Sfoglia per Autore
Remarks on the use of the apparent surface charges (ASC) methods in solvation problems: iterative versus matrix-inversion procedures and renormalization of the apparent charges.
1995-01-01 Cammi, Roberto; J., Tomasi
Analytical first derivatives of molecular surfaces with respect to nuclear coordinates.
1996-01-01 Cammi, Roberto; M., Cossi; B., Mennucci
Ab Initio study of solvated molecules: a new implementation of the Polarizable Continuum Model.
1996-01-01 M., Cossi; V., Barone; Cammi, Roberto; J., Tomasi
Analytical derivatives for molecular solutes. III. Hartree-Fock static polarizability and hyperpolarizabilities in the polarizable continuum model.
1996-01-01 Cammi, Roberto; M., Cossi; J., Tomasi
The time-dependent variational principle for non-linear Hamiltonians and its application to molecules in liquid phase.
1996-01-01 Cammi, Roberto; J., Tomasi
Energy and energy derivatives for molecular solutes. Perspective of applications to hybrid quantum and molecular mechanics methods.
1996-01-01 Cammi, Roberto; M., Cossi; B., Mennucci; C. S., Pomelli; J., Tomasi
Analytical Hartree-Fock calculation of the dynamical polarizabilities, \alpha, \beta, and \gamma of molecules in solution.
1996-01-01 Cammi, Roberto; M., Cossi; B., Mennucci; J., Tomasi
Solvent effects on the static and dynamic polarizability and hyperpolarizabilities of acetonitrile.
1997-01-01 Cammi, Roberto; M., Cossi; B., Mennucci; J., Tomasi
The Hartree-Fock calculation of the magnetic properties of molecula solutes
1998-01-01 Cammi, Roberto
Solvent and vibrational effects on molecular electric properties. Static and dynamic polarizability and hyperpolarizabilities of urea in water.
1998-01-01 B., Mennucci; Cammi, Roberto; M., Cossi; J., Tomasi
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, Roberto; B., Mennucci; J., Tomasi
An ab initio time-dependent Hartree-Fock study of solvent effects on the polarizability and second hyperpolarizability of polacetylene chains within the Polarizable Continuum Model
1998-01-01 B., Champagne; B., Mennucci; M., Cossi; Cammi, Roberto; J., Tomasi
Solvent effects on the linear and nonlinear optical properties of donor-acceptor polyenes: investigation of electronic and vibrational components in terms of structure and charge distribution changes
1998-01-01 Cammi, Roberto; B., Mennucci; J., Tomasi
Excited states and solvatochromic shifts within a nonequilibrium solvation approach: a new formulation of the Integral Equation Formalism (IEF) method, at the SCF, CI and MCSCF level.
1998-01-01 B., Mennucci; Cammi, Roberto; J., Tomasi
Nuclear magnetic shieldings in solution: Gauge invariant atomic orbital calculation using the polarizable continuum model
1999-01-01 Cammi, Roberto; Mennucci, B; Tomasi, J.
Medium effects on the properties of chemical systems: electric and magnetic rsponse of donor-acceptor systems within the polarizable continuum model
1999-01-01 Mennucci, B.; Cammi, Roberto; Tomasi, J.
Medium effects on the properties of chemical systems: An overview of recent formulations in the polarizable continuum model (PCM)
1999-01-01 Tomasi, J; Cammi, Roberto; Mennucci, B.
Second-order Moller-Plesset analytical derivatives for the polarizable continuum model using the relaxed density approach
1999-01-01 Cammi, Roberto; Mennucci, B; Tomasi, J.
Analytical free energy second derivatives with respect to nuclear coordinates: Complete formulation for electrostatic continuum solvation models
1999-01-01 Mennucci, B; Cammi, Roberto; Tomasi, J.
The linear response theory in the Polarizable Continuum Model
1999-01-01 Cammi, Roberto; B., Mennucci
Legenda icone
- file ad accesso aperto
- file disponibili sulla rete interna
- file disponibili agli utenti autorizzati
- file disponibili solo agli amministratori
- file sotto embargo
- nessun file disponibile