Roberto Cammi | Università degli Studi di Parma (Italy) (original) (raw)

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Papers by Roberto Cammi

Research paper thumbnail of Theoretical chemistry in solution. Some results and perspectives of the continuum methods and in particular of the polarizable continuum model

Journal of Molecular Structure: THEOCHEM, 1991

Research paper thumbnail of MEP: A tool for interpretation and prediction. From molecular structure to solvation effects

Theoretical and Computational Chemistry, 1996

Research paper thumbnail of Non-covalent interactions in bimolecular up to mesoscopic systems

Journal of Molecular Structure: THEOCHEM, 1990

ABSTRACT

Research paper thumbnail of Vibrational frequencies of fullerenes C60 and C70 under pressure studied with a quantum chemical model including spatial confinement effects

The journal of physical chemistry. A, Jan 10, 2014

The equilibrium geometry structural and vibrational spectroscopic properties of fullerenes C60 an... more The equilibrium geometry structural and vibrational spectroscopic properties of fullerenes C60 and C70 under high pressure have been studied with a quantum-chemical computational approach in which ab initio calculations on a single fullerene molecule have been carried out within the polarizable continuum model framework to mimic pressure effects. The adopted approach has been revealed effective to explain the geometry variations and the frequency shifts observed experimentally.

Research paper thumbnail of A density functional theory study of structural and NMR properties of SNN thiosemicarbazone ligands and their Pd(II) chlorocomplexes

Journal of Molecular Structure: THEOCHEM, 2003

Research paper thumbnail of Analytical Hartree-Fock Calculation of the Dynamical Polarizability-Alpha, Polarizability-Beta, and Polarizability-Gamma of Molecules in Solution

We present a theory for the calculation of the self-consistent-field dynamical polarizability and... more We present a theory for the calculation of the self-consistent-field dynamical polarizability and hyperpolarizabilities of molecular solutes described within the framework of the polarization continuum model. The formulation is characterized by the use of a cavity accurately modeled on the molecular shape of the solvated compound, and of a frequency dependent dielectric permittivity for the solvent. Calculations of the components of polarizability α, first and second hyperpolarizabilities β and Γ tensors of H2CO in water and in benzene are reported and discussed.

Research paper thumbnail of On the use of DFT formalism for the description of solvent effects with continuum methods

Research paper thumbnail of Condensed Phase Dynamics, Structure, and Thermodynamics: Spectroscopy, Reactions, and Relaxation-Analytical free energy second derivatives with respect to nuclear coordinates: Complete formulation

Research paper thumbnail of ARTICLES-MOLECULAR STRUCTURE, BONDING, QUANTUM CHEMISTRY, AND GENERAL THEORY-Second-Order Moller--Plesset Analytical Derivatives for the Polarizable Continuum Model Using the Relaxed Density

Research paper thumbnail of Medium effects on the molecular nonlinear optical properties: Theory and applications in the polarizable continuum model

Research paper thumbnail of MOLECULAR STRUCTURE, BONDING, QUANTUM CHEMISTRY, AND GENERAL THEORY-Fast Evaluation of Geometries and Properties of Excited Molecules in Solution: A Tamm-Dancoff Model with Application to

Research paper thumbnail of Chiara Cappelli, Benedetta Mennucci b, Jacopo Tomasi b

Research paper thumbnail of Properties of Excited States of Molecules in Solution Described with Continuum Solvation Models

The computational study of excited states of molecular systems in the condensed phase implies add... more The computational study of excited states of molecular systems in the condensed phase implies additional complications with respect to analogous studies on isolated molecules. Some of them can be faced by a computational modeling based on a continuum (i.e., implicit) description of the solvent. Among this class of methods, the polarizable continuum model (PCM) has widely been used in its basic formulation to study ground state properties of molecular solutes. The consideration of molecular properties of excited states has led to the elaboration of numerous additional features not present in the PCM basic version. Nonequilibrium effects, state-specific versus linear response quantum mechanical description, analytical gradients, and electronic coupling between solvated chromophores are reviewed in the present contribution. The presentation of some selected computational results shows the potentialities of the approach.

Research paper thumbnail of ELECTRON CORRELATION AND SOLVATION EFFECTS. 3. INFLUENCE OF THE BASIS SET AND THE CHEMICAL-COMPOSITION ON THE SOLVATION ENERGY COMPONENTS EVALUATED WITH THE QUANTUM-MECHANICAL POLARIZABLE CONTINUUM MODEL

Research paper thumbnail of 2.7 Macroscopic Nonlinear Optical Properties from Cavity Models

Research paper thumbnail of Structure and properties of molecular solutes in electronic excited states: A polarizable continuum model approach based on the time-dependent density functional theory

Research paper thumbnail of Electron correlation and solvation effects. III, Influence of the basis set and the chemical composition on the solvation energy components evaluated with the quantum mechanicam polarizable continuum model

Research paper thumbnail of Low temperature absorption spectrum of LiNiPO4

ABSTRACT The polarized absorption spectrum of LiNiPO4 crystals is investigated in the range 5000 ... more ABSTRACT The polarized absorption spectrum of LiNiPO4 crystals is investigated in the range 5000 to 25000 cm−1 at 9 K. The splitting and intensities of the bands in different polarizations are interpreted mainly in terms of a C2v perturbation of the octahedral site. The energies of the transitions are reproduced by means of a ligand field calculation, in which only a Oh → C2v site perturbation is considered, assumed as preponderant in the symmetry descent Oh → C2v → Cs.Le spectre d'absorption polarisé des cristaux de LiNiPO4 a été etudié à 9 K dans l'interval 5000 à 25000 cm−1. La separation et l'intensité des bandes dans differentes polarisations ont été interprétées en termes d'une perturbation C2v du site octahedrique. les énergies des transitions ont été reproduites par le moyen d'un calcul du champ des liantes, en tenant compt d'une plus grande contribution Oh → C2v dans le descente de symétrie Oh → C2v → Cs.

Research paper thumbnail of Molecular interactions in a homogeneous electric field: the (HF) 2 complex

Research paper thumbnail of Computational modelling of the solvent effects on molecular properties: an overview of the Polarizable Continuum Model (PCM) approach

Research paper thumbnail of Theoretical chemistry in solution. Some results and perspectives of the continuum methods and in particular of the polarizable continuum model

Journal of Molecular Structure: THEOCHEM, 1991

Research paper thumbnail of MEP: A tool for interpretation and prediction. From molecular structure to solvation effects

Theoretical and Computational Chemistry, 1996

Research paper thumbnail of Non-covalent interactions in bimolecular up to mesoscopic systems

Journal of Molecular Structure: THEOCHEM, 1990

ABSTRACT

Research paper thumbnail of Vibrational frequencies of fullerenes C60 and C70 under pressure studied with a quantum chemical model including spatial confinement effects

The journal of physical chemistry. A, Jan 10, 2014

The equilibrium geometry structural and vibrational spectroscopic properties of fullerenes C60 an... more The equilibrium geometry structural and vibrational spectroscopic properties of fullerenes C60 and C70 under high pressure have been studied with a quantum-chemical computational approach in which ab initio calculations on a single fullerene molecule have been carried out within the polarizable continuum model framework to mimic pressure effects. The adopted approach has been revealed effective to explain the geometry variations and the frequency shifts observed experimentally.

Research paper thumbnail of A density functional theory study of structural and NMR properties of SNN thiosemicarbazone ligands and their Pd(II) chlorocomplexes

Journal of Molecular Structure: THEOCHEM, 2003

Research paper thumbnail of Analytical Hartree-Fock Calculation of the Dynamical Polarizability-Alpha, Polarizability-Beta, and Polarizability-Gamma of Molecules in Solution

We present a theory for the calculation of the self-consistent-field dynamical polarizability and... more We present a theory for the calculation of the self-consistent-field dynamical polarizability and hyperpolarizabilities of molecular solutes described within the framework of the polarization continuum model. The formulation is characterized by the use of a cavity accurately modeled on the molecular shape of the solvated compound, and of a frequency dependent dielectric permittivity for the solvent. Calculations of the components of polarizability α, first and second hyperpolarizabilities β and Γ tensors of H2CO in water and in benzene are reported and discussed.

Research paper thumbnail of On the use of DFT formalism for the description of solvent effects with continuum methods

Research paper thumbnail of Condensed Phase Dynamics, Structure, and Thermodynamics: Spectroscopy, Reactions, and Relaxation-Analytical free energy second derivatives with respect to nuclear coordinates: Complete formulation

Research paper thumbnail of ARTICLES-MOLECULAR STRUCTURE, BONDING, QUANTUM CHEMISTRY, AND GENERAL THEORY-Second-Order Moller--Plesset Analytical Derivatives for the Polarizable Continuum Model Using the Relaxed Density

Research paper thumbnail of Medium effects on the molecular nonlinear optical properties: Theory and applications in the polarizable continuum model

Research paper thumbnail of MOLECULAR STRUCTURE, BONDING, QUANTUM CHEMISTRY, AND GENERAL THEORY-Fast Evaluation of Geometries and Properties of Excited Molecules in Solution: A Tamm-Dancoff Model with Application to

Research paper thumbnail of Chiara Cappelli, Benedetta Mennucci b, Jacopo Tomasi b

Research paper thumbnail of Properties of Excited States of Molecules in Solution Described with Continuum Solvation Models

The computational study of excited states of molecular systems in the condensed phase implies add... more The computational study of excited states of molecular systems in the condensed phase implies additional complications with respect to analogous studies on isolated molecules. Some of them can be faced by a computational modeling based on a continuum (i.e., implicit) description of the solvent. Among this class of methods, the polarizable continuum model (PCM) has widely been used in its basic formulation to study ground state properties of molecular solutes. The consideration of molecular properties of excited states has led to the elaboration of numerous additional features not present in the PCM basic version. Nonequilibrium effects, state-specific versus linear response quantum mechanical description, analytical gradients, and electronic coupling between solvated chromophores are reviewed in the present contribution. The presentation of some selected computational results shows the potentialities of the approach.

Research paper thumbnail of ELECTRON CORRELATION AND SOLVATION EFFECTS. 3. INFLUENCE OF THE BASIS SET AND THE CHEMICAL-COMPOSITION ON THE SOLVATION ENERGY COMPONENTS EVALUATED WITH THE QUANTUM-MECHANICAL POLARIZABLE CONTINUUM MODEL

Research paper thumbnail of 2.7 Macroscopic Nonlinear Optical Properties from Cavity Models

Research paper thumbnail of Structure and properties of molecular solutes in electronic excited states: A polarizable continuum model approach based on the time-dependent density functional theory

Research paper thumbnail of Electron correlation and solvation effects. III, Influence of the basis set and the chemical composition on the solvation energy components evaluated with the quantum mechanicam polarizable continuum model

Research paper thumbnail of Low temperature absorption spectrum of LiNiPO4

ABSTRACT The polarized absorption spectrum of LiNiPO4 crystals is investigated in the range 5000 ... more ABSTRACT The polarized absorption spectrum of LiNiPO4 crystals is investigated in the range 5000 to 25000 cm−1 at 9 K. The splitting and intensities of the bands in different polarizations are interpreted mainly in terms of a C2v perturbation of the octahedral site. The energies of the transitions are reproduced by means of a ligand field calculation, in which only a Oh → C2v site perturbation is considered, assumed as preponderant in the symmetry descent Oh → C2v → Cs.Le spectre d'absorption polarisé des cristaux de LiNiPO4 a été etudié à 9 K dans l'interval 5000 à 25000 cm−1. La separation et l'intensité des bandes dans differentes polarisations ont été interprétées en termes d'une perturbation C2v du site octahedrique. les énergies des transitions ont été reproduites par le moyen d'un calcul du champ des liantes, en tenant compt d'une plus grande contribution Oh → C2v dans le descente de symétrie Oh → C2v → Cs.

Research paper thumbnail of Molecular interactions in a homogeneous electric field: the (HF) 2 complex

Research paper thumbnail of Computational modelling of the solvent effects on molecular properties: an overview of the Polarizable Continuum Model (PCM) approach

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