Publications
G. Filippini, C. M. Gramaccioli, M. Simonetta, G. B. Suffritti, "Lattice-dynamical calculations on some rigid organic molecules", The Journal of Chemical Physics, 59, 5088 (1973)
G. Filippini, C. M. Gramaccioli, M. Simonetta, G. B. Suffritti, "Thermodynamic functions for crystals of 'rigid' hydrocarbons molecules: a derivation via the Born - Von Karman procedure", Chemical Physics, 8, 136 (1975)
E. S. Fois, A. Gamba, G. B. Suffritti, M. Simonetta, I. Szele, H. Zollinger, "Ab initio and semiempirical study of the energy and geometry of ion-molecule pairs. 5. Vinyldiazonium cation in vacuo and in solution", Journal of Physical Chemistry, 86, 3722 (1982)
E. S. Fois, A. Gamba, G. Morosi, P. Demontis, and G. B. Suffritti, "Monte Carlo studies of aqueous solution of nitrogen using different potential energy surfaces", Molecular Physics, 58, 65, (1986).
P. Demontis, G. B. Suffritti, E. S. Fois, and A. Gamba, "An implemented potential of non-rigid water molecules for Molecular Dynamics simulations", Chemical Physics Letters, 127, 456, (1986)
P. Demontis, G. B. Suffritti, A. Alberti, S. Quartieri, E. S. Fois, and A. Gamba, "Molecular Dynamics studies on Zeolites. I. Water in Natrolite", Gazzetta Chimica Italiana, 116, 459, (1986)
G. B. Suffritti, A. Gamba "Theoretical studies on zeolites", Internatonal Reviews in Physical Chemistry, 6, 299 (1987)
P. Demontis, G. B. Suffritti, E. S. Fois, and S. Quartieri, "Molecular Dynamics studies on Zeolites. 6. Temperature dependence of diffusion of methane in silicalite", Journal of Physical Chemistry, 96, 1482 (1992)
P. Demontis and G. B. Suffritti, "Molecular Dynamics studies in Zeolites", in 'Modelling of Structure and Reactivity in Zeolites', ed. by C.R.A. Catlow , Academic Press, London (1992)
P. Demontis, G. B. Suffritti, S. Bordiga and R. Buzzoni, "An atom pair potential for molecular dynamics simulations of structural and dynamical properties of aluminosilicates. A test on silicalite and anhydrous zeolites Na-A and Ca-A and a comparison with new experimental data", Journal of the Chemical Society Faraday Transactions, 91, 525 (1995)
P. Demontis, G. B. Suffritti and A. Tilocca, "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, 105, 5586 (1996)
P. Demontis and G. B. Suffritti, " Molecular Dynamics investigation of sorption of methane in dealuminated A-type zeolites" , The Journal of Physical Chemistry B, 101, 5789 (1997)
P. Demontis, G. B. Suffritti , "Structure and Dynamics of Zeolites Investigated by Molecular Dynamics", Chemical Reviews, 97, 2845-2878 (1997)
F. Delogu, P. Demontis, G. B. Suffritti, A. Tilocca, "A classical Molecular Dynamics study of recombination reactions in a microporous solid", The Journal of Chemical Physics, 109, 2865 (1998)
S. Fritzsche, M. Wolfsberg, R. Haberlandt, P. Demontis, G. B. Suffritti, A. Tilocca, "About the influence of lattice vibrations on the diffusion of methane in a cation-free LTA zeolite", Chemical Physics Letters, 296, 253 (1998)
J. Kärger, P. Demontis, G. B. Suffritti, A. Tilocca, "'Two-step' model of molecular diffusion in silicalite", The Journal of Chemical Physics, 110, 1163-1172 (1999)
P. Demontis, G. B. Suffritti, A. Tilocca, "Recombination reactions and diffusive properties of diatomic molecules in two different microporous structures; silicalite and ZK4", The Journal of Physical Chemistry, B, 103, 8141-8152 (1999).
P. Demontis, G. B. Suffritti, A. Tilocca, "Molecular Dynamics simulation of an activated transfer reaction in zeolites", The Journal of Chemical Physics, 111, 5529-5543 (1999)
P. Demontis, J. Kärger, G. B. Suffritti, A. Tilocca, "Application of the two-step model to the diffusion of linear diatomic and triatomic molecules in silicalite", Chemical Physics Physical Chemistry, 2, 1455-1463 (2000)
P. Cicu, P. Demontis, S. Spanu, G. B. Suffritti and A. Tilocca, "Electric field dependent empirical potentials for molecules and crystals. A first application to flexible water molecule adsorbed in zeolites", The Journal of Chemical Physics 112, 8267-8278 (2000)
P. Demontis, G. B. Suffritti, A. Tilocca, "Two- and N-step correlated models for the analysis of MD trajectories of linear molecules in silicalite", The Journal of Chemical Physics, 113, 7588-7592 (2000)
P. Demontis, J. Gulín González, G. B. Suffritti, A. Tilocca and C. de las Pozas "An effective harmonic potential for aluminophosphate molecular sieves. Application to AlPO4-5", Micrporous and Mesoporous Materials, 42, 103-111 (2001).
P. Demontis, S. Spanu, G. B. Suffritti, " Application of the Wolf method for the evaluation of Coulombic interactions to complex condensed matter systems: aluminosilicates and water. ", The Journal of Chemical Physics, 112, 8267-8278 (2001)
M. Pintore, S. Deiana, P. Demontis, B. Manunza, G. B. Suffritti, C. Gessa, "Molecular Dynamics simulation of interlayer methanol in 2:1 clay", Clays and Clay Minerals, 49, 255-262 (2001)
P. Demontis, J. Gulín González, G. B. Suffritti and A. Tilocca "Statics and dynamics of Ethane molecules in AlPO4-5: a molecular dynamics simulation study", Journal of American Chemical Society, 123, 5069-5074 (2001)
P. Demontis, J. Gulín González, G. B. Suffritti and A. Tilocca, "Computer simulations of ethane molecules sorbed in an aluminophosphate molecular sieve", Studies in Surface Science and Catalysis, 140, edited by A. Gamba, C. Colella and S. Coluccia, Elsevier (2001), Amsterdam, pag. 221-227
P. Demontis, G. Stara and G.B. Suffritti, "Molecular dynamics simulations of water confined in zeolites", Studies in Surface Science and Catalysis, 142, edited by A. Aiello, G. Giordano and F. Testa, Elsevier (2002), Amsterdam, pagg. 1931-1938
G.B. Suffritti, P. Demontis and G. Ciccotti, " Comment on "Does lattice vibration drive diffusion in zeolites?"[ J. Chem. Phys. 114, 3776 (2001)] ", The Journal of Chemical Physics, 118, 3439 (2003)
P. Demontis, G. Stara and G.B. Suffritti, "The behavior of water in the hydrophobic zeolite silicalite at different temperatures. A molecular dynamics study", Journal of Physical Chemistry B, 107, 4426-4436 (2003)
P. Kr. Ghorai, S. Yashonath, P. Demontis and G. B. Suffritti, "Dependence of self-diffusivity on the bond length of homonuclear a diatomic molecule in Na Y zeolite", Journal of American Chemical Society, 125, 7116-7123 (2003)
J. Gulín González and G. B. Suffritti, "Amorphization of calcined LTA zeolites at high pressure: a computational study" Micrporous and Mesoporous Materials, 69, 127-134 (2004)
P. Demontis, G. Stara and G.B. Suffritti, " Dynamical behavior of one-dimensional water molecule chains in zeolites: nanosecond time-scale molecular dynamics simulations of bikitaite", The Journal of Chemical Physics, 120, 9233-9244 (2004)(published also on: Virtual Journal of Biological Physics Research, 1 May 2004, http://www.vjbio.org)
P. Demontis, Gulín González, G. Stara and G.B. Suffritti " Hydrogen-Bonded Water Helices in High Pressure Hydrated Phase of Natrolite Evidenced by Molecular Dynamics Simulation", Studies in surface Science and Catalysis, 155, edited by A. Gamba, C. Colella and S. Coluccia, Elsevier (2005), Amsterdam, pp. 199-211.
P. Demontis, L. Fenu and G.B. Suffritti, "Understanding diffusion in confined systems: methane in ZK4 molecular sieve. A molecular dynamics simulation study", Journal of Physical Chemistry B, 109, 18081-18087 (2005)
P. Demontis, G. Stara and G.B. Suffritti, "Molecular dynamics simulation of anomalous diffusion of one-dimensional water molecule chains in Li-ABW zeolite", Micrporous and Mesoporous Materials, 86, 166-175 (2005) Available online 29 August 2005
P. Demontis, J. Gulín-González and G. B. Suffritti "Molecular Dynamics Simulation Study of Superhydrated Perdeuterated Natrolite" Journal of Physical Chemistry B, 110, 7513-7518 (2006)
P. Demontis, F. G. Pazzona and G.B. Suffritti, "A Lattice-Gas Cellular Automaton to Model Diffusion in Restricted Geometries" Journal of Physical Chemistry B, 110, 13554-13559 (2006)
P. Demontis and G. B. Suffritti, "Fractional diffusion interpretation of simulated single-file systems in microporous materials" Physical Review E, 74,.051112-1 - 051112-13 (2006) Available online 15 November 2006, DOI: 10.1103/PhysRevE.74.051112
P. Demontis, F. G. Pazzona and G.B. Suffritti, "Diffusion in Tight Confinement: a Lattice-Gas Cellular Automaton Approach. I. Structural Equilibrium Properties" Journal of Chemical Physics, 126, 194709 (2007) (13 pages)
P. Demontis, F. G. Pazzona and G.B. Suffritti, "Diffusion in Tight Confinement: a Lattice-Gas Cellular Automaton Approach. II. Transport Properties" Journal of Chemical Physics, 126, 194710 (2007) (8 pages)
P. Demontis, J. Gulín González, H. Jobic, M. Masia, G.Sale and G. B. Suffritti "Dynamical Properties of Confined Water Nanoclusters: Simulation Study of Hydrated Zeolite NaA" ACS NANO, 2, 1603-1614 (2008)
S. Yashonath, P. Demontis and G. B. Suffritti "Comment on ``High-accuracy estimation of `slow' molecular diffusion rates in zeolite nanopores, based on free energy calculations at ultrahigh temperature''", Journal of Physical Chemistry C 112, 10730-10731 (2008)
P. Demontis, F. G. Pazzona and G.B. Suffritti, "Introducing a Cellular Automaton as an Empirical Model to Study Static and Dynamical Properties of Molecules Adsorbed in Zeolites", Journal of Physical Chemistry B 112, 12444-12452 (2008)
P. Demontis, F. G. Pazzona and G.B. Suffritti, "Modelling Diffusion in Zeolites with Cellular Automata ", Studies in Surface Science and Catalysis, 174A, edited by A. Gédéon, M. Massiani and F. Babonneau, Elsevier (2008), Amsterdam, pag. 701-704
G.B. Suffritti, P. Demontis, J. Gulín González and Roberto Sale " Ca-Na cation exchange in zeolite A: A microscopic approach using molecular dynamics simulations", Il Nuovo Cimento B, 123, 1553-1565 (2008)
P. Demontis, F. G. Pazzona and G.B. Suffritti, "Effective Interactions in Multisite Cells for Adsorption in Microporous Materials" Journal of Chemical Physics, 130, 164701 (2009) (10 pages).
J. Gulín González, P. Demontis, A. Dorta-Urra and G.B. Suffritti "The pressure-induced reversible amorphization of LTA zeolites. A study via energy minimization technique" Micrporous and Mesoporous Materials, 123, 30-38 (2009)
P. Demontis, M. A. Gonzalez, H. Jobic and G. B. Suffritti "The Diffusion of Water in Zeolites Na X and Y Studied by Quasi-Elastic Neutron Scattering and Computer Simulation", Journal of Physical Chemistry C, 113, 12373-12379 (2009)
P. Demontis and G.B. Suffritti "A comment on the flexibility of framework in molecular dynamics simulations of zeolites", Microporous and Mesoporous Materials, 125, 160-168 (2009).
F. G. Pazzona, B. J. Borah, P. Demontis, G. B. Suffritti and S. Yashonath "A comparative mlecular dynalics study of diffusion of n-decane and 3-methyl pentane in Y zeolite", Journal of Chemical Science, 121, 921-927 (2009)
P. Demontis, F. G. Pazzona and G.B. Suffritti, "From Thermodynamic Cell Models to Partitioning Cellular
Automata for Diffusion in Zeolites. I. Structure of the Algorithm", Jornal of Chmical Physics, 131, 230703 (2009) (15 pages)
P. Demontis, F.G. Pazzona and G.B. Suffritti, "From Thermodynamic Cell Models to Partitioning Cellular Automata for Diffusion in Zeolites. II. Static and Dynamic Properties", Jornal of Chmical Physics, 131, 230704 (2009) (11 pages)
P. Demontis, J. Gulín González, M. Masia and G. B. Suffritti "The behaviour of water confined in zeolites: molecular dynamics simulations versus experiments". J. Phys. Condens. Matter, 22, 284106 (2010) (13 pages)
P. Demontis, J. Gulín González, H. Jobic and G. B. Suffritti "Diffusion of water in zeolites Na A and NaCa A: a molecular dynamics simulation” Journal of Physical Chemistry C, 114, 18612-18621 (2010)
A. Gabrieli, P. Demontis, F. G. Pazzona and G.B. Suffritti, "Speeding up simulation of diffusion in zeolites by a parallel synchronous kinetic Monte Carlo”, Physical Review E, 83, 056705 (2011).
F. Pazzona, A Gabrieli, A. M. Pintus, P. Demontis and G. B. Suffritti, “The Central Cell Model: a mesoscopic hopping model for the study of the displacement autocorrelation function”, The Journal of Chemical Physics, 134, 184109 (2011).
S. R. Varanasi, P. Kumar, M. Masia, P. Demontis, G. B. Suffritti and S. Yashonath, “A molecular dynamics study and molecular level explanation of pressure dependence of ionic conductivity of potassium chloride in water”, Phys. Chem. Chem. Phys, 13,. 10877 - 10884
M. Rana, F. Pazzona, P. Demontis, G. B. Suffritti, M. Masia, “Estimation of Partial Charges in small Zeolite Imidazolate Frameworks from Density Functional Theory Calculations." Journal of Chemical Theory and Computation, 7, 1575-1582 (2011)
