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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.
Theoretical study of the solvation of Nitrogen. Two different approaches 1-gen-1981 Demontis, P.; Ercoli, R.; Fois, E. S.; Gamba, A.; 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.
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
Molecular Dynamics study of the interlayer water in phyllosilicates 1-gen-1983 Demontis, P.; Fois, E. S.; Gamba, A.; Manunza, B.; Suffritti, Giuseppe Baldovino
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
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.
New high-pressure phases of ice 1-gen-1988 Lesar, Richard; Klein, Michael L.; Demontis, Pierfranco
Molecular Dynamics studies on Zeolites. III. Dehydrated Zeolite A 1-gen-1988 Demontis, P.; Suffritti, Giuseppe Baldovino; Quartieri, S.; Fois, E. S.; Gamba, A.
High-density structures and phase transition in an ionic model of H2O ice 1-gen-1989 Demontis, Pierfranco; Klein, Michael L.; Lesar, Richard
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
Mostrati risultati da 1 a 20 di 213
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