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Mostrati risultati da 21 a 40 di 228
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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
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 method for correcting empirical potentials. Application to water molecule 1-gen-1985 Demontis, P.; Fois, E. S.; Gamba, A.; Suffritti, Giuseppe Baldovino
Molecular Dynamics studies on Zeolites. I. Water in Natrolite 1-gen-1986 Demontis, P.; Suffritti, Giuseppe Baldovino; Alberti, Alberto; Quartieri, S.; Fois, E. S.; Gamba, A.
Monte Carlo studies of aqueous solution of nitrogen using different potential energy surfaces 1-gen-1986 Fois, E. S.; Gamba, A.; Morosi, G.; Demontis, P.; Suffritti, Giuseppe Baldovino
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.
Molecular Dynamics studies on Zeolites. II. A simple model for silicates applied to anhydrous Natrolite 1-gen-1987 Demontis, P.; Suffritti, Giuseppe Baldovino; Quartieri, S.; Fois, E. S.; Gamba, 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
Theoretical studies on zeolites 1-gen-1987 Gamba, A.; Suffritti, Giuseppe Baldovino
Molecular Dynamics simulation of hydrate silicates. A test on Natrolite 1-gen-1987 Demontis, P.; Suffritti, Giuseppe Baldovino; Quartieri, S.; Fois, E. S.; Gamba, A.
Molecular Dynamics studies on Zeolites. III. Dehydrated Zeolite A 1-gen-1988 Demontis, P.; Suffritti, Giuseppe Baldovino; Quartieri, S.; Fois, E. S.; Gamba, A.
The structure of liquid water: simulations vs. experiment 1-gen-1990 Fois, E. S.; Gamba, A.; Morosi, G.; Ponti, A.; Demontis, P.; Suffritti, Giuseppe Baldovino
Molecular Dynamics studies on Zeolites. 4. Diffusion of methane in silicalite 1-gen-1990 Demontis, P.; Suffritti, Giuseppe Baldovino; Fois, E. S.; Quartieri, S.
Analytical potentials from ab initio SCF interaction energies: problems, methods and results 1-gen-1990 Demontis, P.; Petrongolo, C.; 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.
Molecular Dynamics studies on Zeolites. 5. A discussion about the Structural Changes of Silicalite 1-gen-1991 Demontis, P.; Suffritti, Giuseppe Baldovino; Quartieri, S.; Fois, E. S.; Gamba, A.
Molecular Dynamics study of diffusion of methane in silicalite molecular sieve at high dilution 1-gen-1992 Demontis, P.; Suffritti, Giuseppe Baldovino; Mura, P.
Molecular Dynamics studies on Zeolites. 6. Temperature dependence of diffusion of methane in silicalite 1-gen-1992 Demontis, P.; Suffritti, Giuseppe Baldovino; Fois, E. S.; Quartieri, S.
Molecular Dynamics studies in Zeolites 1-gen-1992 Demontis, P.; Suffritti, Giuseppe Baldovino
Mostrati risultati da 21 a 40 di 228
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