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Molecular Simulation Volume 11, 1993 - Issue 6
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Original Articles

Computer Simulation of Molecular Motions in Liquids: Infrared Spectra of Water and Heavy Water

J. Martí Departament de Física Fonamental, Universitat, de Barcelona, Diagonal, 647, 08028, Barcelona, Spain; Departament de Física i Enginyeria Nuclear, Universitat Politècnica de Catalunya, Pau Gargallo, 5, 08028, Barcelona, Spain
,
J. A. Padró Departament de Física Fonamental, Universitat, de Barcelona, Diagonal, 647, 08028, Barcelona, Spain
&
E. Guardia Departament de Física i Enginyeria Nuclear, Universitat Politècnica de Catalunya, Pau Gargallo, 5, 08028, Barcelona, Spain
Pages 321-336 | Received 01 Apr 1993, Accepted 01 Apr 1993, Published online: 23 Sep 2006

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Jordi Martí & Bernat Diaz. (2020) Efficient recursive Adams–Bashforth methods in molecular dynamics simulations of N-body systems interacting through pairwise potentials. Molecular Simulation 46:16, pages 1248-1254.
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Michael Trumm, Christian Adam, Carsten Koke, Martin Maiwald, Sebastian Höfener, Andrej Skerencak-Frech, Petra J. Panak & Bernd Schimmelpfennig. (2018) The influence of polarity in binary solvent mixtures on the conformation of bis-triazinyl-pyridine in solution. Molecular Physics 116:4, pages 507-514.
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F. Castillo-Borja, R. Vázquez-Román & U.I. Bravo-Sánchez. (2010) Dynamic properties of methane, water and methane hydrates using computational simulations. Molecular Simulation 36:3, pages 229-239.
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J. Martí & J.A. Padró. (1999) Rotation-Vibration Coupling in Liquid Water Investigated by Molecular Dynamics Simulation. Molecular Simulation 23:1, pages 55-62.
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J. Martí, J.A. Padró & E. Guàrdia. (1995) A molecular dynamics study of heavy water steam. Molecular Physics 86:2, pages 263-271.
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Articles from other publishers (30)

Takahiro Ohkubo, Nao Komiyama, Hyuma Masu, Keiki Kishikawa & Michinari Kohri. (2023) Molecular Dynamics Studies of the Ho(III) Aqua-tris(dibenzoylmethane) Complex: Role of Water Dynamics. Inorganic Chemistry 62:30, pages 11897-11909.
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Zheyao Hu & Jordi Marti. (2022) Discovering and Targeting Dynamic Drugging Pockets of Oncogenic Proteins: The Role of Magnesium in Conformational Changes of the G12D Mutated Kirsten Rat Sarcoma-Guanosine Diphosphate Complex. International Journal of Molecular Sciences 23:22, pages 13865.
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Farzad Khorrami & Mohammad H. Kowsari. (2022) Tracing the origin of heterogeneities in the local structure and very sluggish dynamics of [Cho][Gly] ionic liquid confined between rutile and graphite slit nanopores: A MD study. The Journal of Chemical Physics 156:21.
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Jordi Martí, Ferran Mazzanti, Grigori E. Astrakharchik, Lluís Batet, Laura Portos-Amill & Borja Pedreño. (2022) Nucleation of Helium in Liquid Lithium at 843 K and High Pressures. Materials 15:8, pages 2866.
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Zheyao Hu & Jordi Marti. (2022) In Silico Drug Design of Benzothiadiazine Derivatives Interacting with Phospholipid Cell Membranes. Membranes 12:3, pages 331.
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Huixia Lu & Jordi Martí. (2022) Predicting the conformational variability of oncogenic GTP-bound G12D mutated KRas-4B proteins at zwitterionic model cell membranes. Nanoscale 14:8, pages 3148-3158.
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Zheyao Hu, Jordi Martí & Huixia Lu. (2021) Structure of benzothiadiazine at zwitterionic phospholipid cell membranes. The Journal of Chemical Physics 155:15.
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Jordi Martí & Huixia Lu. (2021) Microscopic Interactions of Melatonin, Serotonin and Tryptophan with Zwitterionic Phospholipid Membranes. International Journal of Molecular Sciences 22:6, pages 2842.
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Farzad Khorrami & Mohammad H. Kowsari. (2020) Tracing Local Nanostructure of the Aqueous Solutions of the Biocompatible [Cho][Gly] Ionic Liquid: Importance of Hydrogen Bond Attraction between Like-Charged Ions. The Journal of Physical Chemistry B 124:18, pages 3770-3783.
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Huixia Lu & Jordi Martí. (2019) Binding and dynamics of melatonin at the interface of phosphatidylcholine-cholesterol membranes. PLOS ONE 14:11, pages e0224624.
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Huixia Lu & Jordi Martí. (2018) Effects of cholesterol on the binding of the precursor neurotransmitter tryptophan to zwitterionic membranes. The Journal of Chemical Physics 149:16.
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Michelle Galvin & Dominic Zerulla. (2011) The Extreme Low-Frequency Raman Spectrum of Liquid Water. ChemPhysChem 12:5, pages 913-914.
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Guo-cai Tian, Jian Li & Yi-xin Hua. (2009) Simulation Study on the Structure and Dynamics of Water in Sodium Tetrafluoroborate/Water. Chinese Journal of Chemical Physics 22:5, pages 460-466.
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Guo-cai Tian. (2007) Numerical Study of Vibrational Energy Relaxation of OH Bending in Liquid H 2 O . Chinese Journal of Chemical Physics 20:5, pages 541-546.
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Guocai Tian. (2006) Molecular dynamics study on the vibrational energy relaxation of O–D stretch of HOD in liquid H2O. Chemical Physics 328:1-3, pages 216-220.
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Matej Praprotnik, Dušanka Janežič & Janez Mavri. (2004) Temperature Dependence of Water Vibrational Spectrum:  A Molecular Dynamics Simulation Study. The Journal of Physical Chemistry A 108:50, pages 11056-11062.
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Rossend Rey, Klaus B. Møller & James T. Hynes. (2004) Ultrafast Vibrational Population Dynamics of Water and Related Systems:  A Theoretical Perspective. Chemical Reviews 104:4, pages 1915-1928.
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Klaus B. Møller, Rossend Rey & James T. Hynes. (2004) Hydrogen Bond Dynamics in Water and Ultrafast Infrared Spectroscopy:  A Theoretical Study. The Journal of Physical Chemistry A 108:7, pages 1275-1289.
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J. Martí & M. C. Gordillo. (2001) Temperature effects on the static and dynamic properties of liquid water inside nanotubes. Physical Review E 64:2.
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J. Martı́ & M. C. Gordillo. (2001) Time-dependent properties of liquid water isotopes adsorbed in carbon nanotubes. The Journal of Chemical Physics 114:23, pages 10486-10492.
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J. Martí & M. C. Gordillo. (2001) Effects of confinement on the vibrational spectra of liquid water adsorbed in carbon nanotubes. Physical Review B 63:16.
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M FayerRossend Rey & James Hynes. 2001. Ultrafast Infrared And Raman Spectroscopy. Ultrafast Infrared And Raman Spectroscopy.
J. Martí. (2000) Dynamic properties of hydrogen-bonded networks in supercritical water. Physical Review E 61:1, pages 449-456.
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J. Martı́. (1999) Analysis of the hydrogen bonding and vibrational spectra of supercritical model water by molecular dynamics simulations. The Journal of Chemical Physics 110:14, pages 6876-6886.
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Shuzo Yoshioki. (1998) Motions of Water Molecules Surrounding a Rigid Protein Model. Journal of the Physical Society of Japan 67:4, pages 1477-1485.
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Chee Chin Liew, Hiroshi Inomata & Kunio Arai. (1998) Flexible molecular models for molecular dynamics study of near and supercritical water. Fluid Phase Equilibria 144:1-2, pages 287-298.
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J.A. Padró & E. Guàrdia. (1996) Molecular dynamics simulation of HCl in liquid Ar. Journal of Molecular Liquids 70:2-3, pages 199-213.
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J. Martí, J. A. Padro & E. Guàrdia. (1996) Molecular dynamics simulation of liquid water along the coexistence curve: Hydrogen bonds and vibrational spectra. The Journal of Chemical Physics 105:2, pages 639-649.
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Rossend Rey & James T. Hynes. (1996) Vibrational energy relaxation of HOD in liquid D2O. The Journal of Chemical Physics 104:6, pages 2356-2368.
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J. Martí, E. Guàrdia & J. A. Padró. (1994) Dielectric properties and infrared spectra of liquid water: Influence of the dynamic cross correlations. The Journal of Chemical Physics 101:12, pages 10883-10891.
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