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
MEP: a Tool for Interpretation and Prediction. From Molecular Structure to Solvation Effects
1996-01-01 J., Tomasi; Mennucci, Benedetta; R., Cammi
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.
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
Cavitation and Electrostatic Free Energy for Molecular Solutes in Liquid Crystals
1996-01-01 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
Quantum mechanical models for reactions in solution
1997-01-01 Tomasi, Iacopo; Mennucci, Benedetta; R., Cammi; M., Cossi
Solvent Effects on Static and Dynamic Polarizability and Hyperpolarizabilities of Acetonitrile
1997-01-01 Cammi, R; Cossi, M; 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
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
Continuum Solvation Models. A New Approach to the Problem of Solute's Distribution and Cavity Boundaries
1997-01-01 Mennucci, Benedetta; Tomasi, Iacopo
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
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
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
New Applications of Integral Equation Methods for Solvation Continuum Models: Ionic Solutions and Liquid Crystals
1998-01-01 E., Cances; Mennucci, Benedetta
Solvent Effects upon the Polarizability and Second Hyperpolarizability of Polyacetylene Chains: an Ab Initio Time-dependent Hartree-Fock Evaluation within the Polarizable Continuum Model
1998-01-01 B., Champagne; Mennucci, Benedetta; M., Cossi; R., Cammi; J., Tomasi
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
ecent Advances in the Description of Solvent Effects with the Polarizable Continuum Model
1998-01-01 C., Amovilli; V., Barone; R., Cammi; E., Cancs; M., Cossi; Mennucci, Benedetta; Pomelli, CHRISTIAN SILVIO; J., Tomasi
The Correction of Cavity Induced Errors in the Polarization Charges of Continuum Solvation Models
1998-01-01 M., Cossi; Mennucci, Benedetta; J., Pitarch; J., Tomasi
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