Barone Festschrift Collection

ISSN: 1432-881X (Print) 1432-2234 (Online)

In this topical collection (36 articles)

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  1. Erratum

    Erratum to: Improving the study of proton transfers between amino acid side chains in solution: choosing appropriate DFT functionals and avoiding hidden pitfalls

    Pedro J. Silva, Marta A. S. Perez, Natércia F. Brás… Article:1307
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  2. Erratum

    Erratum to: Computational 19F NMR. 1. General features

    Giacomo Saielli, Riccardo Bini, Alessandro Bagno Article:1283
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  3. Preface

    Preface to the special collection in honour of Vincenzo Barone

    Nino Russo, Nadia Rega, Carlo Adamo Article:1226
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    Regular Article

    Theoretical and experimental investigation on the near-infrared and UV–vis spectral regions of a newly synthesized triarylamine electrochromic system

    Bruna Clara De Simone, Angelo Domenico Quartarolo… Article:1225

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    Regular Article

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

    Pasquale Caruso, Mauro Causà, Paola Cimino… Article:1211

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    Regular Article

    Integrated computational approaches for spectroscopic studies of molecular systems in the gas phase and in solution: pyrimidine as a test case

    Malgorzata Biczysko, Julien Bloino, Giuseppe Brancato… Article:1201

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    Regular Article

    The first solvation shell of Reichardt’s dye in ionic liquids: a semiempirical study

    Cinzia Chiappe, Christian Silvio Pomelli Article:1195

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    Regular Article

    Heuristic approaches to the optimization of acceptor systems in bulk heterojunction cells: a computational study

    Silvia Carlotto, Laura Orian, Antonino Polimeno Article:1191

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    Regular Article

    Adsorption of successive layers of H2 molecules on a model copper surface: performances of second- to fifth-rung exchange-correlation functionals

    Géraldine Cilpa, Jonathan Colin, Frédéric Labat… Article:1189

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    Regular Article

    Impact of DFT functionals on the predicted magnesium–DNA interaction: an ONIOM study

    José P. Cerón-Carrasco, Alberto Requena, Denis Jacquemin Article:1188

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    Regular Article

    Comparison of the mechanism of deamination of 5,6-dihydro-5-methylcytosine with other cytosine derivatives

    André Grand, Jean Cadet, Leif A. Eriksson, Vanessa Labet… Article:1187

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    Regular Article

    Copper coordination to the putative cell binding site of angiogenin: a DFT investigation

    Luca Bertini, Maurizio Bruschi, Marco Romaniello… Article:1186

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    Regular Article

    Giant correlation effects in the photoelectron spectrum of Ni(C3H5)2: clues from accurate calculation of ionization cross-sections

    P. Decleva, G. Fronzoni, M. Stener Article:1185

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    Regular Article

    Generalized gradient exchange functionals based on the gradient-regulated connection: a new member of the TCA family

    Éric Brémond, Diane Pilard, Ilaria Ciofini… Article:1184

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    Regular Article

    Modelization of vibrational spectra beyond the harmonic approximation from an iterative variation–perturbation scheme: the four conformers of the glycolaldehyde

    Philippe Carbonniere, Claude Pouchan Article:1183

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    Regular Article

    Computational modelling of de novo synthesis of Dibenzofuran: oxidative pathways of Pyrene and Benzodibenzofuran

    Ugo Cosentino, Demetrio Pitea, Giorgio Moro Article:1182

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    Regular Article

    Franck–Condon factors in curvilinear coordinates: the photoelectron spectrum of ammonia

    Amedeo Capobianco, Raffaele Borrelli, Canio Noce… Article:1181

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    Regular Article

    Improving the study of proton transfers between amino acid side chains in solution: choosing appropriate DFT functionals and avoiding hidden pitfalls

    Pedro J. Silva, Marta A. S. Perez, Natércia F. Brás… Article:1179

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    Regular Article

    Thermal and environmental effects on Oligothiophene low-energy singlet electronic excitations in dilute solution: a theoretical and experimental study

    Massimiliano Aschi, Andrea Amadei, Andrea Pellegrino… Article:1177

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    Regular Article

    Validation of a hybrid MD-SCF coarse-grained model for DPPC in non-lamellar phases

    Antonio De Nicola, Ying Zhao, Toshihiro Kawakatsu… Article:1167
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