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  • 1H nuclear spin relaxation of liquid water from molecular dynamics simulations

     Calero Borrallo, Carles; Marti Rabassa, Jordi; Guardia Manuel, Elvira
    Journal of physical chemistry B
    Vol. 119, num. 5, p. 1966-1973
    DOI: 10.1021/jp510013q
    Date of publication: 2015-01-13
    Journal article
  • The force matching approach to multiscale simulations: merits, shortcomings, and future perspectives

     Masia, Marco; Guardia Manuel, Elvira; Nicolini, Paolo
    International journal of quantum chemistry
    Vol. 114, num. 16, p. 1036-1040
    DOI: 10.1002/qua.24621
    Date of publication: 2014-08-15
    Journal article
  • Characterization of the methane-graphene hydrophobic interaction in aqueous solution from ab initio simulations

     Calero Borrallo, Carles; Masia, Marco; Marti Rabassa, Jordi; Guardia Manuel, Elvira
    WaterEurope Interdisciplinary Conference about Water
    p. 56
    Presentation's date: 2014-06-13
    Presentation of work at congresses
  • The structure of water beyond the first coordination shell

     Pardo Soto, Luis Carlos; Henao Aristizábal, Andres; Guardia Manuel, Elvira; Tamarit Mur, Jose Luis
    WaterEurope Interdisciplinary Conference about Water
    p. 65
    Presentation's date: 2014-06-12
    Presentation of work at congresses
  • Short range order of CCl4: RMC and MD methods  Open access

     Silva-Santisteban López, Alvaro; Henao Aristizábal, Andres; Pothoczki, Szilvia; Bermejo, F. Javier; Tamarit Mur, Jose Luis; Guardia Manuel, Elvira; Cuello, Gabriel Julio; Pardo Soto, Luis Carlos
    Journal of physics: conference series
    Vol. 549, num. 1, p. 1-4
    DOI: 10.1088/1742-6596/549/1/012014
    Date of publication: 2014-01-08
    Journal article
    Access to the full text
  • A continuous mixture of two different dimers in liquid water

     Pardo Soto, Luis Carlos; Henao Aristizábal, Andres; Busch, Sebastian; Guardia Manuel, Elvira; Tamarit Mur, Jose Luis
    Physical chemistry chemical physics
    Vol. 16, num. 44, p. 24479-24483
    DOI: 10.1039/c4cp03664f
    Date of publication: 2014-01-01
    Journal article
  • Shortcomings of the standard Lennard-Jones dispersion term in water models, studied with force matching  Open access

     Nicolini, Paolo; Guardia Manuel, Elvira; Masia, Marco
    Journal of chemical physics
    Vol. 139, num. 18, p. 184111-1-184111-5
    DOI: 10.1063/1.4829444
    Date of publication: 2013-11-14
    Journal article
    Access to the full text
  • Insights into the determination of molecular structure from diffraction data using a Bayesian algorithm

     Henao Aristizábal, Andres; Rovira Esteva, Muriel; Vispa, Alessandro; Tamarit Mur, Jose Luis; Guardia Manuel, Elvira; Pardo Soto, Luis Carlos
    Journal of physics: condensed matter
    Vol. 25, num. 45
    DOI: 10.1088/0953-8984/25/45/454217
    Date of publication: 2013-11-13
    Journal article
  • Characterization of the methane-graphene hydrophobic interaction in aqueous solution from ab initio simulations

     Calero Borrallo, Carles; Marti Rabassa, Jordi; Guardia Manuel, Elvira; Masia, Marco
    Journal of chemical theory and computation
    Vol. 9, num. 11, p. 5070-5075
    DOI: 10.1021/ct400554q
    Date of publication: 2013-09-17
    Journal article
  • Determination of the short range order of molecular liquids: a general method

     Pardo Soto, Luis Carlos; Rovira Esteva, Muriel; Henao Aristizábal, Andres; Silva-Santisteban López, Alvaro; Murugan Natarajan, Arul; Cuello, Gabriel Julio; Gonzalez Lopez, Miguel Angel; Guardia Manuel, Elvira; Tamarit Mur, Jose Luis
    International Discussion Meeting on Relaxation in Complex Systems
    p. 197
    Presentation's date: 2013-07-26
    Presentation of work at congresses
  • Methane-graphene potential of mean force from DFT-based molecular dynamics simulations

     Calero Borallo, Carlos; Masia, Marco; Marti Rabassa, Jordi; Guardia Manuel, Elvira
    WaterSpain
    p. 33
    Presentation's date: 2013-02-08
    Presentation of work at congresses
  • SIMULACION A NANOESCALA DE FASES CONDENSADAS: SALES FUNDIDAS, DISOLUCIONES IONICAS Y LÍQUIDOS MOLECULARES

     Henao Aristizábal, Andres; Calero Borallo, Carlos; Sese Castel, Gemma; Marti Rabassa, Jordi; Calvo Minguillon, Ausias March; Canales Gabriel, Manel; Trullàs Simó, Joaquim; Alcaraz Sendra, Olga; Rey Oriol, Rosendo; Ortiz de Urbina Viade, Jordi; Guardia Manuel, Elvira
    Competitive project
  • Excess protons in mesoscopic water-acetone nanoclusters  Open access

     Semino, Rocío; Marti Rabassa, Jordi; Guardia Manuel, Elvira; Laria, Daniel
    Journal of chemical physics
    Vol. 137, num. 19, p. 1-8
    DOI: 10.1063/1.4766201
    Date of publication: 2012-11-19
    Journal article
    Access to the full text
  • Theoretical study of the H-NMR relaxation times in aqueous ionic solutions

     Calero Borallo, Carlos; Guardia Manuel, Elvira; Marti Rabassa, Jordi
    Física Estadística 2012 XVIII Congreso de Física Estadística
    p. 74
    Presentation's date: 2012-10-19
    Presentation of work at congresses
  • Specific ion effects in aqueous eletrolyte solutions confined within graphene sheets at the nanometric scale

     Sala Viñas, Jonàs; Guardia Manuel, Elvira; Marti Rabassa, Jordi
    Physical chemistry chemical physics
    Vol. 14, num. 30, p. 10799-10808
    DOI: 10.1039/C2CP40537G
    Date of publication: 2012-08-14
    Journal article
  • Short range order of CCI: a comparison of RMC and MD methods

     Pardo Soto, Luis Carlos; Silva-Santisteban López, Alvaro; Pothoczki, Szilvia; Bermejo, F. Javier; Henao Aristizábal, Andres; Tamarit Mur, Jose Luis; Guardia Manuel, Elvira; Cuello, G. J.
    Reunión de la Sociedad Española de Técnicas Neutrónicas
    p. 58
    Presentation's date: 2012-06-25
    Presentation of work at congresses
  • Confinement effects on the structure and dynamics of water and aqueous ionic solutions

     Sala Viñas, Jonàs
    Department of Physics and Nuclear Engineering, Universitat Politècnica de Catalunya
    Theses
  • Aqueous halide potentials from force matching of Car-Parrinello data

     Spångberg, Daniel; Guardia Manuel, Elvira; Masia, Marco
    Computational and theoretical chemistry
    Vol. 982, p. 58-65
    DOI: 10.1016/j.comptc.2011.12.011
    Date of publication: 2012-02-15
    Journal article
  • Fitting properties from density functional theory based molecular dynamics simulations to parameterize a rigid water force field

     Sala Viñas, Jonàs; Guardia Manuel, Elvira; Marti Rabassa, Jordi; Spångberg, Daniel; Masia, Marco
    Journal of chemical physics
    Vol. 136, num. 5, p. 054103-1-054103-10
    DOI: 10.1063/1.3679402
    Date of publication: 2012-02-02
    Journal article
  • Aqueous electrolytes confined within functionalized silica nanopores  Open access

     Videla, Pablo; Marti Rabassa, Jordi; Guardia Manuel, Elvira; Laria, Daniel; Sala2 Viñas, Jonàs
    Journal of chemical physics
    Vol. 135, num. 10, p. 104503-1-104503-6
    DOI: 10.1063/1.3632050
    Date of publication: 2011-09-09
    Journal article
    Access to the full text
  • Aqueous electrolyte solutions within functionalized silica nanopores

     Marti Rabassa, Jordi; Videla, Pablo; H. Laria, Daniel; Guardia Manuel, Elvira; Sala2 Viñas, Jonàs
    Liquid Matter Conference
    p. Session 7-71
    Presentation's date: 2011-09-08
    Presentation of work at congresses
  • Improving the force matching algorithm: application to a simple point charge flexible model of water

     Guardia Manuel, Elvira; Masia, Marco; Sala2 Viñas, Jonàs
    Computer physics communications
    Vol. 182, num. 9, p. 1954-1957
    DOI: 10.1016/j.cpc.2010.12.004
    Date of publication: 2011-09
    Journal article
  • Confined aqueous electrolytes within cylindrical nanocavities

     Videla, Pablo; H. Laria, Daniel; Marti Rabassa, Jordi; Guardia Manuel, Elvira; Sala2 Viñas, Jonàs
    Congreso de Física Estadística
    p. 201
    Presentation's date: 2011-06-03
    Presentation of work at congresses
  • The polarizable point dipoles method with electrostatic damping: implementation on a model system

     Guardia Manuel, Elvira; Masia, Marco; Sala2 Viñas, Jonàs
    Journal of chemical physics
    Vol. 133, num. 23, p. 1-14
    DOI: 10.1063/1.3511713
    Date of publication: 2010-12-21
    Journal article
  • Effects of concentration on structure, dielectric, and dynamic properties of aqueous NaCl solutions using a polarizable model

     Sala2 Viñas, Jonàs; Guardia Manuel, Elvira; Marti Rabassa, Jordi
    Journal of chemical physics
    Vol. 132, num. 21, p. 214505-1-214505-11
    DOI: 10.1063/1.3429253
    Date of publication: 2010-06-03
    Journal article
  • Molecular dynamics simulations of water confined in graphene nanochannels: from ambient to supercritical environments

     Marti Rabassa, Jordi; Guardia Manuel, Elvira; Sala2 Viñas, Jonàs
    Journal of molecular liquids
    Vol. 153, num. 1, p. 72-78
    DOI: 10.1016/j.molliq.2009.09.015
    Date of publication: 2010-03-31
    Journal article
  • Effect of the local hydrogen bonding network on the reorientational and translational dynamics in supercritical water  Open access

     Skarmoutsos, Ioannis; Guardia Manuel, Elvira
    Journal of chemical physics
    Vol. 132, num. 7, p. 1-10
    DOI: 10.1063/1.3305326
    Date of publication: 2010-02
    Journal article
    Access to the full text
  • PROPIEDADES DINAMICAS EN FASES LIQUIDAS: SALES FUNDIDAS, DISOLUCIONES IONICAS Y LIQUIDOS MOLECULARES

     Sese Castel, Gemma; Rey Oriol, Rosendo; Trullàs Simó, Joaquim; Ortiz de Urbina Viade, Jordi; Canales Gabriel, Manel; Marti Rabassa, Jordi; Bitrian Varea, Vicente; Calvo Minguillon, Ausias March; Sala2 Viñas, Jonàs; Alcaraz Sendra, Olga; Guardia Manuel, Elvira
    Competitive project
  • GRUP DE SIMULACIO PER ORDINADOR EN MATERIA CONDENSADA

     Pastor Satorras, Romualdo; Sese Castel, Gemma; Rey Oriol, Rosendo; Casulleras Ambros, Joaquin; Trullàs Simó, Joaquim; Bitrian Varea, Vicente; Baronchelli, Andrea; Osychenko, Oleg; Canales Gabriel, Manel; Boronat Medico, Jordi; Marti Rabassa, Jordi; Macia Rey, Adrian; Calvo Minguillon, Ausias March; Ortiz de Urbina Viade, Jordi; Mazzanti Castrillejo, Fernando Pablo; Astrakharchik, Grigori; Rota, Riccardo; Sala2 Viñas, Jonàs; Alcaraz Sendra, Olga; Guardia Manuel, Elvira
    Competitive project
  • On ion and molecular polarization of halides in water

     Guardia Manuel, Elvira; Skarmoutsos, I; Masia, M
    Journal of chemical theory and computation
    Vol. 5, num. 6, p. 1449-1453
    DOI: 10.1021/ct900096n
    Date of publication: 2009-06
    Journal article
  • Dynamics of water nanodroplets and aqueous protons in non-ionic reverse micelles

     RODRIGUEZ, J; Laria, D; Guardia Manuel, Elvira; Marti Rabassa, Jordi
    Physical chemistry chemical physics
    Vol. 11, num. 10, p. 1484-1490
    Date of publication: 2009-03
    Journal article
  • Molecular dynamics simulations of supercritical water confined within a carbon-slit pore  Open access

     Marti Rabassa, Jordi; Guardia Manuel, Elvira; Gordillo Bargueño, Maria Carmen; Sala2 Viñas, Jonàs
    Physical review E: statistical, nonlinear, and soft matter physics
    Vol. 79, num. 3, p. 031606-1-031606-10
    DOI: 10.1103/PhysRevE.79.031606
    Date of publication: 2009-03
    Journal article
    Access to the full text
  • Local structural effects and related dynamics in supercritical ethanol. 1. Mechanisms of local density reorganization and residence dynamics

     Skarmoutsos, Ioannis; Guardia Manuel, Elvira
    Journal of physical chemistry B
    Vol. 113, p. 8887-8897
    DOI: 10.1021/jp901020x
    Date of publication: 2009
    Journal article
  • Local structural effects and related dynamics in supercritical ethanol. 2. Hydrogen-bonding network and its effect on single reorientational dynamics

     Skarmoutsos, Ioannis; Guardia Manuel, Elvira
    Journal of physical chemistry B
    Vol. 113, p. 8898-8910
    DOI: 10.1021/jp901489c
    Date of publication: 2009
    Journal article
  • Structure and dynamics of liquid water inside reverse micelles

     Marti Rabassa, Jordi; Guardia Manuel, Elvira; Rodriguez, Javier; Daniel, Laria
    Faraday Discussion 144: Multiscale Modelling of Soft Matter
    Presentation of work at congresses
  • Exploring the picosecond time domain of the solvation dynamics of coumarin 153 within beta-cyclodextrins

     RODRIGUEZ, J; Marti Rabassa, Jordi; Guardia Manuel, Elvira; Laria, D
    Journal of physical chemistry B
    Vol. 112, num. 30, p. 8990-8998
    DOI: 10.1021/jp8023765
    Date of publication: 2008-07
    Journal article
  • Solvation dynamics of Coumarine-153 within beta-cyclodextrins in aqueous solution

     Guardia Manuel, Elvira; Laria, D; Marti Rabassa, Jordi; Rodrígues, J
    7th Liquid Matter Conference
    p. 1
    Presentation's date: 2008-06-27
    Presentation of work at congresses
  • Water confined inside graphite nanochannels: a molecular dynamics simulation study

     Guardia Manuel, Elvira; Marti Rabassa, Jordi; Gordillo, J Martí M C G Nagy; Sala2 Viñas, Jonàs
    7th Liquid Matter Conference
    p. 1
    Presentation's date: 2008-06-27
    Presentation of work at congresses
  • Supercritical water confined in graphene nanochanels

     Guardia Manuel, Elvira; Marti Rabassa, Jordi; Sala2 Viñas, Jonàs
    11th European Meeting on Supercritical Fluids. New Perspectives in Supercritical Fluids: Nanoscience, Materials and Processing
    p. 1-6
    Presentation's date: 2008-05-05
    Presentation of work at congresses
  • Liquid water confined in graphene nanochannels at supercritical conditions

     Guardia Manuel, Elvira; Marti Rabassa, Jordi; Sala2 Viñas, Jonàs
    Congreso de Física Estadística
    p. 161
    Presentation of work at congresses
  • Liquid and supercritical water confined in graphene nanochannels

     Marti Rabassa, Jordi; Gordillo Bargueño, Maria Carmen; Guardia Manuel, Elvira; Sala2 Viñas, Jonàs
    EMLG/JMLG Annual Meeting. Understanding Solvation from Liquid to Supercritical Conditions
    Presentation of work at congresses
  • Special issue: selected papers on molecular liquids presented at the annual meeting of the EMLG/JMLG 2006, held in Barcelona, Spain: preface

     Guardia Manuel, Elvira
    Journal of molecular liquids
    Vol. 136, num. 3, p. 183
    Date of publication: 2007-12
    Journal article
  • Liquid water confined in carbon nanochannels at high temperatures

     Marti Rabassa, Jordi; Guardia Manuel, Elvira; Nagy, G; Gordillo Bargueño, Maria Carmen
    Journal of physical chemistry B
    Vol. 111, num. 43, p. 12524-12530
    Date of publication: 2007-11
    Journal article
  • Protons in non-ionic aqueous reverse micelles

     Marti Rabassa, Jordi; Guardia Manuel, Elvira; Rodríguez, J; Laria, D
    Journal of physical chemistry B
    Vol. 111, num. 17, p. 4432-4439
    Date of publication: 2007-05
    Journal article
  • Molecular dynamics simulation of liquid water confined inside graphite channels: dielectric and dynamical properties

     Marti Rabassa, Jordi; Guardia Manuel, Elvira; Nagy, G; Gordillo Bargueño, Maria Carmen
    Journal of physical chemistry B
    Vol. 110, num. 47, p. 23987-23994
    Date of publication: 2006-11
    Journal article
  • Simulación por ordenador de sistemas condensados: sales fundidas, disoluciones iónicas y líquidos moleculares

     Sese Castel, Gemma; Guardia Manuel, Elvira; Rey Oriol, Rosendo; Marti Rabassa, Jordi; Trullàs Simó, Joaquim
    Competitive project
  • Special Issue EMLG/JMLG2006. Journal of molecular liquids

     Guardia Manuel, Elvira
    Vol. 136, num. 3
    Collaboration in journals
  • Molecular dynamics simulations of aqueous NaCI solutions at supercritical conditions: effects of ion concentration on the collective dynamic properties

     Guardia Manuel, Elvira
    Congreso de Física Estadística
    Presentation's date: 2006-09-14
    Presentation of work at congresses
  • Reorientational dynamics of water in aquoeus ionic solutions at supercritical conditions: a compter simulations study

     Guardia Manuel, Elvira; Laria, D; Marti Rabassa, Jordi
    Journal of molecular liquids
    Vol. 125, num. 2-3, p. 107-114
    Date of publication: 2006-04
    Journal article