Sfoglia per Autore
Evaluation of the dispersion contribution to the solvation energy. Computational model in the continuum approximation
1989-01-01 Floris, FRANCA MARIA; Tomasi, Iacopo
A computational ab initio model for the evaluation of thermodynamic functions for solvent transfer processes
1990-01-01 R., Bonaccorsi; Floris, FRANCA MARIA; Tomasi, Iacopo
Theoretical determination of the Gibbs energy of solution and transfer between immiscible solvents, with comments on the dynamics of phase transfer
1990-01-01 R., Bonaccorsi; Floris, FRANCA MARIA; P., Palla; Tomasi, Iacopo
Dispersion and repulsion contributions to the solvation energy: refinements to a simple computational model in the continuum approximation
1991-01-01 Floris, FRANCA MARIA; J., Tomasi; J. L., PASCUAL AHUIR
Ab initio effective pair potentials for simulations of the liquid state, based on the polarizable continuum model of the solvent
1992-01-01 Floris, FRANCA MARIA; Persico, Maurizio; Tani, Alessandro; Tomasi, Iacopo
ABINITIO EFFECTIVE PAIR POTENTIALS FOR SIMULATIONS OF THE LIQUID-STATE, BASED ON THE POLARIZABLE CONTINUUM MODEL OF THE SOLVENT
1992-01-01 Floris, FRANCA MARIA; Persico, Maurizio; Tani, Alessandro; Tomasi, J.
Evaluation of dispersion-repulsion contributions to the solvation energy. Calibration of the uniform approximation with the aiad of RISM calculations
1993-01-01 Floris, FRANCA MARIA; Tani, Alessandro; Tomasi, Iacopo
Hydration shell structure of the calcium ion from simulations with ab initio effective pair potentials.
1994-01-01 Floris, FRANCA MARIA; Persico, Maurizio; Tani, Alessandro; Tomasi, Iacopo
FREE-ENERGIES AND STRUCTURES OF HYDRATED CATIONS, BASED ON EFFECTIVE PAIR POTENTIALS
1995-01-01 Floris, FRANCA MARIA; Persico, Maurizio; Tani, Alessandro; Tomasi, Iacopo
Free energy and entropy for inserting cavities in water: Comparison of Monte Carlo simulation and scaled particle theory results
1997-01-01 Floris, FRANCA MARIA; Selmi, M; Tani, Alessandro; Tomasi, Iacopo
A MCSCF study of the SN2 Menshutkin reaction in Aqueous Solution within the Polarizable Continuum Model
1998-01-01 Amovilli, C.; Mennucci, Benedetta; Floris, F. M.
Degenerate lithium-hydrogen exchange reactions: an alternative mechanism for metalation of CH4 in gas phase and in THF solution
1998-01-01 Coitino, E. L.; Tomasi, Iacopo; Floris, FRANCA MARIA; Ciuffarin, E.
MCSCF study of the S(N)2 Menshutkin reaction in aqueous solution within the polarizable continuum model
1998-01-01 Amovilli, Claudio; Mennucci, Benedetta; Floris, FRANCA MARIA
Theoretical Modeling of the Symmetric (C2v) Electrophilic Attachment of Chlorine to Ethylene in Aqueous Solution
1999-01-01 Amovilli, Claudio; Floris, FRANCA MARIA; Mennucci, Benedetta
Interaction potentials for small molecules
1999-01-01 Floris, FRANCA MARIA; Tani, Alessandro
MCSCF Study of Chemical Reactions in Solution within the Polarizable Continuum Model and VB Analysis of the Reaction Mechanism
2000-01-01 Amovilli, Claudio; Floris, FRANCA MARIA; Mennucci, Benedetta
A study of aqueous solutions of lanthanide ions by molecular dynamics simulation with ab initio effective pair potentials
2001-01-01 Floris, F. M.; Tani, Alessandro
A study of aqueous solutions of lanthanide ions by molecular dynamics simulation with effective pair potentials
2001-01-01 Floris, FRANCA MARIA; Tani, Alessandro
Theoretical study of the proton transfer between water and [FeH(C0)4]- in aqueous solution and relevance to the water gas shift reaction catalyzed by iron penta-carbonyl in the condensed phase
2001-01-01 Amovilli, Claudio; Floris, FRANCA MARIA; M., Sola; Tomasi, Iacopo
Preferential solvation of Ca(2+) in aqueous solutions containing ammonia: A Molecular dynamics study
2002-01-01 Floris, FRANCA MARIA; Martinez, J. M.; Tomasi, Iacopo
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