N. Rega

发表

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

G. Voth, M. Frisch, H. Schlegel, 2004 .

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

Vincenzo Barone, Maurizio Cossi, Nadia Rega, 1999 .

Quantum mechanical computations and spectroscopy: from small rigid molecules in the gas phase to large flexible molecules in solution.

Roberto Improta, Vincenzo Barone, Nadia Rega, 2008, Accounts of chemical research.

Computational Spectroscopy by Classical Time‐Dependent Approaches

N. Rega, G. Brancato, 2011 .

Pressure‐dependent photoluminescence study of CuGaSe2

J. Ager, N. Rega, S. Siebentritt, 2004 .

Excitonic luminescence of Cu(In,Ga)Se2

S. Nishiwaki, M. Lux‐Steiner, N. Rega, 2005 .

Do we really need another PL study of CuInSe2

M. Lux‐Steiner, N. Rega, S. Siebentritt, 2004 .

Admittance spectroscopy of polycrystalline and epitaxially grown CuGaSe2

N. Rega, S. Siebentritt, U. Reislöhner, 2005 .

"Watching" Polaron Pair Formation from First-Principles Electron-Nuclear Dynamics.

N. Rega, Greta Donati, Xiaosong Li, 2016, The journal of physical chemistry. A.

Self-compensation of intrinsic defects in the ternary semiconductor CuGaSe 2

S. Nishiwaki, M. Lux‐Steiner, N. Rega, 2004 .

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

V. Barone, N. Rega, M. Causà, 2008 .

A hybrid explicit/implicit solvation method for first-principle molecular dynamics simulations.

V. Barone, N. Rega, G. Brancato, 2008, The Journal of chemical physics.

Solvent Effects on the UV (n → π*) and NMR (17O) Spectra of Acetone in Aqueous Solution: Development and Validation of a Modified AMBER Force Field for an Integrated MD/DFT/PCM Approach

V. Barone, Michele Pavone, N. Rega, 2006 .

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

J. Tomasi, V. Barone, M. Cossi, 1999 .

Ultrafast photo-induced processes in complex environments: The role of accuracy in excited-state energy potentials and initial conditions

P. Cimino, N. Rega, Greta Donati, 2022, Chemical Physics Reviews.

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

P. Netti, N. Rega, F. Causa, 2018, Journal of materials chemistry. B.

Unveiling the Reactivity of a Synthetic Mimic of the Oxygen Evolving Complex.

I. Ciofini, C. Adamo, N. Rega, 2016, The journal of physical chemistry letters.

Intrinsic and dynamical reaction pathways of an excited state proton transfer.

I. Ciofini, C. Adamo, N. Rega, 2015, The journal of physical chemistry. B.

Multiresolution continuous wavelet transform for studying coupled solute-solvent vibrations via ab initio molecular dynamics.

N. Rega, Greta Donati, A. Petrone, 2020, Physical chemistry chemical physics : PCCP.

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

V. Barone, M. Cossi, N. Rega, 1999, J. Comput. Chem..

Fluorescence lifetimes and quantum yields of rhodamine derivatives: new insights from theory and experiment.

P. Netti, N. Rega, F. Causa, 2012, The journal of physical chemistry. A.

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

V. Barone, N. Rega, G. Brancato, 2010 .

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

V. Barone, N. Rega, M. d’Ischia, 1999 .

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

I. Ciofini, C. Adamo, P. Netti, 2014, Physical chemistry chemical physics : PCCP.

Accurate density functional calculations of near-edge x-ray and optical absorption spectra of liquid water using nonperiodic boundary conditions: the role of self-interaction and long-range effects.

V. Barone, N. Rega, G. Brancato, 2008, Physical review letters.

Electronic and Vibrational Manifold of Tetracyanoethylene–Chloronaphthalene Charge Transfer Complex in Solution: Insights from TD-DFT and Ab Initio Molecular Dynamics

P. Cimino, N. Rega, A. Petrone, 2022, The journal of physical chemistry. A.

Understanding Charge Dynamics in Dense Electronic Manifolds in Complex Environments

N. Rega, A. Petrone, F. Perrella, 2023, Journal of chemical theory and computation.

Nature of the Ultrafast Interligands Electron Transfers in Dye-Sensitized Solar Cells

N. Rega, Xiaosong Li, A. Petrone, 2022, JACS Au.

Iron(III) Complexes for Highly Efficient and Sustainable Ketalization of Glycerol: A Combined Experimental and Theoretical Study

N. Rega, U. Raucci, Rossella Di Guida, 2019, ACS omega.

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

Giovanni Scalmani, Vincenzo Barone, Nadia Rega, 2003, J. Comput. Chem..

Structures and spectroscopic characteristics of 5,6-dihydro-6-thymyl and 5,6-dihydro-5-thymyl radicals by an integrated quantum mechanical approach including electronic, vibrational, and solvent effects

V. Barone, J. Cadet, N. Rega, 1998 .

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

Giovanni Scalmani, Vincenzo Barone, Maurizio Cossi, 2002 .

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

V. Barone, M. Cossi, N. Rega, 1996 .

Polarizable dielectric model of solvation with inclusion of charge penetration effects

Giovanni Scalmani, Vincenzo Barone, Maurizio Cossi, 2001 .

New computational strategies for the quantum mechanical study of biological systems in condensed phases

V. Barone, C. Adamo, M. Cossi, 2001 .

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

V. Barone, M. Cossi, N. Rega, 1998 .

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

V. Barone, M. Cossi, N. Rega, 1997 .

Exploring excited states using Time Dependent Density Functional Theory and density-based indexes

Masahiro Ehara, Carlo Adamo, Ilaria Ciofini, 2015 .

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

Ilaria Ciofini, Maria Gabriella Chiariello, Nadia Rega, 2020, J. Comput. Chem..

Evaluation of copper organometallic sources for CuGaSe2 photovoltaic applications

N. Rega, R. Odedra, S. Rushworth, 2003 .

Electronic spectroscopy of a solvatochromic dye in water: comparison of static cluster/implicit and dynamical/explicit solvent models on structures and energies

R. Improta, N. Rega, Javier Cerezo, 2016, Theoretical Chemistry Accounts.

Absorption and emission spectral shapes of a prototype dye in water by combining classical/dynamical and quantum/static approaches.

R. Improta, N. Rega, Javier Cerezo, 2015, The journal of physical chemistry. A.

Understanding THz and IR signals beneath time-resolved fluorescence from excited-state ab initio dynamics.

N. Rega, Greta Donati, P. Caruso, 2014, Journal of the American Chemical Society.

Structural Origin and Vibrational Fingerprints of the Ultrafast Excited State Proton Transfer of the Pyranine-Acetate Complex in Aqueous Solution.

N. Rega, U. Raucci, Greta Donati, 2021, The journal of physical chemistry. B.

Water-Mediated Excited State Proton Transfer of Pyranine–Acetate in Aqueous Solution: Vibrational Fingerprints from Ab Initio Molecular Dynamics

N. Rega, U. Raucci, Greta Donati, 2021, The journal of physical chemistry. A.

Modeling Excited-State Proton Transfer to Solvent: A Dynamics Study of a Super Photoacid with a Hybrid Implicit/Explicit Solvent Model

N. Rega, U. Raucci, M. Chiariello, 2020, Journal of chemical theory and computation.

On the different strength of photoacids

P. Cimino, N. Rega, U. Raucci, 2016, Theoretical Chemistry Accounts.

Direct observation of the solvent organization and nuclear vibrations of [Ru(dcbpy)2(NCS)2]4-, [dcbpy = (4,4'-dicarboxy-2,2'-bipyridine)], via ab initio molecular dynamics.

N. Rega, A. Petrone, F. Perrella, 2021, Physical chemistry chemical physics : PCCP.

Ab-initio molecular dynamics and hybrid explicit-implicit solvation model for aqueous and nonaqueous solvents: GFP chromophore in water and methanol solution as case study

Nadia Rega, Umberto Raucci, Fulvio Perrella, 2020, J. Comput. Chem..

Shedding light on the interaction of polydatin and resveratrol with G-quadruplex and duplex DNA: a biophysical, computational and biological approach.

N. Rega, L. Levati, U. Raucci, 2019, International journal of biological macromolecules.

Unveiling anharmonic coupling by means of excited state ab initio dynamics: application to diarylethene photoreactivity.

N. Rega, U. Raucci, Federico Coppola, 2019, Physical chemistry chemical physics : PCCP.

A qualitative model to identify non-radiative decay channels: the spiropyran as case study

I. Ciofini, C. Adamo, P. Netti, 2016, Theoretical Chemistry Accounts.

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

P. Cimino, R. Improta, Michele Pavone, 2012, Theoretical Chemistry Accounts.

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.

V. Barone, N. Rega, P. Caruso, 2011, The Journal of chemical physics.

Free Energy Profiles of Proton Transfer Reactions: Density Functional Benchmark from Biased Ab Initio Dynamics.

I. Ciofini, C. Adamo, N. Rega, 2022, Journal of chemical theory and computation.

Comparing the performance of TD‐DFT and SAC‐CI methods in the description of excited states potential energy surfaces: An excited state proton transfer reaction as case study

Masahiro Ehara, Carlo Adamo, Ilaria Ciofini, 2017, J. Comput. Chem..

Growth process monitoring and crystalline quality assessment of CuInS(Se)2 based solar cells by Raman spectroscopy

Alejandro Pérez-Rodríguez, Albert Romano-Rodriguez, Roland Scheer, 2003 .

Integration of binding peptide selection and multifunctional particles as tool-box for capture of soluble proteins in serum

P. Netti, N. Rega, F. Causa, 2014, Journal of The Royal Society Interface.

From charge-transfer to a charge-separated state: a perspective from the real-time TDDFT excitonic dynamics.

N. Rega, Xiaosong Li, D. Lingerfelt, 2014, Physical chemistry chemical physics : PCCP.

Interference of Polydatin/Resveratrol in the ACE2:Spike Recognition during COVID-19 Infection. A Focus on Their Potential Mechanism of Action through Computational and Biochemical Assays

A. Stringaro, N. Rega, G. Ravagnan, 2021, Biomolecules.

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

V. Barone, Michele Pavone, N. Rega, 2008 .

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

V. Barone, N. Rega, G. Brancato, 2008 .

A quantum mechanical/molecular dynamics/mean field study of acrolein in aqueous solution: analysis of H bonding and bulk effects on spectroscopic properties.

V. Barone, N. Rega, G. Brancato, 2006, The Journal of chemical physics.

Exploring the Franck–Condon region of a photoexcited charge transfer complex in solution to interpret femtosecond stimulated Raman spectroscopy: excited state electronic structure methods to unveil non-radiative pathways†

P. Cimino, N. Rega, U. Raucci, 2021, Chemical science.

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

V. Barone, N. Rega, G. Brancato, 2008 .

Photoluminescence of Cu(In 1-X , Ga X )Se 2 Epitaxial Thin Films Grown by MOVPE

N. Rega, S. Siebentritt, J. Albert, 2003 .

Exceptionally low charge trapping enables highly efficient organic bulk heterojunction solar cells

J. V. Ortiz, G. A. Petersson, K., 2020 .

An Expedited Route to Optical and Electronic Properties at Finite Temperature via Unsupervised Learning

N. Rega, A. Petrone, Federico Coppola, 2023, Molecules.

A Not Obvious Correlation Between the Structure of Green Fluorescent Protein Chromophore Pocket and Hydrogen Bond Dynamics: A Choreography From ab initio Molecular Dynamics

N. Rega, Greta Donati, A. Petrone, 2020, Frontiers in Molecular Biosciences.

Time-Resolved Vibrational Analysis of Excited State Ab Initio Molecular Dynamics to Understand Photorelaxation: The Case of the Pyranine Photoacid in Aqueous Solution

N. Rega, Greta Donati, M. Chiariello, 2020, Journal of chemical theory and computation.

Unveiling the structure of a novel artificial heme‐enzyme with peroxidase‐like activity: A theoretical investigation

N. Rega, M. Chino, A. Lombardi, 2018, Biopolymers.

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

N. Rega, M. Chiariello, 2018, The journal of physical chemistry. A.

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

Nadia Rega, Pasquale Caruso, Alessio Petrone, 2013, Physical chemistry chemical physics : PCCP.

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

V. Barone, N. Rega, G. Brancato, 2009 .

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

V. Barone, N. Rega, G. Brancato, 2007 .

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

V. Barone, N. Rega, G. Brancato, 2006 .

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

Roberto Improta, Vincenzo Barone, Nadia Rega, 2002, J. Comput. Chem..

Defect spectra in epitaxial CuInSe2 grown by MOVPE

M. Lux‐Steiner, N. Rega, S. Siebentritt, 2003 .

Uracil anion radical in aqueous solution: thermodynamics versus spectroscopy.

V. Barone, N. Rega, G. Brancato, 2010, Physical chemistry chemical physics : PCCP.

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

N. Rega, 2006 .

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

Vincenzo Barone, Nico Sanna, Gaetano Festa, 2004 .

TOWARDS LINEAR SCALING IN CONTINUUM SOLVENT MODELS. A NEW ITERATIVE PROCEDURE FOR ENERGIES AND GEOMETRY OPTIMIZATIONS

Vincenzo Barone, Maurizio Cossi, Nadia Rega, 1998 .

The mechanism of a green fluorescent protein proton shuttle unveiled in the time-resolved frequency domain by excited state ab initio dynamics† †Electronic supplementary information (ESI) available. See DOI: 10.1039/c7sc02803b

N. Rega, Greta Donati, P. Caruso, 2018, Chemical science.

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.

V. Barone, N. Rega, G. Brancato, 2007, Journal of the American Chemical Society.

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

V. Barone, E. Langella, N. Rega, 2005, Proteins.

Conformational behavior of macromolecules in solution. Homopolypeptides of α-aminoisobutyric acid as test cases

C. Alemán, V. Barone, R. Improta, 2001 .

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

Vincenzo Barone, Claude Pouchan, Nadia Rega, 2005, J. Comput. Chem..

Reliable molecular simulations of solute-solvent systems with a minimum number of solvent shells.

V. Barone, N. Rega, G. Brancato, 2006, The Journal of chemical physics.

Modeling the Electron Transfer Chain in an Artificial Photosynthetic Machine

I. Ciofini, C. Adamo, N. Rega, 2020, The journal of physical chemistry letters.

A plane wave implementation of the polarizable continuum model

V. Barone, M. Cossi, N. Rega, 2000 .

On the Driving Force of the Excited-State Proton Shuttle in the Green Fluorescent Protein: A Time-Dependent Density Functional Theory (TD-DFT) Study of the Intrinsic Reaction Path.

P. Cimino, M. Frisch, N. Rega, 2016, Journal of chemical theory and computation.

Exploring the metric of excited state proton transfer reactions.

I. Ciofini, C. Adamo, P. Netti, 2013, The journal of physical chemistry. B.

Understanding electron transfer across negatively-charged Aib oligopeptides.

V. Barone, F. Formaggio, R. Improta, 2005, Journal of Physical Chemistry B.

A polarizable continuum approach for the study of heterogeneous dielectric environments.

Roberto Improta, Vincenzo Barone, Maurizio Cossi, 2006, The Journal of chemical physics.

Non-radiative decay paths in rhodamines: new theoretical insights.

I. Ciofini, C. Adamo, P. Netti, 2014, Physical chemistry chemical physics : PCCP.

Describing excited state intramolecular proton transfer in dual emissive systems: a density functional theory based analysis.

I. Ciofini, C. Adamo, L. Wilbraham, 2015, The journal of physical chemistry. B.

Computation of protein pK’s values by an integrated density functional theory/Polarizable Continuum Model approach

Roberto Improta, Vincenzo Barone, Nadia Rega, 2004 .

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

V. Barone, R. Improta, N. Rega, 2008 .

Magnetic properties of nitroxide spin probes: reliable account of molecular motions and nonspecific solvent effects by time-dependent and time-independent approaches.

V. Barone, Michele Pavone, M. Biczysko, 2010, The journal of physical chemistry. B.

Direct or Indirect ESPT Mechanism in CFP psamFP488? A Theoretical-Computational Investigation

N. Rega, Greta Donati, 2022, International journal of molecular sciences.

Excited-State Proton Transfer and Intramolecular Charge Transfer in 1,3-Diketone Molecules.

I. Ciofini, C. Adamo, N. Rega, 2016, Chemphyschem : a European journal of chemical physics and physical chemistry.

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.

V. Barone, N. Rega, P. Caruso, 2011, The Journal of chemical physics.

Absorption and emission spectral shapes of a prototype dye in water by combining classical/dynamical and quantum/static approaches.

R. Improta, N. Rega, Greta Donati, 2015, The journal of physical chemistry. A.