Sfoglia per Autore
Solute-Solvent Electrostatic Interactions with Non-Homogeneous Radial Dielectric Functions
1994-01-01 M., Cossi; Mennucci, Benedetta; J., Tomasi
A Theoretical Model of Solvation in Contin- uum Anisotropic Dielectrics
1995-01-01 Mennucci, Benedetta; M., Cossi; J., Tomasi
Analytical First Derivatives of Molecular Surfaces with respect to Nuclear Coordinates
1996-01-01 M., Cossi; Mennucci, Benedetta; R., Cammi
Analytical Hartree-Fock Calculation of Dynamical Polarizabilities alpha, beta and gamma of Molecules in Solutions,
1996-01-01 R., Cammi; M., Cossi; Mennucci, Benedetta; J., Tomasi
Energy and energy derivatives for molecular solutes: Perspectives of application to hybrid quantum and molecular methods RID E-4986-2010
1996-01-01 Cammi, R; Cossi, M; Mennucci, Benedetta; Pomelli, CHRISTIAN SILVIO; Tomasi, J.
Cavitation and Electrostatic Free Energy for Molecular Solutes in Liquid Crystals
1996-01-01 Mennucci, Benedetta; M., Cossi; J., Tomasi
MEP: a Tool for Interpretation and Prediction. From Molecular Structure to Solvation Effects
1996-01-01 J., Tomasi; Mennucci, Benedetta; R., Cammi
Self Consistent Field Calculation of Pauli Repulsion and Dispersion Contributions to the Solvation Free Energy in the Polarizable Continuum Model
1997-01-01 Amovilli, Claudio; Mennucci, Benedetta
Continuum Solvation Models. A New Approach to the Problem of Solute's Distribution and Cavity Boundaries
1997-01-01 Mennucci, Benedetta; Tomasi, Iacopo
Evaluation of Solvent Eects in Isotropic and Anisotropic Dielectrics, and in Ionic Solutions with a Unified Integral Equation Method: Theoretical Bases, Computational Implementation and Numerical Applications
1997-01-01 Mennucci, Benedetta; E., Cances; J., Tomasi
Solvent Effects on Static and Dynamic Polarizability and Hyperpolarizabilities of Acetonitrile
1997-01-01 Cammi, R; Cossi, M; Mennucci, Benedetta; Tomasi, Iacopo
A New Integral Equation Formalism for the Polarizable Continuum Model: Theoretical Background and Applications to Isotropic and Anisotropic Dielectrics,
1997-01-01 E., Cances; Mennucci, Benedetta; Tomasi, Iacopo
Quantum mechanical models for reactions in solution
1997-01-01 Tomasi, Iacopo; Mennucci, Benedetta; R., Cammi; M., Cossi
On the calculation of local field factors for microscopic static hyperpolarizabilities of molecules in solution with the aid of quantum mechanical methods
1998-01-01 Cammi, R; Mennucci, Benedetta; Tomasi, Iacopo
On the Effect of Pauli Repulsion and Dispersion on Static Molecular Polarizabilities and Hyperpolarizabilities in Solution
1998-01-01 Mennucci, Benedetta; Amovilli, Claudio; Tomasi, Iacopo
Analytical Derivatives for Geometry Optimization in Solvation Continuum Models I: Theory
1998-01-01 E., Cances; Mennucci, Benedetta
Excited States and Solvatochromic Shifts within a Nonequilibrium Solvation Approach: a New Formulation of the Integral Equation Method (IEF) at the SCF, CI and MCSCF level
1998-01-01 Mennucci, Benedetta; R., Cammi; Tomasi, Iacopo
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
Solvent and vibrational effects on molecular electric properties. Static and dynamic molecular polarizabilities and hyperpolarizabilities in solution
1998-01-01 Mennucci, Benedetta; Cammi, R; Cossi, R; 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.
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