Sfoglia per ???browse.type.metadata.discipline??? Chimica e Geologia
Toward a Quantum-Mechanical Description of 2D-IR Spectra of Solvated Systems: The Vibrational Mode Coupling within A Polarizable Continuum Model
2010 A., Biancardi; Cappelli, Chiara; Mennucci, B; R., Cammi
Toward a reliable computational support to the spectroscopic characterization of excited state intramolecular proton transfer: [2,2'-bipyridine]-3,3'-diol as a test case
2003 Barone, Vincenzo; Palma, A.; Sanna, N.
Toward ab-initio Anharmonic Vibrational Circular Dichroism Spectra in Condensed Phase
2012 Cappelli, Chiara; Bloino, J.; Lipparini, F.; Barone, Vincenzo
Toward an Accurate Modeling of Optical Rotation for Solvated Systems: Anharmonic Vibrational Contributions Coupled to the Polarizable Continuum Model
2012 Egidi, Franco; Barone, Vincenzo; Bloino, Julien; Cappelli, Chiara
Toward an effective and reliable representation of solvent effects in the study of biochemical systems
1999 Rega, N.; Cossi, M.; Barone, Vincenzo; Pomelli, C. S.; Tomasi, J.
Toward an effective yet reliable many-body computation of magnetic couplings in bisnitronyl nitroxide biradicals
2008 Barone, Vincenzo; I., Cacelli; A., Ferretti; M., Girlanda
Toward an integrated computational approach for the description of localized physico-chemical properties involving biomolecules
2008 Barone, Vincenzo; Brancato, Giuseppe; R., Improta
Toward an integrated computational approach to CW-ESR spectra of free radicals
2006 Barone, Vincenzo; A., Polimeno
Toward anharmonic computations of vibrational spectra for large molecular systems
2012 Barone, Vincenzo; Biczysko, M.; Bloino, J.; Borkowska Panek, M.; Carnimeo, I.; Panek, P.
Toward eco-compatible OLEDs: melanin-inspired design of electroluminescent organic platforms
2016 Criscuolo, Valeria; Manini, Paola; Pezzella, Alessandro; Crescenzi, Orlando; D’Ischia, Marco
Toward effective and reliable fluorescence energies in solution by a new state specific polarizable continuum model time dependent density functional theory approach
2007 R., Improta; G., Scalmani; M. J., Frisch; Barone, Vincenzo
Toward Fully Unsupervised Anharmonic Computations Complementing Experiment for Robust and Reliable Assignment and Interpretation of IR and VCD Spectra from Mid-IR to NIR: The Case of 2,3-Butanediol and trans-1,2-Cyclohexanediol
2020 Paoloni, L.; Mazzeo, G.; Longhi, G.; Abbate, S.; Fuse, M.; Bloino, J.; Barone, V.
Toward reliable adiabatic connection models free from adjustable parameters
1997 Adamo, C; Barone, Vincenzo
Toward reliable DF methods without adjustable parameters: the PBE0 model.
1999 Adamo, C.; Barone, Vincenzo
Toward spectroscopic accuracy for open-shell systems: Molecular structure and hyperfine coupling constants of H2CN, H2CP, NH2, and PH2 as test cases
2010 C., Puzzarini; Barone, Vincenzo
Toward spectroscopic accuracy for organic free radicals: Molecular structure, vibrational spectrum, and magnetic properties of F2NO
2008 C., Puzzarini; Barone, Vincenzo
Toward spectroscopic accuracy for the structures of large molecules at DFT cost : refinement and extension of the nano-LEGO approach
2023 Barone, Vincenzo; Ceselin, Giorgia; Lazzari, Federico; Tasinato, Nicola
Toward spectroscopic studies of biologically relevant systems: Vibrational spectrum of adenine as a test case for performances of long-range/dispersion corrected density functionals
2009 M., Biczysko; P., Panek; Barone, Vincenzo
Toward the design of alkynylimidazole fluorophores: computational and experimental characterization of spectroscopic features in solution and in poly(methyl methacrylate)
2015 Barone, V.; Bellina, F.; Biczysko, M.; Bloino, J.; Fornaro, T.; Latouche, C.; Lessi, M.; Marianetti, G.; Minei, P.; Panattoni, A.; Pucci, A.
Toward the detection of cyanoketene in the interstellar medium : new hints from quantum chemistry and rotational spectroscopy
2023 Ballotta, Bernardo; Marforio, Tainah D.; Rampino, Sergio; Martínez-Núñez, Emilio; Barone, Vincenzo; Melosso, Mattia; Bottoni, Andrea; Dore, Luca
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