Sfoglia per Chimica e Geologia
The energetic of (CH2F2)2 investigated by TDL IR spectroscopy and DFT computations: From collision induced relaxation of ro-vibrational transitions to non-covalent interactions
2015 Tasinato, Nicola; Turchetto, Arianna; Stoppa, Paolo; Charmet, Andrea Pietropolli; Giorgianni, Santi
Energies, structures and electronic properties of molecules in solution with the C-PCM solvation model
2003 Cossi, M.; Rega, N.; Scalmani, G.; Barone, Vincenzo
Energy-Based Molecular Orbital Localization in a Specific Spatial Region
2020 Giovannini, Tommaso; Koch, Henrik
Engineering polydopamine films with tailored behaviour for next-generation eumelanin-related hybrid devices
2013 Ambrico, M.; Ambrico, P. F.; Cardone, A.; Della Vecchia, Nicola Fyodor; Ligonzo, T.; Cicco, S. R.; Mastropasqua Talamo, M.; Napolitano, Alessandra; Augelli, V.; Farinola, G. M.; D'Ischia, Marco
Enhanced connectivity and mobility in liquid water : implications for the high density liquid structure and its onset
2023 Faccio, Chiara; Di Fonte, Nico; Daidone, Isabella; Zanetti-Polzi, Laura
Enhancing the accuracy of ab initio molecular dynamics by fine tuning of effective two-body interactions: acetonitrile as a test case
2021 Barbosa, N.; Pagliai, M.; Sinha, S.; Barone, V.; Alfe, D.; Brancato, G.
Enthalpies of formation of the benzyloxyl, benzylperoxyl, hydroxyphenyl radicals and related species on the potential energy surface for the reaction of toluene with the hydroxyl radical
2019 Ventura, O. N.; Kieninger, M.; Salta, Z.; Kosmas, A. M.; Barone, V.
Enthalpy of formation of carbocycles : a precise theoretical determination of experimentally imprecise measurements
2023 Salta, Zoi; Tasinato, Nicola; Liebman, Joel F.; Ventura, Oscar N.
Environmental and complexation effects on the structures and spectroscopic signatures of organic pigments relevant to cultural heritage: the case of alizarin and alizarin–Mg(ii)/Al(iii) complexes
2014 Luciano, Carta; Malgorzata, Biczysko; Bloino, JULIEN ROLAND MICHEL; Licari, Daniele; Barone, Vincenzo
Environmental and dynamical effects on the optical properties of molecular systems by time-independent and time-dependent approaches: Coumarin derivatives as test cases
2014 Barone, Vincenzo; Biczysko, MALGORZATA AGNIESZKA; Bloino, Julien; Carta, LUCIANO GIUSEPPE; Pedone, Alfonso
Environmental Effects in Computational Spectroscopy: Accuracy and Interpretations
2010 A., Pedone; M., Biczysko; Barone, Vincenzo
Environmental effects on the spectroscopic properties of gallic acid: a combined classical and quantum mechanical study
2005 Cappelli, Chiara; B., Mennucci; S., Monti
The Epoch of IGM heating by early sources of X-rays
2018 Eide, Marius B; Graziani, Luca; Ciardi, Benedetta; Feng, Yu; Kakiichi, Koki; Di Matteo, Tiziana
EPR Spectra of Organic Free Radicals in Solution from an Integrated Computational Approach
2007 Barone, Vincenzo; P., Cimino; M., Pavone
Equation-of-Motion MLCCSD and CCSD-in-HF Oscillator Strengths and Their Application to Core Excitations
2020 Folkestad, S. D.; Koch, H.
Errata: On the calculation of infrared intensities in solution within the Polarizable Continuum Model
2002 R., Cammi; Cappelli, Chiara; S., Corni; J., Tomasi
Erratum: "Effective method to compute Franck-Condon integrals for optical spectra of large molecules in solution" [J. Chem. Phys. 126, 084509 (2007)]
2007 Santoro, F.; Improta, R.; Lami, A.; Bloino, J.; Barone, Vincenzo
Erratum: Communication: X-ray absorption spectra and core-ionization potentials within a core-valence separated coupled cluster framework (Journal Of Chemical Physics (2015) 143 (181103))
2016 Coriani, Sonia; Koch, Henrik
Erratum: The Italian national project of astrobiology-life in space-origin, presence, persistence of life in space, from molecules to extremophiles (Astrobiology (2020) 20:5 (580-582) DOI: 10.1089/ast.2020.2247)
2020 Onofri, S.; Balucani, N.; Barone, V.; Benedetti, P.; Billi, D.; Balbi, A.; Brucato, J. R.; Cobucci-Ponzano, B.; Costanzo, G.; Rocca, N. L.; Moracci, M.; Saladino, R.; Vladilo, G.; Albertini, N.; Battistuzzi, M.; Bloino, J.; Botta, L.; Casavecchia, P.; Cassaro, A.; Claudi, R.; Cocola, L.; Coduti, A.; Di Donato, P.; Di Mauro, E.; Dore, L.; Falcinelli, S.; Fulle, M.; Ivanovski, S.; Lombardi, A.; Mancini, G.; Maris, M.; Maurelli, L.; Murante, G.; Negri, R.; Pacelli, C.; Pagano, I.; Piccinino, D.; Poletto, L.; Prantera, G.; Puzzarini, C.; Rampino, S.; Ripa, C.; Rosi, M.; Sanna, M.; Selbmann, L.; Silva, L.; Skouteris, D.; Strazzulli, A.; Tasinato, N.; Timperio, A. M.; Tozzi, A.; Tozzi, G. P.; Trainotti, L.; Ugliengo, P.; Vaccaro, L.; Zucconi, L.
Erratum: “Density-functional and electron correlated study of five linear birefringences—Kerr, Cotton–Mouton, Buckingham, Jones and magnetoelectric—in gaseous benzene” J. Chem. Phys. 121, 8814 2004; “Density-functional study of electric and magnetic properties of hexafluorobenzene in the vapor phase” J. Chem. Phys. 122, 234314 2005; and “A computational study of some electric and magnetic properties of gaseous BF3 and BCl3” J. Chem. Phys. 123, 114307 2005
2008 Rizzo, A; Cappelli, Chiara; Jansík, B; Jonsson, D; Salek, P; Coriani, S; Ågren, A; Wilson, D. J. D.; Helgaker, T; JUNQUERA HERNÁNDEZ, J. M.; SÁNCHEZ DE MERÁS, A. M. J.; SÁNCHEZ MARÍN, J.
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