R. Bonaccorsi

发表

Ab initio evaluation of absorption and emission transitions for molecular solutes, including separate consideration of orientational and inductive solvent effects

R. Bonaccorsi, R. Cimiraglia, J. Tomasi, 1983 .

Theoretical study of reaction mechanisms for the ketonization of vinyl alcohol in gas phase and aqueous solution

R. Bonaccorsi, J. Tomasi, J. Bertrán, 1987 .

On the free energy changes of a solution in light absorption or emission processes

R. Bonaccorsi, R. Cimiraglia, J. Tomasi, 1983 .

SCF Minimal Basis Set Calculations and Exclusive Orbitals for CN−, HCN, N3−, HN3, NCO−, and HNCO

R. Bonaccorsi, J. Tomasi, E. Scrocco, 1968 .

Configuration-interaction calculations for the ground state of OF2, NO2−, CN−: Canonical orbitals and exclusive orbitals

R. Bonaccorsi, J. Tomasi, E. Scrocco, 1969 .

Double‐ζ LCAO SCF MO Calculations for NO2 and OF2

R. Bonaccorsi, J. Tomasi, E. Scrocco, 1968 .

The influence of the basis set on the evaluation of conformational energies for small organic solutes in aqueous solutions

C. Ghio, G. Alagona, R. Bonaccorsi, 1986 .

The Effect of Intramolecular Interactions on the Transferability Properties of Localized Descriptions of Chemical Groups

C. Ghio, R. Bonaccorsi, J. Tomasi, 1980 .

A preliminary report on a quantum-mechanical model for the energetics of a solute at the surface separating two immiscible liquid phases

R. Bonaccorsi, J. Tomasi, E. A. Ojalvo, 1989 .

The mechanism of carbonyl reduction by LiBH4: An ab initio investigation

R. Bonaccorsi, J. Tomasi, P. Palla, 1982 .

“Ab Initio” Calculation of the Quadrupole Coupling Constant of 14N in HCN, FCN, ClCN, HC2CN, CN−, OCN−, SCN− and the Examination of the Townes–Dailey Interpretation in Terms of Exclusive Orbitals

R. Bonaccorsi, J. Tomasi, E. Scrocco, 1969 .

SCF wavefunction for the ground state of CN− and the change of the correlation energy in some simple protonation processes

R. Bonaccorsi, J. Tomasi, E. Scrocco, 1969 .

Electrostatic interaction of a solute with a continuum. Improved description of the cavity and of the surface cavity bound charge distribution.

Jacopo Tomasi, Estanislao Silla, R. Bonaccorsi, 1987 .

The electrostatic molecular potential for imidazole, pyrazole, oxazole and isoxazole

Jacopo Tomasi, R. Bonaccorsi, J. Tomasi, 1972 .

Nonempirical study of the structure and stability of beryllium, magnesium, and calcium borohydrides

R. Bonaccorsi, J. Tomasi, O. P. Charkin, 1991 .

A representation of the polarization term in the interaction energy between a molecule and a point-like charge

R. Bonaccorsi, J. Tomasi, E. Scrocco, 1976 .

Theoretical investigations on the solvation process

Jacopo Tomasi, Carlo Petrongolo, R. Bonaccorsi, 1971 .

N- versus O-proton affinities of the amide group: Ab initio electrostatic molecular potentials

R. Bonaccorsi, J. Tomasi, E. Scrocco, 1972 .

Molecular SCF Calculations for the Ground State of Some Three‐Membered Ring Molecules: (CH2)3, (CH2)2NH, (CH2)2NH2+, (CH2)2O, (CH2)2S, (CH)2CH2, and N2CH2

Jacopo Tomasi, R. Bonaccorsi, J. Tomasi, 1970 .

Conformational energy of glycine in aqueous solutions and relative stability of the zwitterionic and neutral forms. An ab initio study

R. Bonaccorsi, J. Tomasi, P. Palla, 1984 .

On a semiclassical interpretation of inter‐ and intramolecular interactions

C. Ghio, R. Bonaccorsi, J. Tomasi, 1984 .

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

Jacopo Tomasi, Roberto Cammi, R. Bonaccorsi, 1991 .

The Extramolecular Electrostatic Potential. An Indicator of the Chemical Reactivity

R. Bonaccorsi, J. Tomasi, R. Cammi, 1991 .

The molecular electrostatic potentials for the nucleic acid bases: Adenine, thymine, and cytosine

Jacopo Tomasi, Alberte Pullman, R. Bonaccorsi, 1972 .

An approximate expression of the electrostatic molecular potential in terms of completely transferable group contributions

R. Bonaccorsi, J. Tomasi, E. Scrocco, 1977 .

The Electrostatic Potential of the First Singlet and Triplet Excited States of Thymine

R. Bonaccorsi, J. Tomasi, E. Scrocco, 1974 .

The mechanism of carbonyl reduction by LiBH4: An ab initio investigation with inclusion of solvent effects

R. Bonaccorsi, R. Cimiraglia, J. Tomasi, 1983 .

On the use of a MO polarized basis for the analysis of the interaction energy in molecular interactions: Application to amine complexes

R. Bonaccorsi, R. Cimiraglia, J. Tomasi, 1983 .

Semiclassical models in theoretical chemistry. Some results and future prospects

C. Ghio, G. Alagona, R. Bonaccorsi, 1986 .

Counterpoise corrections to the interaction energy components in bimolecular complexes

Jacopo Tomasi, Roberto Cammi, R. Bonaccorsi, 1985 .

The properties of the metal complex hydrides

R. Bonaccorsi, J. Tomasi, E. Scrocco, 1979 .

Electron correlation and solvation effects

R. Bonaccorsi, J. Tomasi, R. Cammi, 1991 .

Counterpoise corrections to the components of bimolecular energy interactions: An examination of three methods of decomposition

R. Bonaccorsi, J. Tomasi, R. Cammi, 1986 .

An approximate expression of the electrostatic molecular potential for benzenic compounds

R. Bonaccorsi, J. Tomasi, A. Agresti, 1979 .

Semiclassical Interpretation of Intramolecular Interactions

C. Ghio, G. Alagona, R. Bonaccorsi, 1991 .

Non-covalent interactions in bimolecular up to mesoscopic systems

C. Ghio, G. Alagona, R. Bonaccorsi, 1990 .

Towards a unified view of the description of internal and external fields acting on chemical functional groups

C. Ghio, G. Alagona, R. Bonaccorsi, 1988 .

Structure and tautomerism of maleic hydrazide

R. Bonaccorsi, R. Cimiraglia, J. Tomasi, 1991 .

Introduction of solvent effects in the electrostatic recognition of biological receptors

Jacopo Tomasi, Milan Hodošček, R. Bonaccorsi, 1988 .

On the ab initio geometry optimization of molecular solutes

R. Bonaccorsi, J. Tomasi, R. Cammi, 1991 .

Multipole expansions of the electrostatic molecular potential

R. Bonaccorsi, R. Cimiraglia, J. Tomasi, 1974 .

Structural deformations of the DNA double helix in the first stages of DNA transcription studied with a simple model

R. Bonaccorsi, J. Tomasi, E. Scrocco, 1986 .

Molecular SCF calculations for the ground state of some three-membered ring molecules: Cis and trans diaziridine, oxaziridine and the corresponding imminium ions

R. Bonaccorsi, J. Tomasi, E. Scrocco, 1971 .

Theoretical determination of the gibbs energy of solution and transfer between immiscible solvents, with comments on the dynamics of phase transfer

Jacopo Tomasi, Franca Maria Floris, R. Bonaccorsi, 1990 .

Influence of a liquid-liquid phase boundary on the energetics of a molecular solute

R. Bonaccorsi, J. Tomasi, E. A. Ojalvo, 1990 .

The effect of the solvent in electronic transitions: some recent developments in the continuum model

R. Bonaccorsi, R. Cimiraglia, J. Tomasi, 1984 .

Simple theoretical models for biochemical systems, with applications to DNA

R. Bonaccorsi, J. Tomasi, E. Scrocco, 1985, Journal of Biosciences.

Group contributions to the electrostatic molecular potential

Jacopo Tomasi, R. Bonaccorsi, J. Tomasi, 1976 .

A computational ab-initio model for the evaluation of thermodynamic functions for solvent transfer processes.

Jacopo Tomasi, Franca Maria Floris, R. Bonaccorsi, 1990 .