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Number of items: 26.

2014

Pintus, Alberto M. and Gabrieli, Andrea and Pazzona, Federico Giovanni and Demontis, Pierfranco and Suffritti, Giuseppe Baldovino (2014) A Coarse-grained method based on the analysis of short molecular dynamics trajectories for the simulation of non-Markovian dynamics of molecules adsorbed in microporous materials. The Journal of Chemical Physics, Vol. 141 (7). eISSN 1089-7690. Article.

2012

Sala, Jonàs and Guàrdia, Elvira and Martí, Jordi and Spangberg, Daniel and Masia, Marco (2012) Fitting properties from density functional theory based molecular dynamics simulations to parameterize a rigid water force field. The Journal of Chemical Physics, Vol. 136 (5). eISSN 1089-7690. Article.

2011

Pazzona, Federico Giovanni and Gabrieli, Andrea and Pintus, Alberto M. and Demontis, Pierfranco and Suffritti, Giuseppe Baldovino (2011) The Central cell model: a mesoscopic hopping model for the study of the displacement autocorrelation function. The Journal of Chemical Physics, Vol. 134 (18), p. 184109/1-14. eISSN 1089-7690. Article.

2010

Sala, Jonàs and Guàrdia, Elvira and Masia, Marco (2010) The Polarizable point dipoles method with electrostatic damping: implementation on a model system. The Journal of Chemical Physics, Vol. 133 (23), p. 234101. eISSN 1089-7690. Article.

2009

Budroni, Marcello Antonio and Masia, Marco and Rustici, Mauro and Marchettini, Nadia and Volpert, Vitaly (2009) Bifurcations in spiral tip dynamics induced by natural convection in the Belousov–Zhabotinsky reaction. The Journal of Chemical Physics, Vol. 130 (2), p. 24902/1-8. eISSN 1089-7690. Article.

Demontis, Pierfranco and Pazzona, Federico Giovanni and Suffritti, Giuseppe Baldovino (2009) Effective interactions in multisite cells for adsorption in microporous materials. The Journal of Chemical Physics, Vol. 130 (16), p. 164701/1-10. eISSN 1089-7690. Article.

Pazzona, Federico Giovanni and Demontis, Pierfranco and Suffritti, Giuseppe Baldovino (2009) From thermodynamic cell models to partitioning cellular automata for diffusion in zeolites: I. Structure of the algorithm. The Journal of Chemical Physics, Vol. 131 (23), p. 234703/1-15. eISSN 1089-7690. Article.

Pazzona, Federico Giovanni and Demontis, Pierfranco and Suffritti, Giuseppe Baldovino (2009) From thermodynamic cell models to partitioning cellular automata for diffusion in zeolites: II. Static and dynamic properties. The Journal of Chemical Physics, Vol. 131 (23), p. 234704/1-11. eISSN 1089-7690. Article.

2008

Budroni, Marcello Antonio and Masia, Marco and Rustici, Mauro and Marchettini, Nadia and Volpert, Vitaly and Cresto, Pier Carlo (2008) Ruelle-Takens-Newhouse scenario in reaction-diffusion-convection system. The Journal of Chemical Physics, Vol. 128 (11), p. 1-4. eISSN 1089-7690. Article.

Masia, Marco (2008) Ab initiobased polarizable force field parametrization. The Journal of Chemical Physics, Vol. 128 (18), p. 1-4. eISSN 1089-7690. Article.

2007

Demontis, Pierfranco and Pazzona, Federico Giovanni and Suffritti, Giuseppe Baldovino (2007) Diffusion in tight confinement: a lattice-gas cellular automaton approach. I. Structural equilibrium properties. The Journal of Chemical Physics, Vol. 126 (19), p. 1-13. eISSN 1089-7690. Article.

Demontis, Pierfranco and Pazzona, Federico Giovanni and Suffritti, Giuseppe Baldovino (2007) Diffusion in tight confinement: a lattice-gas cellular automaton approach. II. Transport properties. The Journal of Chemical Physics, Vol. 126 (19), p. 1-8. eISSN 1089-7690. Article.

2005

Masia, Marco and Probst, Michael and Rey, Rossend (2005) On the performance of molecular polarization methods. II. Water and carbon tetrachloride close to a cation. The Journal of Chemical Physics, Vol. 123 (16), p. 1-13. eISSN 1089-7690. Article.

Masia, Marco and Rey, Rossend (2005) Diffusion coefficient of ionic solvation shell molecules. The Journal of Chemical Physics, Vol. 122 (9), p. 1-5. eISSN 1089-7690. Article.

Møller, Klaus Braagaard and Rey, Rossend and Masia, Marco and Hynes, James T. (2005) On the coupling between molecular diffusion and solvation shell exchange. The Journal of Chemical Physics, Vol. 122 (11), p. 1-12. eISSN 1089-7690. Article.

2004

Demontis, Pierfranco and Stara, Giovanna and Suffritti, Giuseppe Baldovino (2004) Dynamical behavior of one-dimensional water molecule chains in zeolites: nanosecond time-scale molecular dynamics simulations of bikitaite. The Journal of Chemical Physics, Vol. 120 (19), p. 9233-9244. eISSN 1089-7690. Article.

Masia, Marco and Probst, Michael and Rey, Rossend (2004) On the performance of molecular polarization methods. I. Water and carbon tetrachloride close to a point charge. The Journal of Chemical Physics, Vol. 121 (15), p. 7362-7378. eISSN 1089-7690. Article.

2003

Suffritti, Giuseppe Baldovino and Demontis, Pierfranco and Ciccotti, Giovanni (2003) Comment on “Does lattice vibration drive diffusion in zeolites?” [J. Chem. Phys. 114, 3776 (2001)]. The Journal of Chemical Physics, Vol. 118 (7), p. 3439-3440. eISSN 1089-7690. Article.

2001

Demontis, Pierfranco and Spanu, Silvano and Suffritti, Giuseppe Baldovino (2001) Application of the Wolf method for the evaluation of Coulombic interactions to complex condensed matter systems: aluminosilicates and water. The Journal of Chemical Physics, Vol. 114 (18), p. 7980-7988. eISSN 1089-7690. Article.

2000

Cicu, P. and Demontis, Pierfranco and Spanu, Silvano and Suffritti, Giuseppe Baldovino and Tilocca, Antonio (2000) Electric-field-dependent empirical potentials for molecules and crystals: a first application to flexible water molecule adsorbed in zeolites. The Journal of Chemical Physics, Vol. 112 (19), p. 8267-8278. eISSN 1089-7690. Article.

Demontis, Pierfranco and Suffritti, Giuseppe Baldovino and Tilocca, Antonio (2000) Two- and N-step correlated models for the analysis of molecular dynamics trajectories of linear molecules in silicalite. The Journal of Chemical Physics, Vol. 113 (17), p. 7588-7592. eISSN 1089-7690. Article.

1999

Kärger, Jörg and Demontis, Pierfranco and Suffritti, Giuseppe Baldovino and Tilocca, Antonio (1999) "Two-step" model of molecular diffusion in silicalite. The Journal of Chemical Physics, Vol. 110 (2), p. 1163-1172. eISSN 1089-7690. Article.

Demontis, Pierfranco and Suffritti, Giuseppe Baldovino and Tilocca, Antonio (1999) Molecular dynamics simulation of an activated transfer reaction in zeolites. The Journal of Chemical Physics, Vol. 111 (12), p. 5529-5543. eISSN 1089-7690. Article.

1998

Delogu, Francesco and Demontis, Pierfranco and Suffritti, Giuseppe Baldovino and Tilocca, Antonio (1998) A Classical molecular dynamics study of recombination reactions in a microporous solid. The Journal of Chemical Physics, Vol. 109 (7), p. 2865-2873. eISSN 1089-7690. Article.

1996

Demontis, Pierfranco and Suffritti, Giuseppe Baldovino and Tilocca, Antonio (1996) Diffusion and vibrational relaxation of a diatomic molecule in the pore network of a pure silica zeolite: a molecular dynamics study. The Journal of Chemical Physics, Vol. 105 (13), p. 5586-5594. eISSN 1089-7690. Article.

1973

Filippini, Giuseppe and Gramaccioli, Carlo Maria and Simonetta, Massimo and Suffritti, Giuseppe Baldovino (1973) Lattice-dynamical calculations on some rigid organic molecules. The Journal of Chemical Physics, Vol. 59 (9), p. 5088-5101. eISSN 1089-7690. Article.

This list was generated on Sat Nov 22 11:29:28 2014 CET.