Nadia Rega : rechercher sur Z-Library

Battista, Edmondo, Scognamiglio, Pasqualina, Di Luise, Nunzia, Raucci, Umberto, Donati, Greta, Rega, Nadia, Netti, Paolo Antonio, Causa, Filippo

Année:

2014

Langue:

english

Fichier:

PDF, 3.47 MB

english, 2014

Turn-on fluorescence detection of protein by molecularly imprinted hydrogels based on supramolecular assembly of peptide multifunctional blocks

Journal:

Journal of Materials Chemistry B

Année:

2018

Langue:

english

Fichier:

PDF, 1.61 MB

english, 2018

Exploring Nuclear Photorelaxation of Pyranine in Aqueous Solution: An Integrated Ab-Initio Molecular Dynamics and Time Resolved Vibrational Analysis Approach

Chiariello, Maria Gabriella, Rega, Nadia

Journal:

Journal of Physical Chemistry A

Année:

2018

Langue:

english

Fichier:

PDF, 2.23 MB

english, 2018

An electron density based analysis to establish the electronic adiabaticity of proton coupled electron transfer reactions

Raucci, Umberto, Chiariello, Maria Gabriella, Coppola, Federico, Perrella, Fulvio, Savarese, Marika, Ciofini, Ilaria, Rega, Nadia

Journal:

Année:

2020

Fichier:

PDF, 2.83 MB

2020

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

Journal:

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

Année:

1999

Langue:

english

Fichier:

PDF, 275 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

Conformational analysis of the tyrosine dipeptide analogue in the gas phase and in aqueous solution by a density functional/continuum solvent model

Emma Langella, Nadia Rega, Roberto Improta, Orlando Crescenzi, Vincenzo Barone

Journal:

Maurizio Cossi, Nadia Rega, Giovanni Scalmani, Vincenzo Barone

Année:

2002

Langue:

english

Fichier:

PDF, 173 KB

english, 2002

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

Journal:

Année:

2003

Langue:

english

Fichier:

PDF, 199 KB

english, 2003

Vibrational computations beyond the harmonic approximation: Performances of the B3LYP density functional for semirigid molecules

Philippe Carbonniere, Tecla Lucca, Claude Pouchan, Nadia Rega, Vincenzo Barone

Journal:

Année:

2005

Langue:

english

Fichier:

PDF, 173 KB

english, 2005

Accurate vibrational spectra of large molecules by density functional computations beyond the harmonic approximation: the case of uracil and 2-thiouracil

Vincenzo Barone, Gaetano Festa, Andrea Grandi, Nadia Rega, Nico Sanna

Journal:

Nadia Rega, Giuseppe Brancato, Vincenzo Barone

Année:

2004

Langue:

english

Fichier:

PDF, 152 KB

english, 2004

Non-periodic boundary conditions for ab initio molecular dynamics in condensed phase using localized basis functions

Journal:

Année:

2006

Langue:

english

Fichier:

PDF, 262 KB

english, 2006

Microsolvation of the Zn(II) ion in aqueous solution: A hybrid QM/MM MD approach using non-periodic boundary conditions

Journal:

Michele Pavone, Nadia Rega, Vincenzo Barone

Année:

2008

Langue:

english

Fichier:

PDF, 171 KB

english, 2008

Implementation and validation of DFT-D for molecular vibrations and dynamics: The benzene dimer as a case study

Journal:

Année:

2008

Langue:

english

Fichier:

PDF, 762 KB

english, 2008

A discrete/continuum QM/MM MD study of the triplet state of acetone in aqueous solution

Journal:

Nadia Rega, Maurizio Cossi, Vincenzo Barone

Année:

2008

Langue:

english

Fichier:

PDF, 272 KB

english, 2008

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

Journal:

Marco d'Ischia, Nadia Rega, Vincenzo Barone

Année:

1998

Langue:

english

Fichier:

PDF, 138 KB

english, 1998

Medium-dependent competitive pathways in the reactions of polyunsaturated fatty acids with nitric oxide in the presence of oxygen. Structural characterisation of nitration products and a theoretical insight

Journal:

Tetrahedron

Année:

1999

Langue:

english

Fichier:

PDF, 958 KB

english, 1999

A computational protocol to probe the role of solvation effects on the reduction potential of azurin mutants

Vincenzo Barone, Francesca De Rienzo, Emma Langella, M. Cristina Menziani, Nadia Rega, Marco Sola

Journal:

Proteins: Structure, Function, and Bioinformatics

Année:

2006

Langue:

english

Fichier:

PDF, 271 KB

english, 2006

Vibrational Analysis Beyond the Harmonic Regime From Ab-initio Molecular Dynamics

Nadia Rega

Journal:

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

Année:

2006

Langue:

english

Fichier:

PDF, 165 KB

english, 2006

Theoretical modeling of spectroscopic properties of molecules in solution: toward an effective dynamical discrete/continuum approach

Giuseppe Brancato, Vincenzo Barone, Nadia Rega

Journal:

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

Année:

2007

Langue:

english

Fichier:

PDF, 339 KB

english, 2007

Theoretical modeling of open-shell molecules in solution: a QM/MM molecular dynamics approach

Giuseppe Brancato, Nadia Rega, Mauro Causà, Vincenzo Barone

Journal:

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

Année:

2008

Langue:

english

Fichier:

PDF, 397 KB

english, 2008

Molecular dynamics simulations in a NpT ensemble using non-periodic boundary conditions

Journal:

Année:

2009

Langue:

english

Fichier:

PDF, 293 KB

english, 2009

Microsolvation of uracil anion radical in aqueous solution: a QM/MM study

Journal:

Journal of Physical Chemistry A

Année:

2010

Langue:

english

Fichier:

PDF, 557 KB

english, 2010

Fluorescence Lifetimes and Quantum Yields of Rhodamine Derivatives: New Insights from Theory and Experiment

Savarese, Marika, Aliberti, Anna, De Santo, Ilaria, Battista, Edmondo, Causa, Filippo, Netti, Paolo A., Rega, Nadia

Journal:

Année:

2012

Langue:

english

Fichier:

PDF, 392 KB

english, 2012

Effects of molecular dynamics and solvation on the electronic structure of molecular probes

Pasquale Caruso, Mauro Causà, Paola Cimino, Orlando Crescenzi, Maddalena D’Amore, Roberto Improta, Michele Pavone, Nadia Rega

Journal:

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

Année:

2012

Langue:

english

Fichier:

PDF, 588 KB

english, 2012

Preface to the special collection in honour of Vincenzo Barone

Russo, Nino, Rega, Nadia, Adamo, Carlo

Journal:

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

Année:

2012

Langue:

english

Fichier:

PDF, 147 KB

english, 2012

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

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

Journal:

The Journal of Chemical Physics

Année:

2002

Langue:

english

Fichier:

PDF, 400 KB

english, 2002

Hybrid Ab-Initio/Empirical Molecular Dynamics: Combining the ONIOM Scheme with the Atom-Centered Density Matrix Propagation (ADMP) Approach

Rega, Nadia, Iyengar, Srinivasan S., Voth, Gregory A., Schlegel, H. Bernhard, Vreven, Thom, Frisch, Michael J.

Journal:

Année:

2004

Langue:

english

Fichier:

PDF, 337 KB

english, 2004

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

The Journal of Chemical Physics

Journal:

Année:

1996

Langue:

english

Fichier:

PDF, 435 KB

english, 1996

Structure and Magnetic Properties of Glycine Radical in Aqueous Solution at Different pH Values

Journal:

Nielsen, Peter Aadal, Norrby, Per-Ola, Liljefors, Tommy, Rega, Nadia, Barone, Vincenzo

Année:

1998

Langue:

english

Fichier:

PDF, 237 KB

english, 1998

Quantum Mechanical Conformational Analysis of β-Alanine Zwitterion in Aqueous Solution

Journal:

Petrone, Alessio, Caruso, Pasquale, Tenuta, Silvia, Rega, Nadia

Année:

2000

Langue:

english

Fichier:

PDF, 83 KB

english, 2000

On the optical absorption of the anionic GFP chromophore in vacuum, solution, and protein

Journal:

Barone, Vincenzo, Improta, Roberto, Rega, Nadia

Année:

2013

Langue:

english

Fichier:

PDF, 1.93 MB

english, 2013

Quantum Mechanical Computations and Spectroscopy: From Small Rigid Molecules in the Gas Phase to Large Flexible Molecules in Solution

Journal:

Accounts of Chemical Research

Année:

2008

Langue:

english

Fichier:

PDF, 2.06 MB

english, 2008

Vibrational analysis of x-ray absorption fine structure thermal factors by ab initio molecular dynamics: The Zn(II) ion in aqueous solution as a case study

Rega, Nadia, Brancato, Giuseppe, Petrone, Alessio, Caruso, Pasquale, Barone, Vincenzo

Journal:

The Journal of Chemical Physics

Année:

2011

Langue:

english

Fichier:

PDF, 866 KB

english, 2011

Exploring the Metric of Excited State Proton Transfer Reactions

Savarese, Marika, Netti, Paolo A., Adamo, Carlo, Rega, Nadia, Ciofini, Ilaria

Journal:

Année:

2013

Langue:

english

Fichier:

PDF, 407 KB

english, 2013

Modeling of charge transfer processes to understand photophysical signatures: The case of Rhodamine 110

Savarese, Marika, Raucci, Umberto, Netti, Paolo A., Adamo, Carlo, Ciofini, Ilaria, Rega, Nadia

Journal:

Pavone, Michele, Biczysko, Malgorzata, Rega, Nadia, Barone, Vincenzo

Année:

2014

Langue:

english

Fichier:

PDF, 890 KB

english, 2014

Magnetic Properties of Nitroxide Spin Probes: Reliable Account of Molecular Motions and Nonspecific Solvent Effects by Time-Dependent and Time-Independent Approaches

Journal:

Brancato, Giuseppe, Rega, Nadia, Barone, Vincenzo

Année:

2010

Langue:

english

Fichier:

PDF, 1.93 MB

english, 2010

Unraveling the Role of Stereo-electronic, Dynamical, and Environmental Effects in Tuning the Structure and Magnetic Properties of Glycine Radical in Aqueous Solution at Different pH Values

Journal:

Année:

2007

Langue:

english

Fichier:

PDF, 494 KB

english, 2007

Describing Excited State Intramolecular Proton Transfer in Dual Emissive Systems: A Density Functional Theory Based Analysis

Wilbraham, Liam, Savarese, Marika, Rega, Nadia, Adamo, Carlo, Ciofini, Ilaria

Journal:

Improta, Roberto, Rega, Nadia, Aleman, Carlos, Barone, Vincenzo

Année:

2015

Langue:

english

Fichier:

PDF, 2.12 MB

english, 2015

Conformational Behavior of Macromolecules in Solution. Homopolypeptides of α-Aminoisobutyric Acid as Test Cases

Journal:

Macromolecules

Année:

2001

Langue:

english

Fichier:

PDF, 158 KB

english, 2001

Intrinsic and Environmental Effects in the Structure and Magnetic Properties of Glycine Radical in Aqueous Solution

Journal:

Barone, Vincenzo, Rega, Nadia, Bally, Thomas, Sastry, G. Narahari

Année:

1997

Langue:

english

Fichier:

PDF, 140 KB

english, 1997

Ring-Opening Reaction of Cyclobutene Radical Cation: Effect of Solvent on Competing Pathways

Journal:

Journal of Physical Chemistry A

Année:

1999

Langue:

english

Fichier:

PDF, 60 KB

english, 1999

Understanding Electron Transfer across Negatively-Charged Aib Oligopeptides

Improta, Roberto, Antonello, Sabrina, Formaggio, Fernando, Maran, Flavio, Rega, Nadia, Barone, Vincenzo

Journal:

Année:

2005

Langue:

english

Fichier:

PDF, 423 KB

english, 2005

Interplay of Intrinsic and Environmental Effects on the Magnetic Properties of Free Radicals Issuing from H-Atom Addition to Cytosine

Adamo, Carlo, Heitzmann, Marie, Meilleur, Flora, Rega, Nadia, Scalmani, Giovanni, Grand, Andre, Cadet, Jean, Barone, Vincenzo

Journal:

Année:

2001

Langue:

english

Fichier:

PDF, 75 KB

english, 2001

Intermolecular proton shuttling in excited state proton transfer reactions: insights from theory

Savarese, Marika, Netti, Paolo A., Rega, Nadia, Adamo, Carlo, Ciofini, Ilaria

Journal:

Brancato, Giuseppe, Rega, Nadia, Barone, Vincenzo

Année:

2014

Langue:

english

Fichier:

PDF, 1.48 MB

english, 2014

Uracil anion radical in aqueous solution: thermodynamics versus spectroscopy

Journal:

Année:

2010

Langue:

english

Fichier:

PDF, 954 KB

english, 2010

Non-radiative decay paths in rhodamines: new theoretical insights

Savarese, Marika, Raucci, Umberto, Adamo, Carlo, Netti, Paolo A., Ciofini, Ilaria, Rega, Nadia

Journal: