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1

Effective method for the computation of optical spectra of large molecules at finite temperature including the Duschinsky and Herzberg–Teller effect: The Q[sub x] band of porphyrin as a case study

Santoro, Fabrizio, Lami, Alessandro, Improta, Roberto, Bloino, Julien, Barone, Vincenzo

Journal:

The Journal of Chemical Physics

Year:

2008

Language:

english

File:

PDF, 1.39 MB

english, 2008

2

A new late glacial to early Holocene palaeobotanical and archaeological record in the Eastern Pre-Alps: the Palughetto basin (Cansiglio Plateau, Italy)

Roberto Avigliano, Giulio Di Anastasio, Salvatore Improta, Marco Peresani, Cesare Ravazzi

Journal:

Journal of Quaternary Science

Year:

2000

Language:

english

File:

PDF, 849 KB

english, 2000

3

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

Vincenzo Barone, Roberto Improta, Nadia Rega

Journal:

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

Year:

2004

Language:

english

File:

PDF, 443 KB

english, 2004

4

Effective method to compute vibrationally resolved optical spectra of large molecules at finite temperature in the gas phase and in solution

Santoro, Fabrizio, Lami, Alessandro, Improta, Roberto, Barone, Vincenzo

Journal:

The Journal of Chemical Physics

Year:

2007

Language:

english

File:

PDF, 710 KB

english, 2007

5

Computing the inhomogeneous broadening of electronic transitions in solution: a first-principle quantum mechanical approach

Ferrer, Francisco José Avila, Improta, Roberto, Santoro, Fabrizio, Barone, Vincenzo

Journal:

Physical Chemistry Chemical Physics

Year:

2011

Language:

english

File:

PDF, 1.73 MB

english, 2011

6

Insights for an Accurate Comparison of Computational Data to Experimental Absorption and Emission Spectra: Beyond the Vertical Transition Approximation

Avila Ferrer, Francisco J., Cerezo, Javier, Stendardo, Emiliano, Improta, Roberto, Santoro, Fabrizio

Journal:

Journal of Chemical Theory and Computation

Year:

2013

Language:

english

File:

PDF, 868 KB

english, 2013

7

Accurate Steady-State and Zero-Time Fluorescence Spectra of Large Molecules in Solution by a First-Principle Computational Method

Improta, Roberto, Barone, Vincenzo, Santoro, Fabrizio

Journal:

Journal of Physical Chemistry B

Year:

2007

Language:

english

File:

PDF, 92 KB

english, 2007

8

Effective method to compute Franck-Condon integrals for optical spectra of large molecules in solution

Santoro, Fabrizio, Improta, Roberto, Lami, Alessandro, Bloino, Julien, Barone, Vincenzo

Journal:

The Journal of Chemical Physics

Year:

2007

Language:

english

File:

PDF, 830 KB

english, 2007

9

UV-Induced Long-Lived Decays in Solvated Pyrimidine Nucleosides Resolved at the MS-CASPT2/MM Level

Pepino, Ana Julieta, Segarra-Martí, Javier, Nenov, Artur, Rivalta, Ivan, Improta, Roberto, Garavelli, Marco

Journal:

Physical Chemistry Chemical Physics

Year:

2018

Language:

english

File:

PDF, 1.73 MB

english, 2018

10

[IEEE 2019 II Workshop on Metrology for Industry 4.0 and IoT (MetroInd4.0&IoT) - Naples, Italy (2019.6.4-2019.6.6)] 2019 II Workshop on Metrology for Industry 4.0 and IoT (MetroInd4.0&IoT) - Reverse Engineering and Additive Manufacturing towards the design of 3D advanced scaffolds for hard tissue regeneration

Fucile, Pierpaolo, Papallo, Ida, Improta, Giovanni, De Santis, Roberto, Gloria, Antonio, Onofrio, Ilaria, D'Anto, Vincenzo, Maietta, Saverio, Russo, Teresa

Year:

2019

Language:

english

File:

PDF, 1.44 MB

english, 2019

11

[IEEE 2019 II Workshop on Metrology for Industry 4.0 and IoT (MetroInd4.0&IoT) - Naples, Italy (2019.6.4-2019.6.6)] 2019 II Workshop on Metrology for Industry 4.0 and IoT (MetroInd4.0&IoT) - Additive manufacturing and tissue engineering to improve outcomes in breast reconstructive surgery

Rocco, Nicola, Nava, Maurizio Bruno, Catanuto, Giuseppe, Accurso, Antonello, Martorelli, Massimo, Oliviero, Olimpia, Improta, Giovanni, Papallo, Ida, De Santis, Roberto, Gloria, Antonio, Speranza, Dom

Year:

2019

Language:

english

File:

PDF, 1.43 MB

english, 2019

12

Excited State Dynamics of 8-Vinyldeoxyguanosine in Aqueous Solution Studied by Time-Resolved Fluorescence Spectroscopy and Quantum Mechanical Calculations

Martinez-Fernandez, Lara, Gustavsson, Thomas, Diederichsen, Ulf, Improta, Roberto

Journal:

Year:

2020

File:

PDF, 2.63 MB

2020

13

Computation of Spectroscopic Parameters in vacuo and in Condensed Phases by Methods based on the Density Functional Theory

Vincenzo Barone, Orlando Crescenzi, Roberto Improta

Journal:

Molecular Informatics

Year:

2002

Language:

english

File:

PDF, 171 KB

english, 2002

14

Ab Initio Calculations of Absorption Spectra of Large Molecules in Solution: Coumarin C153

Roberto Improta, Vincenzo Barone, Fabrizio Santoro

Journal:

Angewandte Chemie

Year:

2007

Language:

english

File:

PDF, 155 KB

english, 2007

15

Interplay between “Neutral” and “Charge-Transfer” Excimers Rules the Excited State Decay in Adenine-Rich Polynucleotides

Dr. Roberto Improta, Prof. Vincenzo Barone

Journal:

Angewandte Chemie

Year:

2011

Language:

english

File:

PDF, 623 KB

english, 2011

16

Ab Initio Calculations of Absorption Spectra of Large Molecules in Solution: Coumarin C153

Roberto Improta, Vincenzo Barone, Fabrizio Santoro

Journal:

Angewandte Chemie International Edition

Year:

2007

Language:

english

File:

PDF, 156 KB

english, 2007

17

Interplay between “Neutral” and “Charge-Transfer” Excimers Rules the Excited State Decay in Adenine-Rich Polynucleotides

Dr. Roberto Improta, Prof. Vincenzo Barone

Journal:

Angewandte Chemie International Edition

Year:

2011

Language:

english

File:

PDF, 606 KB

english, 2011

18

Benzophenone Photophore Flexibility and Proximity: Molecular and Crystal-State Structure of a Bpa-Containing Trichogin Dodecapeptide Analogue

Michele Saviano, Roberto Improta, Ettore Benedetti, Benedetta Carrozzini, Giovanni Luca Cascarano, Claude Didierjean, Claudio Toniolo, Marco Crisma

Journal:

Year:

2004

Language:

english

File:

PDF, 109 KB

english, 2004

19

Interplay of Electronic, Environmental, and Vibrational Effects in Determining the Hyperfine Coupling Constants of Organic Free Radicals

Roberto Improta, Vincenzo Barone

Journal:

Year:

2004

File:

PDF, 53 KB

2004

20

A Parameter-Free Quantum-Mechanical Approach for Calculating Electron-Transfer Rates for Large Systems in Solution

Roberto Improta, Vincenzo Barone, Marshall D. Newton

Journal:

Year:

2006

Language:

english

File:

PDF, 106 KB

english, 2006

21

Absorption Spectrum of A–T DNA Unraveled by Quantum Mechanical Calculations in Solution on the (dA)2⋅(dT)2 Tetramer

Fabrizio Santoro, Vincenzo Barone, Roberto Improta

Journal:

Year:

2008

Language:

english

File:

PDF, 472 KB

english, 2008

22

The Interplay between ππ/nπ Excited States in Gas-Phase Thymine: A Quantum Dynamical Study

David Picconi, Vincenzo Barone, Alessandro Lami, Fabrizio Santoro, Roberto Improta

Journal:

Year:

2011

Language:

english

File:

PDF, 567 KB

english, 2011

23

Quantum mechanical study of the conformational behavior of proline and 4R-hydroxyproline dipeptide analogues in vacuum and in aqueous solution

Caterina Benzi, Roberto Improta, Giovanni Scalmani, Vincenzo Barone

Journal:

Journal of Computational Chemistry

Year:

2002

Language:

english

File:

PDF, 218 KB

english, 2002

24

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:

Journal of Computational Chemistry

Year:

2002

Language:

english

File:

PDF, 173 KB

english, 2002

25

Assessing the reliability of density functional methods in the conformational study of polypeptides: The treatment of intraresidue nonbonding interactions

Roberto Improta, Vincenzo Barone

Journal:

Journal of Computational Chemistry

Year:

2004

Language:

english

File:

PDF, 238 KB

english, 2004

26

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

Caterina Benzi, Maurizio Cossi, Roberto Improta, Vincenzo Barone

Journal:

Journal of Computational Chemistry

Year:

2005

Language:

english

File:

PDF, 137 KB

english, 2005

27

Can TD-DFT calculations accurately describe the excited states behavior of stacked nucleobases? The cytosine dimer as a test case

Fabrizio Santoro, Vincenzo Barone, Roberto Improta

Journal:

Journal of Computational Chemistry

Year:

2008

Language:

english

File:

PDF, 300 KB

english, 2008

28

A Plausible Mechanism of Electron Transfer between Quinones in Photosynthetic Reaction Centers

ANDREA PELUSO, MARIANGELA DI DONATO, ROBERTO IMPROTA, GLORIA ANNA ADA SARACINO

Journal:

Journal of Theoretical Biology

Year:

2000

Language:

english

File:

PDF, 115 KB

english, 2000

29

Assessing solvent effects on the singlet excited state lifetime of uracil derivatives: A femtosecond fluorescence upconversion study in alcohols and D2O

Thomas Gustavsson, Ákos Bányász, Nilmoni Sarkar, Dimitra Markovitsi, Roberto Improta

Journal:

Chemical Physics

Year:

2008

Language:

english

File:

PDF, 172 KB

english, 2008

30

Time dependent DFT investigation on the two lowest 1Bu states of the trans isomer of stilbene and stiff-stilbenes

Roberto Improta, Fabrizio Santoro, Christian Dietl, Evangelos Papastathopoulos, Gustav Gerber

Journal:

Chemical Physics Letters

Year:

2004

Language:

english

File:

PDF, 362 KB

english, 2004

31

Singlet excited state dynamics of uracil and thymine derivatives: A femtosecond fluorescence upconversion study in acetonitrile

Thomas Gustavsson, Nilmoni Sarkar, Elodie Lazzarotto, Dimitra Markovitsi, Roberto Improta

Journal:

Chemical Physics Letters

Year:

2006

Language:

english

File:

PDF, 159 KB

english, 2006

32

PCM/TD-DFT study of the two lowest excited states of uracil derivatives in solution: The effect of the functional and of the cavity model

Roberto Improta, Vincenzo Barone

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2009

Language:

english

File:

PDF, 421 KB

english, 2009

33

Absolute pKa determination for carboxylic acids using density functional theory and the polarizable continuum model

Gloria A.A. Saracino, Roberto Improta, Vincenzo Barone

Journal:

Chemical Physics Letters

Year:

2003

Language:

english

File:

PDF, 159 KB

english, 2003

34

Determination of complex cyanides in water by gas chromatography

Giorgio Nota, Roberto Palombari, Carlo Improta

Journal:

Journal of Chromatography A

Year:

1976

Language:

english

File:

PDF, 221 KB

english, 1976

35

Radical cations of DNA bases: some insights on structure and fragmentation patterns by density functional methods

Roberto Improta, Giovanni Scalmani, Vincenzo Barone

Journal:

International Journal of Mass Spectrometry

Year:

2000

Language:

english

File:

PDF, 337 KB

english, 2000

36

Assessing the acid–base and conformational properties of histidine residues in human prion protein (125–228) by means of pKa calculations and molecular dynamics simulations

Emma Langella, Roberto Improta, Orlando Crescenzi, Vincenzo Barone

Journal:

Proteins: Structure, Function, and Bioinformatics

Year:

2006

Language:

english

File:

PDF, 490 KB

english, 2006

37

Does tetracycline bind helix 2 of prion? An integrated spectroscopical and computational study of the interaction between the antibiotic and α helix 2 human prion protein fragments

Luisa Ronga, Emma Langella, Pasquale Palladino, Daniela Marasco, Barbara Tizzano, Michele Saviano, Carlo Pedone, Roberto Improta, Menotti Ruvo

Journal:

Proteins: Structure, Function, and Bioinformatics

Year:

2007

Language:

english

File:

PDF, 402 KB

english, 2007

38

Role of side chains in collagen triple helix stabilization and partner recognition

Rita Berisio, Alfonso De Simone, Alessia Ruggiero, Roberto Improta, Luigi Vitagliano

Journal:

Journal of Peptide Science

Year:

2009

Language:

english

File:

PDF, 322 KB

english, 2009

39

Time-dependent and time-independent approaches for the computation of absorption spectra of Uracil derivatives in solution

Roberto Improta, Alessandro Lami, Vincenzo Barone, Fabrizio Santoro

Journal:

International Journal of Quantum Chemistry

Year:

2010

Language:

english

File:

PDF, 741 KB

english, 2010

40

Excited state properties of sizable molecules in solution: from structure to reactivity

Fabrizio Santoro, Vincenzo Barone, Caterina Benzi, Roberto Improta

Journal:

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

Year:

2007

Language:

english

File:

PDF, 1.55 MB

english, 2007

41

UV-vis spectra ofp-benzoquinone anion radical in solution by a TD-DFT/PCM approach

Vincenzo Barone, Roberto Improta, Giovanni Morelli, Fabrizio Santoro

Journal:

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

Year:

2007

Language:

english

File:

PDF, 256 KB

english, 2007

42

The excited states of adenine and thymine nucleoside and nucleotide in aqueous solution: a comparative study by time-dependent DFT calculations

Roberto Improta, Vincenzo Barone

Journal:

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

Year:

2008

Language:

english

File:

PDF, 329 KB

english, 2008

43

Three-dimensional diabatic models for the ππ*

Fabrizio Santoro, Roberto Improta, Vincenzo Barone

Journal:

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

Year:

2009

Language:

english

File:

PDF, 817 KB

english, 2009

44

Waste collection in Southern Italy: solution of a real-life arc routing problem

Gianpaolo Ghiani, Francesca Guerriero, Gennaro Improta, Roberto Musmanno

Journal:

International Transactions in Operational Research

Year:

2005

Language:

english

File:

PDF, 154 KB

english, 2005

45

Solvent Effects on the Steady-state Absorption and Fluorescence Spectra of Uracil, Thymine and 5-Fluorouracil

Thomas Gustavsson, Nilmoni Sarkar, Ákos Bányász, Dimitra Markovitsi, Roberto Improta

Journal:

Photochemistry and Photobiology

Year:

2007

Language:

english

File:

PDF, 247 KB

english, 2007

46

Solvent effects on electron-driven proton-transfer processes: adenine–thymine base pairs

Dargiewicz, Monika, Biczysko, Malgorzata, Improta, Roberto, Barone, Vincenzo

Journal:

Physical Chemistry Chemical Physics

Year:

2012

Language:

english

File:

PDF, 1.96 MB

english, 2012

47

Contribution of dipole–dipole interactions to the stability of the collagen triple helix

Roberto Improta, Rita Berisio, Luigi Vitagliano

Journal:

Protein Science

Year:

2008

Language:

english

File:

PDF, 259 KB

english, 2008

48

The excited states of π-stacked 9-methyladenine oligomers: a TD-DFT study in aqueous solution

Improta, Roberto

Journal:

Physical Chemistry Chemical Physics

Year:

2008

Language:

english

File:

PDF, 1.35 MB

english, 2008

49

Singlet Excited-State Behavior of Uracil and Thymine in Aqueous Solution: A Combined Experimental and Computational Study of 11 Uracil Derivatives

Gustavsson, Thomas, Bányász, Ákos, Lazzarotto, Elodie, Markovitsi, Dimitra, Scalmani, Giovanni, Frisch, Michael J., Barone, Vincenzo, Improta, Roberto

Journal:

Journal of the American Chemical Society

Year:

2006

Language:

english

File:

PDF, 386 KB

english, 2006

50

Absorption and Fluorescence Spectra of Uracil in the Gas Phase and in Aqueous Solution: A TD-DFT Quantum Mechanical Study

Improta, Roberto, Barone, Vincenzo

Journal:

Journal of the American Chemical Society

Year:

2004

Language:

english

File:

PDF, 45 KB

english, 2004