DEMONTIS, Pierfranco

DEMONTIS, Pierfranco  

SCIENZE CHIMICHE, FISICHE, MATEMATICHE E NATURALI  

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Risultati 1 - 20 di 211 (tempo di esecuzione: 0.022 secondi).
Titolo Data di pubblicazione Autore(i) File
A classical Molecular Dynamics study of recombination reactions in a microporous solid 1-gen-1998 Delogu, F.; Demontis, P.; Suffritti, Giuseppe Baldovino; Tilocca, A:
A coarse-grained method based on the analysis of short MD trajectories for the simulation of non-markovian dinamics of sorbates in microporous materials 1-gen-2014 Pintus, Alberto Maria; Gabrieli, A.; Pazzona, F. G.; Demontis, P.; Suffritti, Giuseppe Baldovino
A comment on the flexibility of framework in molecular dynamics simulations of zeolites 1-gen-2009 Demontis, Pierfranco; Suffritti, Giuseppe Baldovino
A comparative molecular dynamics study of diffusion of n-decane and 3-methyl pentane in Y zeolite 1-gen-2009 PAZZONA F., G; BORAH B., J; Demontis, Pierfranco; Suffritti, Giuseppe Baldovino; Yashonath, S.
A method for correcting empirical potentials. Application to water molecule 1-gen-1985 Demontis, P.; Fois, E. S.; Gamba, A.; Suffritti, Giuseppe Baldovino
A molecular dynamics study of diffusion of methane in partially dealuminated zeolite Na A 1-gen-1997 Demontis, P.; Suffritti, Giuseppe Baldovino
A Molecular Dynamics study on diffusion of methane in silicalite at four different temperatures 1-gen-1991 Demontis, P.; Suffritti, Giuseppe Baldovino
A potential for molecular dynamics simulations of structural and dynamical properties of hydrate silicates 1-gen-1991 Demontis, P.; Suffritti, Giuseppe Baldovino; Gamba, A.; Fois, E. S.; Morosi, G.
A study of the pressure-induced reversible amorphization of Xe containing-LTA zeolites by energy minimization technique 1-gen-2009 GULIN GONZALEZ, J; DORTA URRA, A; Demontis, Pierfranco; Suffritti, Giuseppe Baldovino
A theoretical investigation of the role of the solvent on the structure of the intermediates in solvolytic reactions. Part 4. Methanediazonium ion and Methyl Fluoride in Hydrofluoric acid 1-gen-1982 Demontis, P.; Fois, E. S.; Gamba, A.; Manunza, B.; Suffritti, Giuseppe Baldovino; Simonetta, M.
A theoretical investigation on the energy and the structure of ion-molecule pairs in polar solvents. Part 2. Methanediazonium in water 1-gen-1981 Demontis, P.; Ercoli, R.; Gamba, A.; Suffritti, Giuseppe Baldovino; Simonetta, M.
A theoretical investigations on the role of solvent in solvolytic reactions. Part 5. Fluoromethane in Methane 1-gen-1983 Demontis, P.; Gamba, A.; Suffritti, Giuseppe Baldovino; Simonetta, M.
A theoretical study of the solvent effect on dissociation reactions. The role of the first solvation shell 1-gen-1983 Demontis, P.; Fois, E. S.; Gamba, A.; Manunza, B.; Suffritti, Giuseppe Baldovino
About the influence of lattice vibrations on the diffusion of methane in cation-free LTA zeolite 1-gen-1998 Fritzsche, F.; Wolfsberg, M.; Haberlandt, R.; Demontis, P.; Suffritti, Giuseppe Baldovino; Tilocca, A.
An ab initio O2--H2O potential for Monte Carlo and Molecular Dynamics calculations 1-gen-1987 Fois, E. S.; Gamba, A.; Morosi, G.; Demontis, P.; Suffritti, Giuseppe Baldovino
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 1-gen-1995 Demontis, P.; Suffritti, Giuseppe Baldovino; Bordiga, S.; Buzzoni, R.
An effective harmonic potential for aluminophosphate molecular sieves: application to AlPO4-5 1-gen-2001 Demontis, Pierfranco; J., GULIN GONZAEZ; Suffritti, Giuseppe Baldovino; A., Tilocca; C., DE LAS POZAS
An implemented potential of non-rigid water molecules for Molecular Dynamics simulations 1-gen-1986 Demontis, P.; Suffritti, Giuseppe Baldovino; Fois, E. S.; Gamba, A.
An intermolecular potential function for the N2-H2O system from ab initio MO calculations 1-gen-1982 Demontis, P.; Gamba, A.; Manunza, Bruno Mario Luigi; Suffritti, Giuseppe Baldovino
Analytical potentials from ab initio SCF interaction energies: problems, methods and results 1-gen-1990 Demontis, P.; Petrongolo, C.; Suffritti, Giuseppe Baldovino