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1

Energy and energy derivatives for molecular solutes: Perspectives of application to hybrid quantum and molecular methods

Roberto Cammi, Maurizio Cossi, Benedetta Mennucci, Christian Silvio Pomelli, Jacopo Tomasi

Journal:

International Journal of Quantum Chemistry

Year:

1996

Language:

english

File:

PDF, 1.18 MB

english, 1996

2

A theoretical model of solvation in continuum anisotropic dielectrics

Mennucci, Benedetta, Cossi, Maurizio, Tomasi, Jacopo

Journal:

The Journal of Chemical Physics

Year:

1995

Language:

english

File:

PDF, 495 KB

english, 1995

3

Geometry optimization of molecular structures in solution by the polarizable continuum model

Barone, Vincenzo, Cossi, Maurizio, Tomasi, Jacopo

Journal:

Journal of Computational Chemistry

Year:

1998

Language:

english

File:

PDF, 253 KB

english, 1998

4

Dispersion and repulsion contributions to the solvation free energy: Comparison of quantum mechanical and classical approaches in the polarizable continuum model

Carles Curutchet, Modesto Orozco, F. Javier Luque, Benedetta Mennucci, Jacopo Tomasi

Journal:

Journal of Computational Chemistry

Year:

2006

Language:

english

File:

PDF, 262 KB

english, 2006

5

The mechanism of addition to a CN triple bond. An ab initio study of the first stages of the Stephen, Gatterman and Houben-Hoesch reactions

Giuliano Alagona, Jacopo Tomasi

Journal:

Journal of Molecular Structure

Year:

1982

Language:

english

File:

PDF, 1.26 MB

english, 1982

6

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

7

On the scientific autonomy of molecular graphics

Journal:

Journal of Molecular Graphics

Year:

1991

Language:

english

File:

PDF, 308 KB

english, 1991

8

Selected features of the polarizable continuum model for the representation of solvation

Journal:

Wiley Interdisciplinary Reviews: Computational Molecular Science

Year:

2011

Language:

english

File:

PDF, 225 KB

english, 2011

9

Molecular Interactions in Solution: An Overview of Methods Based on Continuous Distributions of the Solvent

Tomasi, Jacopo, Persico, Maurizio

Journal:

Chemical Reviews

Year:

1994

Language:

english

File:

PDF, 9.92 MB

english, 1994

10

A new definition of cavities for the computation of solvation free energies by the polarizable continuum model

Barone, Vincenzo, Cossi, Maurizio, Tomasi, Jacopo

Journal:

The Journal of Chemical Physics

Year:

1997

Language:

english

File:

PDF, 1.00 MB

english, 1997

11

The mechanism of addition to a CN triple bond. An ab initio study of the first stages of the stephen, gatterman and Houben—Hoesch reactions

Giuliano Alagona, Jacopo Tomasi

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1983

Language:

english

File:

PDF, 1.20 MB

english, 1983

12

Tuning of NMR and EPR parameters by vibrational averaging and environmental effects: an integrated computational approach

Egidi, Franco, Bloino, Julien, Cappelli, Chiara, Barone, Vincenzo, Tomasi, Jacopo

Journal:

Molecular Physics

Year:

2013

Language:

english

File:

PDF, 598 KB

english, 2013

13

Aspects of Electrophilic Bromination of Alkenes in Solution. Theoretical Calculation of Atomic Charges in Bromonium Ions

Cossi, Maurizio, Persico, Maurizio, Tomasi, Jacopo

Journal:

Journal of the American Chemical Society

Year:

1994

Language:

english

File:

PDF, 697 KB

english, 1994

14

On the Calculation of Infrared Intensities in Solution within the Polarizable Continuum Model

Cammi, Roberto, Cappelli, Chiara, Corni, Stefano, Tomasi, Jacopo

Journal:

Journal of Physical Chemistry A

Year:

2002

File:

PDF, 9 KB

2002

15

Extracellular Recording Systems: A GlialâSilicon Nanowire Electrode Junction Enabling Differentiation and Noninvasive Recording of Slow Oscillations from Primary Astrocytes (Adv. Biosys. 4/2020)

Saracino, Emanuela, Maiolo, Luca, Polese, Davide, Semprini, M., BorracheroâConejo, Ana Isabel, Gasparetto, Jacopo, Murtagh, Stefano, Sola, Margherita, Tomasi, Lorenzo, Valle, Francesco, Pazzini, Luc

Journal:

Advanced Biosystems

Year:

2020

File:

PDF, 6.27 MB

2020

16

Correction of cavity-induced errors in polarization charges of continuum solvation models

Cossi, Maurizio, Mennucci, Benedetta, Pitarch, Jesus, Tomasi, Jacopo

Journal:

Journal of Computational Chemistry

Year:

1998

Language:

english

File:

PDF, 277 KB

english, 1998

17

DefPol: New procedure to build molecular surfaces and its use in continuum solvation methods

Pomelli, Christian S., Tomasi, Jacopo

Journal:

Journal of Computational Chemistry

Year:

1998

Language:

english

File:

PDF, 360 KB

english, 1998

18

Effective generation of molecular cavities in polarizable continuum model by DefPol procedure

Pomelli, Christian Silvio, Tomasi, Jacopo, Cossi, Maurizio, Barone, Vincenzo

Journal:

Journal of Computational Chemistry

Year:

1999

Language:

english

File:

PDF, 358 KB

english, 1999

19

Toward an effective and reliable representation of solvent effects in the study of biochemical systems

Nadia Rega, Maurizio Cossi, Vincenzo Barone, Christian Silvio Pomelli, Jacopo Tomasi

Journal:

International Journal of Quantum Chemistry

Year:

1999

Language:

english

File:

PDF, 231 KB

english, 1999

20

Medium effects on the properties of chemical systems: An overview of recent formulations in the polarizable continuum model (PCM)

Jacopo Tomasi, Roberto Cammi, Benedetta Mennucci

Journal:

International Journal of Quantum Chemistry

Year:

1999

Language:

english

File:

PDF, 272 KB

english, 1999

21

Interactions in Solvents and Solutions. Solvents and Solutions as Assemblies of Interacting Molecules

Jacopo Tomasi, Benedetta Mennucci, Chiara Cappelli

Journal:

Year:

2003

File:

PDF, 49 KB

2003

22

Quantum Mechanical Continuum Solvation Models

Jacopo Tomasi, Benedetta Menucci, Roberto Cammi

Journal:

Year:

2005

File:

PDF, 8 KB

2005

23

Modeling solvent effects on chiroptical properties

Benedetta Mennucci, Chiara Cappelli, Roberto Cammi, Jacopo Tomasi

Journal:

Year:

2011

Language:

english

File:

PDF, 606 KB

english, 2011

24

New developments in the symmetry-adapted algorithm of the Polarizable Continuum Model

Luca Frediani, Roberto Cammi, Christian S. Pomelli, Jacopo Tomasi, Kenneth Ruud

Journal:

Journal of Computational Chemistry

Year:

2004

Language:

english

File:

PDF, 129 KB

english, 2004

25

A Symmetry adapted tessellation of the GEPOL surface: applications to molecular properties in solution

Christian Silvio Pomelli, Jacopo Tomasi, Roberto Cammi

Journal:

Journal of Computational Chemistry

Year:

2001

Language:

english

File:

PDF, 233 KB

english, 2001

26

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

27

On the evaluation of the solvent polarization apparent charges in the polarizable continuum model: A new formulation

Elena L. Coitiño, Jacopo Tomasi, Roberto Cammi

Journal:

Journal of Computational Chemistry

Year:

1995

Language:

english

File:

PDF, 831 KB

english, 1995

28

The protonation of organic molecules: electrostatic versus SCF CNDO calculations for three-membered ring molecules

Carlo Petrongolo, Jacopo Tomasi

Journal:

Chemical Physics Letters

Year:

1973

Language:

english

File:

PDF, 448 KB

english, 1973

29

Torsional barriers and the electronic spectrum of nitrosomethane

Renzo Cimiraglia, Maurizio Persico, Jacopo Tomasi

Journal:

Chemical Physics Letters

Year:

1979

Language:

english

File:

PDF, 206 KB

english, 1979

30

Towards a comprehensive theory of lyoluminescence in alkali halide crystals: Some results and some perspectives for future research

Yuris R. Dzelme, Jacopo Tomasi

Journal:

Chemical Physics Letters

Year:

1982

Language:

english

File:

PDF, 367 KB

english, 1982

31

Ab initio effective pair potentials for simulations of the liquid state, based on the polarizable continuum model of the solvent

Franca Floris, Maurizio Persico, Alessandro Tani, Jacopo Tomasi

Journal:

Chemical Physics Letters

Year:

1992

Language:

english

File:

PDF, 634 KB

english, 1992

32

Hydration shell structure of the calcium ion from simulations with ab initio effective pair potentials

Franca Maria Floris, Maurizio Persico, Alessandro Tani, Jacopo Tomasi

Journal:

Chemical Physics Letters

Year:

1994

Language:

english

File:

PDF, 562 KB

english, 1994

33

Solute—solvent electrostatic interactions with non-homogeneous radial dielectric functions

Maurizio Cossi, Benedetta Mennucci, Jacopo Tomasi

Journal:

Chemical Physics Letters

Year:

1994

Language:

english

File:

PDF, 438 KB

english, 1994

34

The implementation of density functional theory within the polarizable continuum model for solvation

Alessandro Fortunelli, Jacopo Tomasi

Journal:

Chemical Physics Letters

Year:

1994

Language:

english

File:

PDF, 544 KB

english, 1994

35

Ab initio study of solvated molecules: a new implementation of the polarizable continuum model

Maurizio Cossi, Vincenzo Barone, Roberto Cammi, Jacopo Tomasi

Journal:

Chemical Physics Letters

Year:

1996

Language:

english

File:

PDF, 621 KB

english, 1996

36

A preliminary ab initio investigation of the fate of the oxirane cation after vertical ionization of the oxirane molecule

Renzo Cimiraglia, Stanislav Miertuš, Jacopo Tomasi

Journal:

Journal of Molecular Structure

Year:

1980

Language:

english

File:

PDF, 683 KB

english, 1980

37

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

38

A simple solvent model for electron transfer reactions.

Maurizio Cossi, Maurizio Persico, Jacopo Tomasi

Journal:

Journal of Molecular Liquids

Year:

1994

Language:

english

File:

PDF, 808 KB

english, 1994

39

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

40

The cis—trans thermal and photochemical interconversion mechanism in the dimide N-oxide. A comparison of the results obtainable with different ab initio calculation techniques

Renzo Cimiraglia, Maurizio Persico, Jacopo Tomasi

Journal:

Chemical Physics

Year:

1977

Language:

english

File:

PDF, 797 KB

english, 1977

41

On the direct calculation of the time evolution of excited molecular states in the presence of nonadiabatic interactions

Renzo Cimiraglia, Maurizio Persico, Jacopo Tomasi

Journal:

Chemical Physics

Year:

1978

Language:

english

File:

PDF, 779 KB

english, 1978

42

The theoretical study of predissociation in diatomics. the case of the O2 B' 3Σ−u state

Renzo Cimiraglia, Maurizio Persico, Jacopo Tomasi

Journal:

Chemical Physics

Year:

1979

Language:

english

File:

PDF, 528 KB

english, 1979

43

The evaluation of nonadiabatic matrix elements. A comparison of different approximations applied to LiH X—A 1Σ+

Renzo Cimiraglia, Maurizio Persico, Jacopo Tomasi

Journal:

Chemical Physics

Year:

1980

Language:

english

File:

PDF, 517 KB

english, 1980

44

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

45

Free energies and structures of hydrated cations, based on effective pair potentials

Franca Floris, Maurizio Persico, Alessandro Tani, Jacopo Tomasi

Journal:

Chemical Physics

Year:

1995

Language:

english

File:

PDF, 1.01 MB

english, 1995

46

Solvation response in water: a study based on molecular dynamics simulations and quantum mechanical calculations

Francesca Ingrosso, Alessandro Tani, Jacopo Tomasi

Journal:

Journal of Molecular Liquids

Year:

2005

Language:

english

File:

PDF, 356 KB

english, 2005

47

Towards the elaboration of a QM method to describe molecular solutes under the effect of a very high pressure

Roberto Cammi, Vincenzo Verdolino, Benedetta Mennucci, Jacopo Tomasi

Journal:

Chemical Physics

Year:

2008

Language:

english

File:

PDF, 315 KB

english, 2008

48

The Cotton–Mouton effect of gaseous N2, CO, CO2, N2O, OCS and CS2: a density functional approach to high-order mixed electric and magnetic properties

Chiara Cappelli, Benedetta Mennucci, Jacopo Tomasi, Roberto Cammi, Antonio Rizzo

Journal:

Chemical Physics Letters

Year:

2001

Language:

english

File:

PDF, 90 KB

english, 2001

49

On the effect of Pauli repulsion and dispersion on static molecular polarizabilities and hyperpolarizabilities in solution

Benedetta Mennucci, Claudio Amovilli, Jacopo Tomasi

Journal:

Chemical Physics Letters

Year:

1998

Language:

english

File:

PDF, 65 KB

english, 1998

50

Ab initio study of ionic solutions by a polarizable continuum dielectric model

Maurizio Cossi, Vincenzo Barone, Benedetta Mennucci, Jacopo Tomasi

Journal:

Chemical Physics Letters

Year:

1998

Language:

english

File:

PDF, 161 KB

english, 1998

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