dynamics of Liquids: Experiments, Theories and Simulations. Novel Approaches to the Structure and Dynamics of Liquids: Experiments, Theories and Simulations 1 15 .
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Lasse Jensen, Piet Th. van Duijnen & Jaap G. Snijders. (2003) A discrete solvent reaction field model for calculating frequency-dependent hyperpolarizabilities of molecules in solution. The Journal of Chemical Physics 119:24, pages 12998-13006.
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Jacob Kongsted, Anders Osted, Kurt V. Mikkelsen & Ove Christiansen. (2003) Nonlinear optical response properties of molecules in condensed phases using the coupled cluster/dielectric continuum or molecular mechanics methods. The Journal of Chemical Physics 119:20, pages 10519-10535.
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I. V. Leontyev, M. V. Vener, I. V. Rostov, M. V. Basilevsky & M. D. Newton. (2003) Continuum level treatment of electronic polarization in the framework of molecular simulations of solvation effects. The Journal of Chemical Physics 119:15, pages 8024-8037.
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Erik J. W. Wensink, Alex C. Hoffmann, Paul J. van Maaren & David van der Spoel. (2003) Dynamic properties of water/alcohol mixtures studied by computer simulation. The Journal of Chemical Physics 119:14, pages 7308-7317.
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S. Yoo, Y. A. Lei & X. C. Zeng. (2003) Effect of polarizability of halide anions on the ionic solvation in water clusters. The Journal of Chemical Physics 119:12, pages 6083-6091.
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