Sfoglia per ???browse.type.metadata.discipline??? Chimica e Geologia
Exploring the maze of cycloserine conformers in the gas phase guided by microwave spectroscopy and quantum chemistry
2021 Alonso, E. R.; Fuse', M.; Leon, I.; Puzzarini, C.; Alonso, J. L.; Barone, V.
The extended CC2 model ECC2
2013 Myhre, Rolf Heilemann; Sánches De Merás, Alfredo M. J.; Koch, Henrik
Extending the Applicability of the Semi-experimental Approach by Means of "template Molecule" and "linear Regression" Models on Top of DFT Computations
2021 Melli, A.; Tonolo, F.; Barone, V.; Puzzarini, C.
Extending the molecular size in accurate quantum-chemical calculations: The equilibrium structure and spectroscopic properties of uracil
2011 C., Puzzarini; Barone, Vincenzo
Extending the perturbed matrix method beyond the dipolar approximation: comparison of different levels of theory
2018 Zanetti-Polzi, Laura; Del Galdo, Sara; Daidone, Isabella; D'Abramo, Marco; Barone, Vincenzo; Aschi, Massimiliano; Amadei, Andrea
Extending the Range of Computational Spectroscopy by QM/MM Approaches: Time-Dependent and Time-Independent Routes
2010 Barone, Vincenzo; Biczysko, M; Brancato, Giuseppe
Extension of the AMBER Force-Field for the Study of Large Nitroxides in Condensed Phases: An ab initio Parameterization
2010 E., Stendardo; A., Pedone; P., Cimino; M. C., Menziani; O., Crescenzi; Barone, Vincenzo
Extension of computational chemistry to the study of Lanthanide (III) ions in aqueous solution: implementation and validation of the continuum solvent approach
2000 Cosentino, U.; Villa, A.; Pitea, D.; Moro, G.; Barone, Vincenzo
Extension of the AMBER Force Field for Nitroxide Radicals and Combined QM/MM/PCM Approach to the Accurate Determination of EPR Parameters of DMPO-H in Solution
2013 Laura, Hermosilla; Giacomo, Prampolini; Paloma, Calle; José Manuel García de la, Vega; Brancato, Giuseppe; Barone, Vincenzo
Extension of the AMBER force field to cyclic alpha,alpha dialkylated peptides
2012 Grubisic, S; Brancato, Giuseppe; Pedone, A; Barone, Vincenzo
An extension of the grid empowered molecular simulator to quantum reactive scattering
2012 Rampino, Sergio; Faginas Lago, Noelia; Laganà, Antonio; Huarte-Larrañaga, Fermin
F429 Regulation of Tunnels in Cytochrome P450 2B4: A Top Down Study of Multiple Molecular Dynamics Simulations
2015 Mancini, Giordano; Zazza, Costantino
Fanconi anaemia proteins: major roles in cell protection against oxidative damage
2003 Pagano, G.; Youssoufian, H.; Anak, S. S.; Brunk, U. T.; Calzone, R.; Clarke, A. A.; Degan, P.; D'Ischia, M.; Dunster, C.; Giudice, A.; Iaccarino, M.; Hirsch-Kauffmann, M.; Kelly, F. J.; Lloret, A.; Malorni, W.; Manini, P.; Masella, R.; Nobili, B.; Pallardò, F. V.; Schweiger, M.; Vuttariello, E.; Youssoufian, G.; Zatterale, A.
Fanconi anemia (FA) and crosslinker sensitivity: Re-appraising the origins of FA definition
2015 Pagano, Giovanni; D'Ischia, Marco; Pallardó, Federico V.
Fast exploration of potential energy surfaces with a joint venture of quantum chemistry, evolutionary algorithms and unsupervised learning
2022 Mancini, Giordano; Fusè, Marco; Lazzari, Federico; Barone, Vincenzo
Fast noniterative orbital localization for large molecules
2006 Aquilante, Francesco; Bondo Pedersen, Thomas; Sánchez De Merás, Alfredo; Koch, Henrik
A fast redox-induced switching mechanism in a conformationally controllable molecular thread in solution
2010 Zazza, C; Mancini, Giordano; Amadei, A; Sanna, N; Aschi, M.
The Fate of Intranasally Instilled Silver Nanoarchitectures
2022 Zamborlin, Agata; Ermini, M. L.; Summa, M.; Giannone, Giulia; Frusca, V.; Mapanao Anna, Katrina; Debellis, D.; Bertorelli, R.; Voliani, Valerio
Ferrocenes with simple chiral substituents: An in-depth theoretical and experimental VCD and ECD study
2019 Patti, A.; Pedotti, S.; Mazzeo, G.; Longhi, G.; Abbate, Sergio; Paoloni, L.; Bloino, J.; Rampino, S.; Barone, V.
“Fifty shades” of black and red or how carboxyl groups fine tune eumelanin and pheomelanin properties
2016 Micillo, Raffaella; Panzella, Lucia; Koike, Kenzo; Monfrecola, Giuseppe; Napolitano, Alessandra; D'Ischia, Marco
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