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1

Graphical description on the solute surface of the solvation energy and solvent transfer energy

Giuliano Alagona, Rosanna Bonaccorsi, Caterina Ghio, Jacopo Tomasi

Journal:

Journal of Molecular Graphics

Year:

1989

Language:

english

File:

PDF, 206 KB

english, 1989

2

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

Rosanna Bonaccorsi, Eolo Scrocco, Jacopo Tomasi

Journal:

Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta)

Year:

1971

Language:

english

File:

PDF, 544 KB

english, 1971

3

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

Jacopo Tomasi, Rosanna Bonaccorsi, Roberto Cammi, Francisco J.Olivares del Valle

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1991

Language:

english

File:

PDF, 1.71 MB

english, 1991

4

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

Bonaccorsi, Rosanna

Journal:

The Journal of Chemical Physics

Year:

1968

Language:

english

File:

PDF, 816 KB

english, 1968

5

Double-ζ LCAO SCF MO Calculations for NO2 and OF2

Bonaccorsi, Rosanna

Journal:

The Journal of Chemical Physics

Year:

1968

Language:

english

File:

PDF, 446 KB

english, 1968

6

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

Bonaccorsi, Rosanna., Charkin, Oleg P., Tomasi, Jacopo.

Journal:

Inorganic Chemistry

Year:

1991

Language:

english

File:

PDF, 699 KB

english, 1991

7

ChemInform Abstract: MO-SCF-BERECHNUNGEN DES GRUNDZUSTANDS EINIGER 3-GLIEDRIGER RINGMOLEKUELE, CIS- UND TRANS-DIAZIRIDIN, OXAZIRIDIN UND ENTSPRECHENDE IMMINIUM-IONEN

BONACCORSI, ROSANNA, SCROCCO, EOLO, TOMASI, JACOPO

Journal:

Chemischer Informationsdienst. Organische Chemie

Year:

1971

File:

PDF, 101 KB

1971

8

Introduction of solvent effects in the electrostatic recognition of biological receptors

Rosanna Bonaccorsi, Milan Hodošček, Jacopo Tomasi

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1988

Language:

english

File:

PDF, 920 KB

english, 1988

9

Semiclassical models in theoretical chemistry. Some results and future prospects

Giuliano Alagona, Rosanna Bonaccorsi, Caterina Ghio, Jacopo Tomasi

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1986

Language:

english

File:

PDF, 2.05 MB

english, 1986

10

ChemInform Abstract: MOLEKUEL-SCF-BERECHNUNGEN FUER DEN GRUNDZUSTAND VON DREIGLIEDRIGEN RINGMOLEKUELEN, (CH2)3, (CH2)2NH, (CH2)2NH2(+), (CH2)2O, (CH2)2S, (CH)2CH2 UND N2CH2

BONACCORSI, ROSANNA, SCROCCO, EOLO, TOMASI, JACOPO

Journal:

Chemischer Informationsdienst. Organische Chemie

Year:

1970

File:

PDF, 163 KB

1970

11

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

Rosanna Bonaccorsi, Franca Floris, Jacopo Tomasi

Journal:

Journal of Molecular Liquids

Year:

1990

Language:

english

File:

PDF, 659 KB

english, 1990

12

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

Rosanna Bonaccorsi, Eolo Scrocco, Jacopo Tomasi

Journal:

Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta)

Year:

1976

Language:

english

File:

PDF, 521 KB

english, 1976

13

Simvastatin, transdermal patch, and oral estrogen-progestogen preparation in early-postmenopausal hypercholesterolemic women: A randomized, placebo-controlled clinical trial

Giovanni B. Vigna, Paola Doneg[agrave], Rosanna Zanca, Angela Barban, Angelina Passaro, Francesco Pansini, Gloria Bonaccorsi, Gioacchino Mollica, Renato Fellin

Journal:

Year:

2002

Language:

english

File:

PDF, 127 KB

english, 2002

14

On the ab initio geometry optimization of molecular solutes

Rosanna Bonaccorsi, Roberto Cammi, Jacopo Tomasi

Journal:

Journal of Computational Chemistry

Year:

1991

Language:

english

File:

PDF, 917 KB

english, 1991

15

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

Rosanna Bonaccorsi, Evaristo Ojalvo, Paolo Palla, Jacopo Tomasi

Journal:

Chemical Physics

Year:

1990

Language:

english

File:

PDF, 724 KB

english, 1990

16

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

Rosanna Bonaccorsi, Roberto Cammi, Jacopo Tomasi

Journal:

International Journal of Quantum Chemistry

Year:

1986

Language:

english

File:

PDF, 271 KB

english, 1986

17

Theoretical investigations on the solvation process

Rosanna Bonaccorsi, Carlo Petrongolo, Eolo Scrocco, Jacopo Tomasi

Journal:

Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta)

Year:

1971

Language:

english

File:

PDF, 572 KB

english, 1971

18

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

Bonaccorsi, Rosanna, Scrocco, Eolo, Tomasi, Jacopo

Journal:

Journal of the American Chemical Society

Year:

1977

Language:

english

File:

PDF, 985 KB

english, 1977

19

Structure and Thermal E-Z Isomerization of Substituted 4-Phenylimino-5-pyrazolones and Hexafluoroacetone Anils.

Hofmann, Hans-Jörg, Asano, Tsutomu, Cimiraglia, Renzo, Bonaccorsi, Rosanna

Journal:

Bulletin of the Chemical Society of Japan

Year:

1993

File:

PDF, 736 KB

1993

20

Theoretical description of the conformation and the tautomerism of progabide

Hans-Jörg Hofmann, Renzo Cimiraglia, Rosanna Bonaccorsi, Klaus Unverferth, Jacopo Tomasi

Journal:

European Journal of Medicinal Chemistry

Year:

1990

Language:

english

File:

PDF, 530 KB

english, 1990

21

Multipole expansions of the electrostatic molecular potential

Rosanna Bonaccorsi, Renzo Cimiraglia, Eolo Scrocco, Jacopo Tomasi

Journal:

Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta)

Year:

1974

Language:

english

File:

PDF, 334 KB

english, 1974

22

On a semiclassical interpretation of inter- and intramolecular interactions

Rosanna Bonaccorsi, Caterina Ghio, Jacopo Tomasi

Journal:

International Journal of Quantum Chemistry

Year:

1984

Language:

english

File:

PDF, 2.43 MB

english, 1984

23

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

Alagona, Giuliano, Bonaccorsi, Rosanna, Ghio, Caterina, Montagnani, R., Tomasi, J.

Journal:

Pure & Applied Chemistry

Year:

1988

Language:

english

File:

PDF, 1000 KB

english, 1988

24

Ab initio calculations relevant to the mechanism of chemical carcinogenesis by N-nitrosamines. VIII. Effects of hydration on various reactions involved in the formation and metabolism of N-nitrosamines

Rosanna Bonaccorsi, Jocopo Tomasi, Christopher A. Reynolds, C. Thomson

Journal:

Journal of Computational Chemistry

Year:

1988

Language:

english

File:

PDF, 427 KB

english, 1988

25

Quantum Chemical Calculations on the Enolimine-Ketoenamine Tautomerism

Hans-Jörg Hofmann, Renzo Cimiraglia, Jacopo Tomasi, Rosanna Bonaccorsi

Journal:

Zeitschrift für Chemie

Year:

1990

Language:

english

File:

PDF, 297 KB

english, 1990

26

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

Rosanna Bonaccorsi, Carlo Petrongolo, Eolo Scrocco, Jacopo Tomasi

Journal:

Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta)

Year:

1969

Language:

english

File:

PDF, 606 KB

english, 1969

27

Electron correlation and solvation effects: Part 3. Influence of the basis set and the chemical composition on the solvation energy components evaluated with the quantum mechanical polarizable continuum model

Francisco J.Olivares Del Valle, Rosanna Bonaccorsi, Roberto Cammi, Jacopo Tomasi

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1991

Language:

english

File:

PDF, 1.02 MB

english, 1991

28

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

Bonaccorsi, Rosanna

Journal:

The Journal of Chemical Physics

Year:

1970

Language:

english

File:

PDF, 1.11 MB

english, 1970

29

“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

Bonaccorsi, Rosanna

Journal:

The Journal of Chemical Physics

Year:

1969

Language:

english

File:

PDF, 832 KB

english, 1969

30

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

Oscar N. Ventura, Agustí Lledós, Rosanna Bonaccorsi, Juan Bertrán, Jacopo Tomasi

Journal:

Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta)

Year:

1987

Language:

english

File:

PDF, 1.03 MB

english, 1987

31

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

Rosanna Bonaccorsi, Carlo Petrongolo, Eolo Scrocco, Jacopo Tomasi

Journal:

Chemical Physics Letters

Year:

1969

Language:

english

File:

PDF, 228 KB

english, 1969

32

Structure and tautomerism of maleic hydrazide

Hans-Jörg Hofmann, Renzo Cimiraglia, Jacopo Tomasi, Rosanna Bonaccorsi

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1991

Language:

english

File:

PDF, 415 KB

english, 1991

33

An approximate expression of the electrostatic molecular potential for benzenic compounds

Alessandro Agresti, Rosanna Bonaccorsi, Jacopo Tomasi

Journal:

Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta)

Year:

1979

Language:

english

File:

PDF, 325 KB

english, 1979

34

Group contributions to the electrostatic molecular potential

Bonaccorsi, Rosanna, Scrocco, Eolo, Tomasi, Jacopo

Journal:

Journal of the American Chemical Society

Year:

1976

Language:

english

File:

PDF, 737 KB

english, 1976

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