2010-2014

 

89 - “The Force Matching Approach to Multiscale Simulations:Merits, Shortcomings, and Future Perspectives”

M. Masia, E, Guàrdia, P.  Nicolini

International Journal of Quantum Chemistry 2014, DOI: 10.1002/qua.24621

 

88- “Competing structures within the first shell of liquid C2Cl6: A molecular dynamics study”

A. Henao, S. Pothoczki, M. Canales, E. Guàrdia, L.C. Pardo

Journal of Molecular Liquids 190, 121–125 (2014)

 

87.- "Shortcomings of the standard Lennard–Jones dispersion term in water models, studied with force matching"

P. Nicolini, E. Guàrdia, M. Masia

Journal of Chemical Physics 139, 184111/1-5 (2013)

86.- "nsights into the determination of molecular structure from diffraction data using a Bayesian algorithm"

A. Henao, M. Rovira-Esteva, A. Vispa, J. Ll. Tamarit, , E. Guàrdia, L. C. Pardo

Journal of Physics-Condensed Matter 25, 454217/1-10 (2013)

85.- "Characterization of the Methane-Graphene Hydrophobic Interaction in Aqueous Solution from ab ini tio Simulations"

C. Calero, J. Martí, E. Guàrdia, M. Masia

Journal of Chemical Theory and Computation 9, 5070-5075 (2013)

84.- "Excess protons in mesoscopic water-acetone nanoclusters"

R. Semino, J. Martí, E. Guàrdia, D. Laria,

Journal of Chemical Physics, 137, 194301/1-8 (2012)

83.- "Specific ion effects in aqueous electrolyte solutions confined within graphene slabs"

J. Sala, E. Guàrdia, J. Martí

Physical Chemistry Chemical Physics 14, 10799-10808 (2012)

82.- "How Polarization Damping Affects Ion Solvation Dynamics"

E. Guàrdia, A. M. Calvo, M. Masia

Theoretical Chemical Accounts 131, 1152 (2012)

81.- "Fitting properties from DFT molecular dynamics simulations to parameterize a rigid water force field"

J. Sala, E. Guàrdia, J. Martí, D.Spängberg, M.Masia

Journal of Chemical Physics, 136, 054103/1-10 (2012)

80.- "Aqueous halide potentials from force matching of Car–Parrinello data"

D.Spångberg, E. Guàrdia M. Masia

Computational and Theoretical Chemistry 982, 58-65 (2012)

79.- "Aqueous electrolytes confined within functionalized silica nanopores"

P. Videla, J. Sala, J. Martí, E. Guàrdia, D. Laria,

Journal of Chemical Physics 135, 104503/1-6 (2011)

78.- "Improving the force matching algorithm: Application to a simple point charge flexible model of water"

J. Sala, E. Guàrdia, M. Masia

Computer Physics Communications 182, 1954-1957 (2011)

77.- "The polarizable point dipoles method with electrostatic damping: Implementation on a model system"

J. Sala, E. Guàrdia, M. Masia

Journal of Chemical Physics 133, 234101/1-14 (2010)

76.- “Hydrogen bond, electron donor acceptor dimer and residence dynamics in supercritical CO₂ - ethanol mixtures and the effect of hydrogen bonding on single reorientational and translational dynamics. A molecular dynamics simulation study”

I. Skarmoutsos, E. Guàrdia, J. Samios

Journal of Chemical Physics 133, 014504/1-13 (2010)

75.- "Effects of concentration on structure, dielectric, and dynamic properties of aqueous NaCl solutions using a polarizable model"

J. Sala, E. Guàrdia, J. Martí

Journal of Chemical Physics 132, 214505/1-11 (2010)

74.- "Molecular dynamics simulations of water confined in graphene nanochannels: From ambient to supercritical environments"

J. Martí, J. Sala, E. Guàrdia

Journal of Molecular Liquids 153, 72-78 (2010)

73.- "Effect of the local hydrogen bonding network on the reorientational and translational dynamics in supercritical water"

I. Skarmoutsos, E. Guàrdia

Journal of Chemical Physics 132, 074502/1-10 (2010)