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Number of items: 71.

Demontis, Pierfranco and Pazzona, Federico Giovanni and Suffritti, Giuseppe Baldovino (2005) A "coarse-grained" model based on a cellular automaton for the study of diffusion in microporous materials. Diffusion Fundamentals, Vol. 3 (2), p. 1-2. ISSN 1862-4138. Article.

Fritzsche, Siegfried and Wolfsberg, Max and Haberlandt, Reinhold and Demontis, Pierfranco and Suffritti, Giuseppe Baldovino and Tilocca, Antonio (1998) About the influence of lattice vibrations on the diffusion of methane in a cation-free LTA zeolite. Chemical Physics Letters, Vol. 296 (3-4), p. 253-258. ISSN 0009-2614. Article.

Demontis, Pierfranco and Kärger, Jörg and Suffritti, Giuseppe Baldovino and Tilocca, Antonio (2000) Application of the two-step model to the diffusion of linear diatomic and triatomic molecules in silicalite. Physical Chemistry Chemical Physics, Vol. 2 (7), p. 1455-1463. eISSN 1463-9084. Article.

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.

Demontis, Pierfranco and Suffritti, Giuseppe Baldovino and Bordiga, Silvia and Buzzoni, Roberto (1995) Atom pair potential for molecular dynamics simulations of structural and dynamical properties of aluminosilicates: test on silicalite and anhydrous Na-A and Ca-A zeolites and comparison with experimental data. Journal of the Chemical Society. Faraday Transactions, Vol. 91 (3), p. 525-533. ISSN 0956-5000. Article.

Demontis, Pierfranco and Stara, Giovanna and Suffritti, Giuseppe Baldovino (2003) Behavior of water in the hydrophobic zeolite silicalite at different temperatures. A molecular dynamics study. The Journal of Physical Chemistry. B, Vol. 107 (18), p. 4426-4436. eISSN 1520-5207. Article.

Demontis, Pierfranco and Gulín-González, Jorge and Masia, Marco and Suffritti, Giuseppe Baldovino (2010) The behaviour of water confined in zeolites: molecular dynamics simulations versus experiment. Journal of Physics: Condensed Matter, Vol. 22 (28), p. 284106-284118. eISSN 1361-648X. Article.

Demontis, Pierfranco and Pazzona, Federico Giovanni and Suffritti, Giuseppe Baldovino (2007) Cellular Automata modeling of diffusion under confinement. Diffusion Fundamentals, Vol. 6 (13), p. 1-2. ISSN 1862-4138. Article.

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.

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.

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.

Pintus, Alberto M. and Gabrieli, Andrea and Pazzona, Federico Giovanni and Demontis, Pierfranco and Suffritti, Giuseppe Baldovino (2013) A Coarse-grained model for diffusion in zeolites based on clustering of short MD trajectories. In: La parola ai giovani: 12. [Convegno]: abstract book, 27 settembre 2013, Cagliari, Italia. [S.l.], Società Chimica Italiana. p. 12. Conference or Workshop Item.

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.

Demontis, Pierfranco and Suffritti, Giuseppe Baldovino and Yashonath, Subramanian (2008) Comment on “High-accuracy estimation of ‘slow’ molecular diffusion rates in zeolite nanopores, based on free energy calculations at an ultrahigh temperature”. The Journal of Physical Chemistry. C, Vol. 112 (43), p. 17030-17031. eISSN 1932-7455. Article.

Demontis, Pierfranco and Suffritti, Giuseppe Baldovino (2009) A Comment on the flexibility of framework in molecular dynamics simulations of zeolites. Microporous and Mesoporous Materials, Vol. 125 (1-2), p. 160-168. ISSN 1387-1811. Article.

Gulín-González, Jorge and Demontis, Pierfranco and Navas Conyedo, Edisel and Suffritti, Giuseppe Baldovino (2012) Computational research on memory effects in AlPO4-5 nanoporous material. Journal of physics and chemistry of solids, Vol. 73 (6), p. 797-802. eISSN 1879-2553. Article.

Suffritti, Giuseppe Baldovino and Demontis, Pierfranco and Gulín-González, Jorge and Masia, Marco (2012) Computer simulations of dynamic crossover phenomena in nanoconfined water. Journal of Physics: Condensed Matter, Vol. 24 (6). eISSN 1361-648X. Article.

Demontis, Pierfranco and Gulín-González, Jorge and Suffritti, Giuseppe Baldovino and Tilocca, Antonio (2001) Computer simulations of ethane sorbed in an aluminophosphate molecular sieve. Studies in Surface Science and Catalysis, Vol. 140 , p. 221-227. ISSN 0167-2991. Article.

Demontis, Pierfranco and Suffritti, Giuseppe Baldovino (2005) A CTRW interpretation of simulated single-file diffusion in zeolites. Diffusion Fundamentals, Vol. 3 (3), p. 1-2. ISSN 1862-4138. Article.

Gabrieli, Andrea and Sant, Marco and Demontis, Pierfranco and Suffritti, Giuseppe Baldovino (2013) Development of reliable classical force fields for simulations in microporous materials. In: La parola ai giovani: 12. [Convegno]: abstract book, 27 settembre 2013, Cagliari, Italia. [S.l.], Società Chimica Italiana. p. 13. Conference or Workshop Item.

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.

Ghorai, Kr. Pradip and Yashonath, Subramanian and Demontis, Pierfranco and Suffritti, Giuseppe Baldovino (2003) Diffusion anomaly as a function of molecular length of linear molecules: levitation effect. Journal of the American Chemical Society, Vol. 125 (23), p. 7116-7123. eISSN 1520-5126. Article.

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.

Demontis, Pierfranco and Gulín González, Jorge and Jobic, Hervé and Suffritti, Giuseppe Baldovino (2010) Diffusion of water in zeolites Na A and NaCa A: a molecular dynamics simulation study. The Journal of Physical Chemistry. C, Vol. 114 (43), p. 18612-18621. eISSN 1932-7455. Article.

Demontis, Pierfranco and Jobic, Hervé and Gonzàlez, Miguel Angel and Suffritti, Giuseppe Baldovino (2009) Diffusion of water in zeolites NaX and NaY studied by quasi-elastic neutron scattering and computer simulation. The Journal of Physical Chemistry. C, Vol. 113 (28), p. 12373-12379. eISSN 1932-7455. Article.

Suffritti, Giuseppe Baldovino and Demontis, Pierfranco and Gulín-González, Jorge and Masia, Marco (2014) Distributions of single-molecule properties as tools for the study of dynamical heterogeneities in nanoconfined water. Journal of Physics: Condensed Matter, Vol. 26 (15). eISSN 1361-648X. Article.

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.

Demontis, Pierfranco and Gulín-González, Jorge and Jobic, Hervé and Masia, Marco and Sale, Roberto and Suffritti, Giuseppe Baldovino (2008) Dynamical properties of confined water nanoclusters: simulation study of hydrated zeolite NaA: structural and vibrational properties. ACS Nano, Vol. 2 (8), p. 1603-1614. eISSN 1936-086X. Article.

Demontis, Pierfranco and Gulín-González, Jorge and Suffritti, Giuseppe Baldovino and Tilocca, Antonio and de las Pozas del Rio, Carlos (2001) An Effective harmonic potential for aluminophosphate molecular sieves: application to AlPO4-5. Microporous and Mesoporous Materials, Vol. 42 (1), p. 103-111. ISSN 1387-1811. 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.

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.

Kumar Rana, Malay and Pazzona, Federico Giovanni and Suffritti, Giuseppe Baldovino and Demontis, Pierfranco and Masia, Marco (2011) Estimation of partial charges in small zeolite imidazolate frameworks from density functional theory calculations. Journal of Chemical Theory and Computation, Vol. 7 (6), p. 1575-1582. ISSN 1549-9618. eISSN 1549-9626. Article.

Zheng, Bin and Sant, Marco and Demontis, Pierfranco and Suffritti, Giuseppe Baldovino (2012) Force field for molecular dynamics computations in flexible ZIF-8 framework. The Journal of Physical Chemistry. C, Vol. 116 (1), p. 933-938. eISSN 1932-7455. Article.

Demontis, Pierfranco and Suffritti, Giuseppe Baldovino (2006) Fractional diffusion interpretation of simulated single-file systems in microporous materials. Physical Review. E, Vol. 74 (5), p. 051112/1-13. eISSN 1550-2376. 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.

Demontis, Pierfranco and Klein, Michael L. and LeSar, Richard (1989) High-density structures and phase transition in an ionic model of H2O ice. Physical Review. B, Vol. 40 (4), p. 2716-2718. eISSN 1550-235X. Article.

Demontis, Pierfranco and Pazzona, Federico Giovanni and Suffritti, Giuseppe Baldovino (2008) Introducing a cellular automaton as an empirical model to study static and dynamic properties of molecules adsorbed in zeolites. The Journal of Physical Chemistry. B, Vol. 112 (39), p. 12444-12452. eISSN 1520-5207. Article.

Gulín-González, Jorge and Torres Pupo, Carlos and Navas Conyedo, Edisel and Ruiz-Puentes, Andrés and Demontis, Pierfranco and Suffritti, Giuseppe Baldovino (2016) A Lattice dynamics study of ZK-4 microporous material under different temperature and pressure conditions. Microporous and Mesoporous Materials, Vol. 226 , p. 191-200. ISSN 1387-1811. Article.

Demontis, Pierfranco and Pazzona, Federico Giovanni and Suffritti, Giuseppe Baldovino (2006) A Lattice-Gas Cellular Automaton to model diffusion in restricted geometries. The Journal of Physical Chemistry. B, Vol. 110 (27), p. 13554-13559. eISSN 1520-5207. Article.

Demontis, Pierfranco and Pazzona, Federico Giovanni and Suffritti, Giuseppe Baldovino (2008) Modelling diffusion in zeolites with cellular automata. Studies in Surface Science and Catalysis, Vol. 174 (Part 1), p. 701-704. ISSN 0167-2991. Article.

Demontis, Pierfranco and Suffritti, Giuseppe Baldovino (1994) Molecular dynamics investigation of the diffusion of methane in a cubic symmetry zeolite of type ZK4. Chemical Physics Letters, Vol. 223 (4), p. 355-362. ISSN 0009-2614. 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.

Demontis, Pierfranco and Stara, Giovanna and Suffritti, Giuseppe Baldovino (2005) Molecular dynamics simulation of anomalous diffusion of one-dimensional water molecule chains in Li-ABW zeolite. Microporous and Mesoporous Materials, Vol. 86 (1-3), p. 166-175. ISSN 1387-1811. Article.

Demontis, Pierfranco and Stara, Giovanna and Suffritti, Giuseppe Baldovino (2002) Molecular dynamics simulation of water confined in zeolites. Studies in Surface Science and Catalysis, Vol. 142 (Part 2), p. 1931-1938. ISSN 0167-2991. Article.

Demontis, Pierfranco and Gulín-González, Jorge and Suffritti, Giuseppe Baldovino (2006) Molecular dynamics simulation study of superhydrated perdeuterated natrolite using a new interaction potential model. The Journal of Physical Chemistry. B, Vol. 110 (14), p. 7513-7518. eISSN 1520-5207. Article.

Delogu, Francesco and Demontis, Pierfranco and Suffritti, Giuseppe Baldovino and Tilocca, Antonio (1997) Molecular dynamics studies of chemical processes in zeolites. Il Nuovo cimento. D, Vol. 19 (11), p. 1665-1671. eISSN 1826-9893. Article.

Demontis, Pierfranco and Fois, Ettore Silvestro and Suffritti, Giuseppe Baldovino and Quartieri, Simona (1990) Molecular dynamics studies on zeolites: 4. Diffusion of methane in silicalite. The Journal of Physical Chemistry, Vol. 94 (10), p. 4329-4334. eISSN 1541-5740. Article.

Demontis, Pierfranco and Suffritti, Giuseppe Baldovino and Fois, Ettore Silvestro and Quartieri, Simona (1992) Molecular dynamics studies on zeolites: 6. Temperature dependence of diffusion of methane in silicalite. The Journal of Physical Chemistry, Vol. 96 (3), p. 1482-1492. eISSN 1541-5740. Article.

Varanasi, Srinivasa R. and Kumar, Parveen and Masia, Marco and Demontis, Pierfranco and Suffritti, Giuseppe Baldovino and Yashonath, Subramanian (2011) A Molecular dynamics study and molecular level explanation of pressure dependence of ionic conductivity of potassium chloride in water. Physical Chemistry Chemical Physics, Vol. 13 (23), p. 10877-10884. eISSN 1463-9084. Article.

Demontis, Pierfranco and Suffritti, Giuseppe Baldovino (1997) A Molecular dynamics study of diffusion of methane in partially dealuminated zeolite Na A. Molecular Physics, Vol. 91 (4), p. 669-680. ISSN 1362-3028. Article.

Demontis, Pierfranco and Suffritti, Giuseppe Baldovino and Mura, Pasquale (1992) A Molecular dynamics study of diffusion of methane in silicalite molecular sieve at high dilution. Chemical Physics Letters, Vol. 191 (6), p. 553-560. ISSN 0009-2614. Article.

Suffritti, Giuseppe Baldovino and Demontis, Pierfranco (1994) Molecular dynamics study of zeolites: the role of disorder. Phase Transitions, Vol. 52 (2 e 3), p. 191-211. eISSN 1029-0338. Article.

Mazzone, Giorgio and Rosato, Vittorio and Pintore, Marco and Delogu, Francesco and Demontis, Pierfranco and Suffritti, Giuseppe Baldovino (1997) Molecular-dynamics calculations of thermodynamic properties of metastable alloys. Physical Review. B, Vol. 55 (2), p. 837-842. eISSN 1550-235X. Article.

Demontis, Pierfranco and LeSar, Richard and Klein, Michael L. (1988) New high-pressure phases of ice. Physical Review Letters, Vol. 60 (22), p. 2284-2287. eISSN 1079-7114. Article.

Demontis, Pierfranco and Masia, Marco and Suffritti, Giuseppe Baldovino (2014) Peculiar structure of water in slightly superhydrated vermiculite clay studied by Car–Parrinello molecular dynamics simulations. The Journal of Physical Chemistry. C, Vol. 118 (15), p. 7923-7931. ISSN 1932-7447. eISSN 1932-7455. Article.

Ghosh, Mrinal K. and Ananthakrishna, Garani and Yashonath, Subramanian and Demontis, Pierfranco and Suffritti, Giuseppe Baldovino (1994) Probing potential energy surfaces in confined systems: behavior of mean-square displacement in zeolites. The Journal of Physical Chemistry, Vol. 98 (37), p. 9354-9359. eISSN 1541-5740. Article.

Demontis, Pierfranco and Suffritti, Giuseppe Baldovino and Tilocca, Antonio (1999) Recombination reactions and diffusive properties of diatomic molecules in two different microporous structures: silicalite and ZK4. The Journal of Physical Chemistry. B, Vol. 103 (38), p. 8141-8152. eISSN 1520-5207. Article.

Mura, Pasquale and Demontis, Pierfranco and Suffritti, Giuseppe Baldovino and Rosato, Vittorio and Vittori Antisari, Marco (1994) Simulation of growth of Ni-Zr interfacial amorphous regions under nonequilibrium conditions. Physical Review. B, Vol. 50 (5), p. 2850-2857. eISSN 1550-235X. Article.

Kumar Rana, Malay and Suffritti, Giuseppe Baldovino and Demontis, Pierfranco and Masia, Marco (2013) Simulation study of CO2 adsorption properties in small Zeolite Imidazolate Frameworks. Chemical Physics Letters, Vol. 580 , p. 99-102. ISSN 0009-2614. eISSN 1873-4448. Article.

Pintore, Marco and Deiana, Salvatore Andrea and Demontis, Pierfranco and Manunza, Bruno Mario Luigi and Suffritti, Giuseppe Baldovino and Gessa, Carlo Emanuele (2001) Simulations of interlayer methanol in Ca- and Na-saturated montmorillonites using molecular dynamics. Clays and Clay Minerals, Vol. 49 (3), p. 255-262. eISSN 1552-8367. Article.

Demontis, Pierfranco and Suffritti, Giuseppe Baldovino (1997) Sorbate-loading dependence of diffusion mechanism in a cubic symmetry zeolite of type ZK4: a molecular dynamics study. The Journal of Physical Chemistry. B, Vol. 101 (30), p. 5789-5793. eISSN 1520-5207. Article.

Gabrieli, Andrea and Demontis, Pierfranco and Pazzona, Federico Giovanni and Suffritti, Giuseppe Baldovino (2011) Speeding up simulation of diffusion in zeolites by a parallel synchronous kinetic Monte Carlo algorithm. Physical Review. E, Vol. 83 (5), p. 056705/1-8. eISSN 1550-2376. Article.

Demontis, Pierfranco and Gulín-González, Jorge and Suffritti, Giuseppe Baldovino and Tilocca, Antonio (2001) Statics and dynamics of ethane molecules in AlPO4-5: a molecular dynamics simulation study. Journal of the American Chemical Society, Vol. 123 (21), p. 5069-5074. eISSN 1520-5126. Article.

Demontis, Pierfranco and Suffritti, Giuseppe Baldovino (1997) Structure and dynamics of zeolites investigated by molecular dynamics. Chemical Reviews, Vol. 97 (8), p. 2845-2878. eISSN 1520-6890. Article.

Gulín-González, Jorge and Dorta Urra, Anaís and Demontis, Pierfranco and Suffritti, Giuseppe Baldovino (2009) A Study of the pressure-induced reversible amorphization of Xe containing-LTA zeolites by energy minimization technique. Microporous and Mesoporous Materials, Vol. 123 (1-3), p. 30-38. ISSN 1387-1811. 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.

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 Fenu, Luca A. and Suffritti, Giuseppe Baldovino (2005) Understanding diffusion in confined systems: methane in a ZK4 molecular sieve. A molecular dynamics simulation study. The Journal of Physical Chemistry. B, Vol. 109 (38), p. 18081-18087. eISSN 1520-5207. Article.

Demontis, Pierfranco and Masia, Marco and Suffritti, Giuseppe Baldovino (2013) Water nanoconfined in clays: the structure of Na vermiculite revisited by ab initio simulations. The Journal of Physical Chemistry. C, Vol. 117 (30), p. 15583-15592. ISSN 1932-7447. eISSN 1932-7455. Article.

This list was generated on Tue Dec 10 15:26:31 2019 CET.