Sfoglia per Chimica e Geologia
Integrated computational approach to modelling physico-chemical processes of biological and technological relevance
2008 Barone, Vincenzo
Integrated computational approaches for spectroscopic studies of molecular systems in the gas phase and in solution: Pyrimidine as a test case
2012 Biczysko, M.; Bloino, J.; Brancato, Giuseppe; Cacelli, I.; Cappelli, Chiara; Ferretti, A.; Lami, A.; Monti, S.; Pedone, A.; Prampolini, G.; Puzzarini, C.; Santoro, F.; Trani, F.; Villani, G.
Integrated computational strategies for UV/vis spectra of large molecules in solution
2007 Barone, Vincenzo; A., Polimeno
An integrated computational tool to model the broadening of absorption bands of flexible dyes in solution: cationic chromophores as test cases
2014 Benassi, Enrico; Cappelli, Chiara; Benedetta, Carlotti; Barone, Vincenzo
Integrated experimental and computational spectroscopy study on p-stacking interaction: the anisole dimer
2010 N., Schiccheri; M., Pasquini; G., Piani; G., Pietraperzia; M., Becucci; M., Biczysko; Barone, Vincenzo
An integrated experimental and quantum-chemical investigation on the vibrational spectra of chlorofluoromethane
2013 Andrea Pietropolli Charmet, ; Paolo, Stoppa; Tasinato, Nicola; Santi, Giorgianni; Barone, Vincenzo; Malgorzata, Biczysko; Bloino, JULIEN ROLAND MICHEL; Cappelli, Chiara; Ivan, Carnimeo; Cristina, Puzzarini
Integrated experimental and theoretical approach for the structural characterization of Hg2+aqueous solutions
2008 P., D'Angelo; V., Migliorati; Mancini, Giordano; Barone, Vincenzo; G., Chillemi
Integrated Multiscale Multilevel Approach to Open Shell Molecular Systems
2023 Giovannini, Tommaso; Marrazzini, Gioia; Scavino, Marco; Koch, Henrik; Cappelli, Chiara
Integrated NMR and computational study of push-pull NLO probes: interplay of solvent and structural effects
2011 Marini, Alberto; Macchi, Sara; Jurinovich, Sandro; Catalano, Donata; Mennucci, Benedetta
Integrated QM/MM approaches to the study of structure, dynamics and optical properties of molecules in complex environments
2015 DE MITRI, Nicola
Integrated QM/polarizable MM/continuum approaches to model chiroptical properties of strongly interacting solute-solvent systems
2016 Cappelli, Chiara
Integration of Quantum Chemistry, Statistical Mechanics, and Artificial Intelligence for Computational Spectroscopy: The UV–Vis Spectrum of TEMPO Radical in Different Solvents
2022 Falbo, Emanuele; Fusè, Marco; Lazzari, Federico; Mancini, Giordano; Barone, Vincenzo
Integration of theory, simulation, artificial intelligence and virtual reality: A four-pillar approach for reconciling accuracy and interpretability in computational spectroscopy
2021 Barone, V.; Puzzarini, C.; Mancini, G.
Interaction of anthralin with cysteine: a new entry into the chemistry of biologically active anthrones
1984 D'Ischia, M.; Privitera, A.; Prota., G.
INTERACTION OF CARBON-ATOMS WITH THE BASAL-PLANE OF GRAPHITE - A THEORETICAL-STUDY OF THE CHEMISORPTION ON MODEL FINITE CLUSTER COMPOUNDS
1987 Russo, N; Iaconis, E; Toscano, M; Barone, Vincenzo; Minichino, C.
Interaction of collagen with chlorosulphonated paraffin tanning agents: Fourier transform infrared spectroscopic analysis and molecular dynamics simulations
2013 Susanna, Monti; Emilia, Bramanti; Valentina Della, Porta; Massimo, Onor; Alessandro, D'Ulivo; Barone, Vincenzo
Interactions and reactivity in crystalline intermediates of mechanochemical cyclorhodation reactions
2024 Gómez, Sara; Gómez, Santiago; Rojas-Valencia, Natalia; Hernández, José G; Ardila-Fierro, Karen J; Gómez, Tatiana; Cárdenas, Carlos; Hadad, Cacier; Cappelli, Chiara; Restrepo, Albeiro
Interactions between alkanes and aromatic molecules: A rotational study of pyridine-methane
2014 Gou, Qian; Spada, Lorenzo; Vallejo-López, Montserrat; Lesarri, Alberto; Cocinero, Emilio J.; Caminati, Walther
Interactions between Carboxylic Acids and Heteroaromatics: A Rotational Study of Formic Acid-Pyridine
2016 Spada, Lorenzo; Gou, Qian; Giuliano, Barbara M.; Caminati, Walther
Interactions between freons and aromatic molecules: The rotational spectrum of pyridine-difluoromethane
2014 Vallejo-López, Montserrat; Spada, Lorenzo; Gou, Qian; Lesarri, Alberto; Cocinero, Emilio J.; Caminati, Walther
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