Exploració per autor "Guàrdia Manuel, Elvira"
Ara es mostren els items 11-30 de 49
-
Dielectric properties of liquid ethanol: a computer simulation study
Saiz, L; Guàrdia Manuel, Elvira; Padro Cardenas, Joan Angel (2000-08)
Article
Accés obertStatic and dynamic dielectric properties of liquidethanol have been studied as a function of the wave-vector number by computer simulation.Molecular dynamics simulations at room temperature have been performed using the ... -
Dynamical aspects of the Na+ - Cl- ion pair association in water
Rey Oriol, Rosendo; Guàrdia Manuel, Elvira (1992-05-01)
Article
Accés restringit per política de l'editorialMolecular dynamics is applied to analyze the association-dissociation process that takes place between contact and solvent-separated ion pairs for aqueous sodium chloride. A flexible single point charge model for water has ... -
Effect of the local hydrogen bonding network on the reorientational and translational dynamics in supercritical water
Skarmoutsos, Ioannis; Guàrdia Manuel, Elvira (2010-02)
Article
Accés obertMolecular dynamics simulations have been performed in a wide range of densities along a near critical isotherm of supercritical water in order to reveal the interconnection between the local hydrogen bonding (HB) network ... -
Effect of the water model in simulations of protein–protein recognition and association
Emperador Badimon, Agustín; Crehuet Simón, Ramon; Guàrdia Manuel, Elvira (Multidisciplinary Digital Publishing Institute (MDPI), 2021-01-06)
Article
Accés obertWe study self-association of ubiquitin and the disordered protein ACTR using the most commonly used water models. We find that dissociation events are found only with TIP4P-EW and TIP4P/2005, while the widely used TIP3P ... -
Effects of concentration on structure, dielectric, and dynamic properties of aqueous NaCl solutions using a polarizable model
Sala Viñas, Jonàs; Guàrdia Manuel, Elvira; Martí Rabassa, Jordi (American Institute of Physics (AIP), 2010-06-03)
Article
Accés restringit per política de l'editorialThe study of NaCl solutions in water at finite concentration, explicitly including polarization in water molecules and ions, has been carried out by molecular dynamics simulations. A comparison of the RPOL polarizable model ... -
Excess protons in mesoscopic water-acetone nanoclusters
Semino, Rocío; Martí Rabassa, Jordi; Guàrdia Manuel, Elvira; Laria, Daniel (2012-11-19)
Article
Accés obertWe carried out molecular dynamics simulation experiments to examine equilibrium and dynamical characteristics of the solvation of excess protons in mesoscopic, [m:n] binary polar clusters comprising m = 50 water molecules ... -
Exploring the picosecond time domain of the solvation dynamics of coumarin 153 within beta-cyclodextrins
RODRIGUEZ, J; Martí Rabassa, Jordi; Guàrdia Manuel, Elvira; Laria, D (2008-07)
Article
Accés restringit per política de l'editorialWe report molecular dynamics simulation results of equilibrium and dynamical characteristics pertaining to the solvation of the dye coumarin 153 (C153) trapped within hydrophobic cavities of di- and trimethylated ß-cyclodextrins ... -
Fingerprints of the crossing of the Frenkel and melting line on the properties of high-pressure supercritical water
Skarmoutsos, Ioannis; Samios, Jannis; Guàrdia Manuel, Elvira (2022-08-25)
Article
Accés obertUsing molecular dynamics simulations in combination with the two-phase thermodynamic model, we reveal novel characteristic fingerprints of the crossing of the Frenkel and melting line on the properties of high-pressure ... -
Fitting properties from density functional theory based molecular dynamics simulations to parameterize a rigid water force field
Sala Viñas, Jonàs; Guàrdia Manuel, Elvira; Martí Rabassa, Jordi; Spangberg, Daniel; Masia, Marco (2012-02-02)
Article
Accés restringit per política de l'editorialIn the quest towards coarse-grained potentials and new water models, we present an extension of the force matching technique to parameterize an all-atom force field for rigid water. The methodology presented here allows ... -
Hydration structure and dynamics of the favipiravir antiviral drug: a molecular modelling approach
Skarmoutsos, Ioannis; Maurin, Guillaume; Guàrdia Manuel, Elvira; Samios, Jannis (2020-11-15)
Article
Accés obertThe hydration structure of the Favipiravir antiviral drug, at infinite dilution in water, was investigated by employing a systematic molecular modelling approach. An effective interaction potential model was employed for ... -
Hydrogen bonding and related properties in liquid water: a Car-Parrinello molecular dynamics simulation study
Guàrdia Manuel, Elvira; Skarmoutsos, Ioannis; Masia, Marco (2015-07-23)
Article
Accés obertThe local hydrogen-bonding structure and dynamics of liquid water have been investigated using the Car-Parrinello molecular dynamics simulation technique. The radial distribution functions and coordination numbers around ... -
Hydrogen bonding in aqueous solutions of sulfuric and methanesulfonic acids: a computer simulation study
Canales Gabriel, Manel; Guàrdia Manuel, Elvira (Universitat de Barcelona, 2022)
Comunicació de congrés
Accés obertOne of the current research topics in atmospheric physics is the study of the influence of sulphate aerosols in the atmospheric dynamics; particularly, in the acid rain or in the greenhouse effect. In many cases these ... -
Improving the force matching algorithm: Application to a simple point charge flexible model of water
Sala Viñas, Jonàs; Guàrdia Manuel, Elvira; Masia, Marco (2011-09)
Article
Accés restringit per política de l'editorialIn the last years the force matching algorithm has appeared to be a promising method for deriving next generation classical force fields. Recently it has been successfully utilized to parameterize new water models based ... -
Ionic association of Na+-Cl-, Na+-Na+ and Cl--Cl- in methanol: mean force potentials and friction kernels
Sesé Castel, Gemma; Guàrdia Manuel, Elvira; Padro Cardenas, Joan Angel (1995-08)
Article
Accés restringit per política de l'editorialKinetic investigation of 1-octene bromination in AOT-isooctane-water microemulsions (13 = w = [H2O]/[AOT] = 24 and 6 = z = [IO]/[AOT] = 57) shows that the reaction is first-order in alkene and first-order in bromine, as ... -
Local structural effects and related dynamics in supercritical ethanol. 1. Mechanisms of local density reorganization and residence dynamics
Skarmoutsos, Ioannis; Guàrdia Manuel, Elvira (2009)
Article
Accés restringit per política de l'editorialThe length scale effects on the relaxation processes describing the local density reorganization and residence dynamics of pure supercritical ethanol have been systematically investigated by employing molecular dynamics ... -
Local structural effects and related dynamics in supercritical ethanol. 2. Hydrogen-bonding network and its effect on single reorientational dynamics
Skarmoutsos, Ioannis; Guàrdia Manuel, Elvira (2009)
Article
Accés restringit per política de l'editorialThe local hydrogen-bonding (HB) network and its possible interconnection with the single reorientational dynamics in pure supercritical (sc) ethanol have been systematically investigated by employing molecular dynamics ... -
Local structural fluctuations, hydrogen bonding and structural transitions in supercritical water
Skarmoutsos, Ioannis; Guàrdia Manuel, Elvira; Samios, Jannis (2017-12-01)
Article
Accés obertThe contribution of hydrogen bonding interactions to the formation of local density inhomogeneities in supercritical water at near-critical conditions has been extensively studied by means of molecular dynamics simulations. ... -
Molecular dynamics simulation of HCl in liquid Ar
Padro Cardenas, Joan Angel; Guàrdia Manuel, Elvira (1996-11)
Article
Accés restringit per política de l'editorialMolecular dynamics simulations of one HCl molecule in liquid Ar at three different thermodynamic states have been carried out. The dynamic properties of both the solute molecule and solvent atoms are discussed. Results for ... -
Molecular dynamics simulation of single ions in aqueous solutions: effects of the flexibility of the water molecules
Guàrdia Manuel, Elvira (1990-07)
Article
Accés restringit per política de l'editorialWe performed molecular dynamics simulations of single Na’ and F ions in aqueous solutions. Two single point charge water models with and without internal degrees of freedom were considered. Structural (radial distribution ... -
Molecular dynamics simulations of supercritical water confined within a carbon-slit pore
Martí Rabassa, Jordi; Sala Viñas, Jonàs; Guàrdia Manuel, Elvira; Gordillo Bargueño, Maria Carmen (2009-03)
Article
Accés obertWe report the results of a series of molecular dynamics simulations of water inside a carbon-slit pore at supercritical conditions. A range of densities corresponding from liquid 0.66 g cm−3 to gas environments 0.08 g ...