Cossi, Maurizio : rechercher sur Z-Library

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

Année:

2000

Langue:

english

Fichier:

PDF, 448 KB

english, 2000

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

Journal:

International Journal of Quantum Chemistry

Année:

1996

Langue:

english

Fichier:

PDF, 1.18 MB

english, 1996

Quantum Calculation of Molecular Energies and Energy Gradients in Solution by a Conductor Solvent Model

Barone, Vincenzo, Cossi, Maurizio

Journal:

Journal of Physical Chemistry A

Année:

1998

Langue:

english

Fichier:

PDF, 110 KB

english, 1998

A theoretical model of solvation in continuum anisotropic dielectrics

Mennucci, Benedetta, Cossi, Maurizio, Tomasi, Jacopo

Journal:

Barone, Vincenzo, Cossi, Maurizio, Tomasi, Jacopo

Année:

1995

Langue:

english

Fichier:

PDF, 495 KB

english, 1995

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

Journal:

Barone, Vincenzo, Cossi, Maurizio, Tomasi, Jacopo

Année:

1998

Langue:

english

Fichier:

PDF, 253 KB

english, 1998

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

Journal:

Computational Materials Science

Année:

1997

Langue:

english

Fichier:

PDF, 1.00 MB

english, 1997

MOLCAS: a program package for computational chemistry

Gunnar Karlström, Roland Lindh, Per-Åke Malmqvist, Björn O Roos, Ulf Ryde, Valera Veryazov, Per-Olof Widmark, Maurizio Cossi, Bernd Schimmelpfennig, Pavel Neogrady, Luis Seijo

Journal:

Année:

2003

Langue:

english

Fichier:

PDF, 337 KB

english, 2003

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

Année:

1994

Langue:

english

Fichier:

PDF, 697 KB

english, 1994

Ab initio modeling of 2D layered organohalide lead perovskites

Fraccarollo, Alberto, Cantatore, Valentina, Boschetto, Gabriele, Marchese, Leonardo, Cossi, Maurizio

Journal:

Fraccarollo, Alberto, Canti, Lorenzo, Marchese, Leonardo, Cossi, Maurizio

Année:

2016

Langue:

english

Fichier:

PDF, 4.67 MB

english, 2016

First principles study of 2D layered organohalide tin perovskites

Journal:

Cossi, Maurizio, Mennucci, Benedetta, Cammi, Roberto

Année:

2017

Langue:

english

Fichier:

PDF, 8.97 MB

english, 2017

Analytical first derivatives of molecular surfaces with respect to nuclear coordinates

Journal:

Adamo, Carlo, Cossi, Maurizio, Barone, Vincenzo

Année:

1996

Langue:

english

Fichier:

PDF, 964 KB

english, 1996

Catalytic and bulk solvent effects on proton transfer: Formamide as a case study

Journal:

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

Année:

1997

Langue:

english

Fichier:

PDF, 178 KB

english, 1997

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

Journal:

Rega, Nadia, Cossi, Maurizio, Barone, Vincenzo

Année:

1998

Langue:

english

Fichier:

PDF, 277 KB

english, 1998

Improving performance of polarizable continuum model for study of large molecules in solution

Journal:

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

Année:

1999

Langue:

english

Fichier:

PDF, 275 KB

english, 1999

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

Journal:

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

Année:

1999

Langue:

english

Fichier:

PDF, 358 KB

english, 1999

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

Journal:

International Journal of Quantum Chemistry

Année:

1999

Langue:

english

Fichier:

PDF, 231 KB

english, 1999

A Chemical Strategy for the Relaxivity Enhancement of GdIII Chelates Anchored on Mesoporous Silica Nanoparticles

Dr. Fabio Carniato, Dr. Lorenzo Tei, Prof. Maurizio Cossi, Prof. Leonardo Marchese, Prof. Mauro Botta

Journal:

Chemistry - A European Journal

Année:

2010

Langue:

english

Fichier:

PDF, 628 KB

english, 2010

Energies, structures, and electronic properties of molecules in solution with the C-PCM solvation model

Maurizio Cossi, Nadia Rega, Giovanni Scalmani, Vincenzo Barone

Journal:

Caterina Benzi, Maurizio Cossi, Roberto Improta, Vincenzo Barone

Année:

2003

Langue:

english

Fichier:

PDF, 199 KB

english, 2003

Building cavities in a fluid of spherical or rod-like particles: A contribution to the solvation free energy in isotropic and anisotropic polarizable continuum model

Journal:

Maurizio Cossi, Benedetta Mennucci, Jacopo Tomasi

Année:

2005

Langue:

english

Fichier:

PDF, 137 KB

english, 2005

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

Journal:

Maurizio Cossi, Vincenzo Barone, Roberto Cammi, Jacopo Tomasi

Année:

1994

Langue:

english

Fichier:

PDF, 438 KB

english, 1994

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

Journal:

Maurizio Cossi, Maurizio Persico, Jacopo Tomasi

Année:

1996

Langue:

english

Fichier:

PDF, 621 KB

english, 1996

A simple solvent model for electron transfer reactions.

Journal:

Journal of Molecular Liquids

Année:

1994

Langue:

english

Fichier:

PDF, 808 KB

english, 1994

Continuum solvation model for infinite periodic systems

Maurizio Cossi

Journal:

Julien Pilmé, Vincenzo Busico, Maurizio Cossi, Giovanni Talarico

Année:

2004

Langue:

english

Fichier:

PDF, 393 KB

english, 2004

A possible 2,1 → 3,1 isomerization mechanism in zirconocene-catalyzed propene polymerization: An application of the density functional theory and combined ONIOM approach

Journal:

Journal of Organometallic Chemistry

Année:

2007

Langue:

english

Fichier:

PDF, 519 KB

english, 2007

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

Maurizio Cossi, Vincenzo Barone, Benedetta Mennucci, Jacopo Tomasi

Journal:

Nadia Rega, Maurizio Cossi, Vincenzo Barone

Année:

1998

Langue:

english

Fichier:

PDF, 161 KB

english, 1998

Towards linear scaling in continuum solvent models.: A new iterative procedure for energies and geometry optimizations

Journal:

Maurizio Cossi, Carlo Adamo, Vincenzo Barone

Année:

1998

Langue:

english

Fichier:

PDF, 138 KB

english, 1998

Solvent effects on an SN2 reaction profile

Journal:

Carlo Adamo, Maurizio Cossi, Giovanni Scalmani, Vincenzo Barone

Année:

1998

Langue:

english

Fichier:

PDF, 476 KB

english, 1998

Accurate static polarizabilities by density functional theory: assessment of the PBE0 model

Journal:

Roberto Cammi, Maurizio Cossi, Benedetta Mennucci, Jacopo Tomasi

Année:

1999

Langue:

english

Fichier:

PDF, 76 KB

english, 1999

Solvent effects on static and dynamic polarizability and hyperpolarizabilities of acetonitrile

Journal:

Journal of Molecular Structure

Année:

1997

Langue:

english

Fichier:

PDF, 841 KB

english, 1997

An ab initio time-dependent Hartree–Fock study of solvent effects on the polarizability and second hyperpolarizability of polyacetylene chains within the polarizable continuum model

Benoı̂t Champagne, Benedetta Mennucci, Maurizio Cossi, Roberto Cammi, Jacopo Tomasi

Journal:

Chemical Physics

Année:

1998

Langue:

english

Fichier:

PDF, 219 KB

english, 1998

Analytical expressions of the free energy derivatives for molecules in solution. Application to the geometry optimization

Maurizio Cossi, Jacopo Tomasi, Roberto Cammi

Journal:

International Journal of Quantum Chemistry

Année:

1995

Langue:

english

Fichier:

PDF, 501 KB

english, 1995

Charge transfer and curve crossings in the [BeH2O]2+system

Maurizio Cossi, Maurizio Persico

Journal:

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

Année:

1991

Langue:

english

Fichier:

PDF, 717 KB

english, 1991

Theoretical modeling of the benzoic acid adsorption on the GaAs (001)-β2(2

Maria Francesca Iozzi, Maurizio Cossi

Journal:

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

Année:

2007

Langue:

english

Fichier:

PDF, 575 KB

english, 2007

DFT simulation of Mg/Al hydrotalcite with different intercalated anions: Periodic structure and solvating effects on the iodide/triiodide redox couple

Alberto Fraccarollo, Maurizio Cossi, Leonardo Marchese

Journal:

Année:

2010

Langue:

english

Fichier:

PDF, 1.08 MB

english, 2010

Intrinsic and environmental effects in the physico-chemical properties of nitroxides. The case of 2-phenyl-4,4,5,5-tetramethyl-4,5-dihydro-1H-imidazol-1-oxyl 3-oxide

Andrea di Matteo, Carlo Adamo, Maurizio Cossi, Vincenzo Barone, Paul Rey

Journal:

Argeri, Mario, Fraccarollo, Alberto, Grassi, Fabio, Marchese, Leonardo, Cossi, Maurizio

Année:

1999

Langue:

english

Fichier:

PDF, 354 KB

english, 1999

Density Functional Theory Modeling of PbSe Nanoclusters: Effect of Surface Passivation on Shape and Composition

Journal:

The Journal of Physical Chemistry C

Année:

2011

Langue:

english

Fichier:

PDF, 3.29 MB

english, 2011

Adsorption of CH3COOH on TiO2: IR and theoretical investigations

Gabriella Capecchi, Maria Giulia Faga, Gianmario Martra, Salvatore Coluccia, Maria Francesca Iozzi, Maurizio Cossi

Journal:

Research on Chemical Intermediates

Année:

2007

Langue:

english

Fichier:

PDF, 206 KB

english, 2007

Computational Study of the Mechanism of the Photochemical and Thermal Ring-Opening/Closure Reactions and Solvent Dependence in Spirooxazines

Castro, Pedro J., Gómez, Isabel, Cossi, Maurizio, Reguero, Mar

Journal:

Journal of Physical Chemistry A

Année:

2012

Langue:

english

Fichier:

PDF, 1.79 MB

english, 2012

Solvent and vibrational effects on molecular electric properties. Static and dynamic polarizability and hyperpolarizabilities of urea in water

Benedetta Mennucci, Roberto Cammi, Maurizio Cossi, Jacopo Tomasi

Journal:

Journal of Molecular Structure: THEOCHEM

Année:

1998

Langue:

english

Fichier:

PDF, 681 KB

english, 1998

A direct procedure for the evaluation of solvent effects in MC-SCF calculations

Cossi, Maurizio, Barone, Vincenzo, Robb, Michael A.

Journal:

Cossi, Maurizio, Scalmani, Giovanni, Rega, Nadia, Barone, Vincenzo

Année:

1999

Langue:

english

Fichier:

PDF, 365 KB

english, 1999

New developments in the polarizable continuum model for quantum mechanical and classical calculations on molecules in solution

Journal:

Cossi, Maurizio, Barone, Vincenzo

Année:

2002

Langue:

english

Fichier:

PDF, 400 KB

english, 2002

Time-dependent density functional theory for molecules in liquid solutions

Journal:

Festa, Gaetano, Cossi, Maurizio, Barone, Vincenzo, Cantele, Giovanni, Ninno, Domenico, Iadonisi, Giuseppe

Année:

2001

Langue:

english

Fichier:

PDF, 428 KB

english, 2001

A first-principle study of the adsorption of 1-amino-3-cyclopentene on the (100) silicon surface

Journal:

Maurizio Cossi, Orlando Crescenzi

Année:

2005

Langue:

english

Fichier:

PDF, 561 KB

english, 2005

Sulfonamide Antibiotics Embedded in High Silica Zeolite Y: A Combined Experimental and Theoretical Study of Host−Guest and Guest−Guest Interactions

Braschi, Ilaria, Gatti, Giorgio, Paul, Geo, Gessa, Carlo E., Cossi, Maurizio, Marchese, Leonardo

Journal:

Langmuir

Année:

2010

Langue:

english

Fichier:

PDF, 432 KB

english, 2010

Solvent effects on17O nuclear magnetic shielding:N-methylformamide in polar and apolar solutions

Journal:

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

Année:

2004

Langue:

english

Fichier:

PDF, 317 KB

english, 2004

Accurate and effective calculation of amide proton magnetic shieldings in a calcium binding peptide

Benzi, Caterina, Cossi, Maurizio, Barone, Vincenzo

Journal:

Physical Chemistry Chemical Physics

Année:

2004

Langue:

english

Fichier:

PDF, 217 KB

english, 2004

Development and validation of reliable quantum mechanical approaches for the study of free radicals in solution

Rega, Nadia, Cossi, Maurizio, Barone, Vincenzo

Journal: