Sfoglia per ???browse.type.metadata.discipline??? Chimica e Geologia
Fine tuning the intermolecular interactions of water clusters using dispersion-corrected density functional theory
2023 Ferretti, Alfonso; Canal, Laura; Sorodoc, Robert Andrei; Sinha, Sourab; Brancato, Giuseppe
Fine-tuning of atomic point charges: classical simulations of pyridine in different environments
2017 Macchiagodena, Marina; Pagliai, Marco; Del Frate, Gianluca; Mancini, Giordano; Barone, Vincenzo
Finite elements molecular surfaces in continuum solvent models for large chemical systems
2002 Scalmani, G.; Rega, N.; Cossi, M.; Barone, Vincenzo
The first 5,6-dihydroxyindole tetramer by oxidation of 5,5',6,6'-tetrahydroxy-2,4'-biindolyl and an unexpected issue of positional reactivity en route to eumelanin-related polymers
2007 Panzella, Lucia; Pezzella, Alessandro; Napolitano, Alessandra; D'Ischia, Marco
First principle simulation of vibrationally resolved A2 B1←X2 A1 electronic transition of phenyl radical
2009 Biczysko, M.; Bloino, J.; Barone, Vincenzo
First synthetic entry to the trimer stage of 5,6-dihydroxyindole polymerization: ortho-alkynylaniline-based access to the missing 2,7':2',7''-triindole
2010 Capelli, Luigia; Manini, Paola; Pezzella, Alessandro; D'Ischia, Marco
First-order one-electron properties in the integral-direct coupled cluster singles and doubles model
1997 Halkier, Asger; Koch, Henrik; Christiansen, Ove; Jørgensen, Poul; Helgaker, Trygve
First-principle molecular dynamics of the Berry pseudorotation: insights on 19F NMR in SF4
2004 M., Pavone; Barone, Vincenzo; I., Ciofini; C., Adamo
First-row transition-metal hydrides: A challenging playground for new theoretical approaches
1997 Barone, Vincenzo; Adamo, C.
Flexible and Comprehensive Implementation of MD-PMM Approach in a General and Robust Code
2017 CARRILLO PARRAMON, Oliver; Del Galdo, Sara; Aschi, Massimiliano; Mancini, Giordano; Amadei, Andrea; Barone, Vincenzo
Fluorescence spectra of organic dyes in solution: a time dependent multilevel approach
2011 Barone, Vincenzo; Bloino, J.; Monti, S.; Pedone, A.; Prampolini, G.
A fluorescent molecular rotor showing vapochromism, aggregation-induced emission, and environmental sensing in living cells
2016 Koenig, Matthias; Storti, Barbara; Bizzarri, Ranieri; Guldi, Dirk M.; Brancato, Giuseppe; Bottari, Giovanni
Fluorination effects on the shapes of complexes of water with ethers: A rotational study of trifluoroanisole-water
2014 Gou, Qian; Spada, Lorenzo; Vallejo-López, Montserrat; Kang, Lu; Novick, Stewart E.; Caminati, Walther
Fluorolabeling of the PPTase-Related Chemical Tags: Comparative Study of Different Membrane Receptors and Different Fluorophores in the Labeling Reactions
2020 Amodeo, Rosy; Convertino, Domenica; Calvello, Mariantonietta; Ceccarelli, Lorenzo; Bonsignore, Fulvio; Ravelli, Cosetta; Cattaneo, Antonino; Martini, Claudia; Luin, Stefano; Mitola, Stefania; Signore, Giovanni; Marchetti, Laura
FOLDED AND EXTENDED STRUCTURES OF HOMOOLIGOPEPTIDES FROM ALPHA,ALPHA-DIALKYLATED GLYCINES - A CONFORMATIONAL ENERGY COMPUTATION AND X-RAY-DIFFRACTION STUDY
1984 Benedetti, E; Toniolo, C; Hardy, P; Barone, Vincenzo; Bavoso, A; Diblasio, B; Grimaldi, P; Lelj, F; Pavone, V; Pedone, C; Bonora, Gm; Lingham, I.
Force Field Parametrization of Metal Ions from Statistical Learning Techniques
2018 Fracchia, Francesco; Del Frate, Gianluca; Mancini, Giordano; Rocchia, Walter; Barone, Vincenzo
Foreword
2018 Faginas Lago, N; Laganà, A; Rampino, S
Formation and evolution of C-C, C-O, C[double bond, length as m-dash]O and C-N bonds in chemical reactions of prebiotic interest
2022 Arias, Alejandro; Gómez, Sara; Rojas-Valencia, Natalia; Núñez-Zarur, Francisco; Cappelli, Chiara; Murillo-López, Juliana A; Restrepo, Albeiro
Formation of cross-linked adducts between guanine and thymine mediated by hydroxyl radical and one-electron oxidation: a theoretical study
2008 V., Labet; C., Morell; A., Grand; J., Cadet; P., Cimino; Barone, Vincenzo
Formation of nitriles and imines in the atmosphere of Titan: Combined crossed-beam and theoretical studies on the reaction dynamics of excited nitrogen atoms N(2D) with ethane
2010 Balucani, Nadia; Leonori, Francesca; Petrucci, Raffaele; Stazi, Massimiliano; Skouteris, Dimitris; Rosi, Marzio; Casavecchia, Piergiorgio
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