Sfoglia per ???browse.type.metadata.discipline??? Chimica e Geologia
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
Towards a cost-effective modeling of fluorescence in the condensed phase
2023 Skoko, S; Micheletti, C; Grifoni, E; Egidi, F; Giovannini, T; Pucci, A; Cappelli, C
Towards an effective computational protocol for the study of radiation damage in DNA bases. H addition to thymine as a test case
1999 Jolibois, F.; Grand, A.; Cadet, J.; Adamo, C.; Barone, Vincenzo
Towards and Accurate Description of Anharmonic Infrared Spectra in Solution within the Polarizable Continuum Model: Reaction Field, Cavity Field and Nonequilibrium Effects
2011 Barone, Vincenzo; Bloino, Julien Roland Michel; Lipparini, Filippo; Cappelli, Chiara
Towards Eumelanin@Zeolite Hybrids: Pore-Size-Controlled 5,6-Dihydroxyindole Polymerization
2014 Prasetyanto, E. A.; Manini, Paola; Napolitano, Alessandra; Crescenzi, Orlando; D'Ischia, Marco; De Cola, L.
Towards In-Silica Screening of Molecule Permeation through Outer Membrane Channels in Gramm-Negative Bacteria
2017 Bodrenko, Igor V.; Acosta-Gutierrez, Silvia; D’Agostino, Tommaso; Salis, Samuele; Samanta, Susruta; Andrea Scorciapino, Mariano; Ceccarelli, Matteo
Towards Linear Scaling in Continuum Solvent Models: a New Iterative Procedure for Energies and Geometry Optimizations
1998 N., Rega; M., Cossi; Barone, Vincenzo
Towards the Design of Highly Selective Recognition Sites into Molecular Imprinting Polymers: a Computational Approach
2006 S., Monti; Cappelli, Chiara; S., Bronco; P., Giusti; G., Ciardelli
Towards the Grid design of the dynamics engine of a molecular simulator.
2006 Gervasi, O.; Laganà, A.; Crocchianti, S.; Pacifici, L.; Skouteris, Dimitrios
Towards the SMART workflow system for computational spectroscopy
2018 Licari, D.; Fusè, M.; Salvadori, A.; Tasinato, N.; Mendolicchio, M.; Mancini, G.; Barone, V.
Towards the Supramolecular Structure of Collagen: a Molecular Dynamics Approach
2005 S., Monti; S., Bronco; Cappelli, Chiara
Towards the understanding of the excited state behavior of nucleic acids: how solvent and stacking interactions modulate the structure and the reactivity of nucleobases excited state
2007 R., Improta; Barone, Vincenzo; F., Santoro
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