Sfoglia per Chimica e Geologia
On the simulation of vibrationally resolved electronic spectra of medium-size molecules: The case of styryl substituted BODIPYs
2019 Fortino, M.; Bloino, J.; Collini, E.; Bolzonello, L.; Trapani, M.; Faglioni, F.; Pedone, A.
On the Stability of X2NO radicals (X=F,Cl,Br,I)
2009 C., Puzzarini; Barone, Vincenzo
On the temperature dependence of the rate coefficient of formation of C2+from C + CH+
2016 Rampino, Sergio; Pastore, Mariachiara; Garcia, Ernesto; Pacifici, Leonardo; Laganà, Antonio
On the time-dependent Lagrangian approach in quantum chemistry
1998 Pedersen, Thomas Bondo; Koch, Henrik
On the Transition from a Biomimetic Molecular Switch to a Rotary Molecular Motor
2021 Paolino, Marco; Giovannini, Tommaso; Manathunga, Madushanka; Latterini, Loredana; Zampini, Giulia; Pierron, Robin; Léonard, Jérémie; Fusi, Stefania; Giorgi, Gianluca; Giuliani, Germano; Cappelli, Andrea; Cappelli, Chiara; Olivucci, Massimo
One-step functionalization of mildly and strongly reduced graphene oxide with maleimide: An experimental and theoretical investigation of the Diels-Alder [4+2] cycloaddition reaction
2022 Ferretti, A.; Sinha, S.; Sagresti, L.; Araya-Hermosilla, E.; Prato, M.; Mattoli, V.; Pucci, A.; Brancato, G.
The ONIOM/PMM Model for Effective Yet Accurate Simulation of Optical and Chiroptical Spectra in Solution: Camphorquinone in Methanol as a Case Study
2020 Del Galdo, S.; Fuse', M.; Barone, V.
Optical Rotation Calculations for a Set of Pyrrole Compounds
2016 Haghdani, Shokouh; Gautun, Odd R.; Koch, Henrik; Åstrand, Per-Olof
Optical Rotation Calculations for Fluorinated Alcohols, Amines, Amides, and Esters
2016 Haghdani, Shokouh; Hoff, Bård Helge; Koch, Henrik; Åstrand, Per-Olof
Optical Rotation from Coupled Cluster and Density Functional Theory: The Role of Basis Set Convergence
2016 Haghdani, Shokouh; Åstrand, Per-Olof; Koch, Henrik
Optical rotatory dispersion of methyloxirane in aqueous solution: assessing the performance of density functional theory in combination with a fully polarizable QM/MM/PCM approach
2015 Egidi, Franco; Carnimeo, Ivan; Cappelli, Chiara
Optimal strokes for low Reynolds number swimmers : an example
2008 Alouges, François; De Simone, Antonio; Lefebvre, Aline
Optimized PAMAM coated magnetic nanoparticles for simultaneous hyperthermic treatment and contrast enhanced MRI diagnosis
2017 Boni, A.; Basini, A. M.; Capolupo, L.; Innocenti, C.; Corti, M.; Cobianchi, M.; Orsini, F.; Guerrini, A.; Sangregorio, C.; Lascialfari, A.
An Orbital Invariant Similarity Constrained Coupled Cluster Model
2019 Kjonstad, E. F.; Koch, H.
Order Parameters of a,?-diphenylpolyenes in a nematic Liquid Crystal from an Integrated Computational and 13C NMR Spectroscopic Approach
2006 C., Benzi; M., Cossi; Barone, Vincenzo; R., Tarroni; C., Zannoni
ORG/CTC-KN-01 Bridging the Gap between Theory and Experiment: Modeling Chiroptical Properties and Spectroscopies
2011 Egidi, Franco; Bloino, J; Cappelli, Chiara
Organic Functionalization and Optimal Coverage of a Silicon(111) Surface in Solvent: A Computational Study
2011 Barone, Vincenzo; I., Cacelli; A., Ferretti; S., Monti; G., Prampolini
Organic Selenium induces ferroptosis in pancreatic cancer cells
2023 Noe, R.; Inglese, N.; Romani, P.; Serafini, T.; Paoli, C.; Calciolari, B.; Fantuz, M.; Zamborlin, Agata; Surdo, N. C.; Spada, V.; Spacci, M.; Volta, S.; Ermini, M. L.; Di Benedetto, G.; Frusca, V.; Santi, C.; Lefkimmiatis, K.; Dupont, S.; Voliani, Valerio; Sancineto, L.; Carrer, A.
Organic solvent simulations under non-periodic boundary conditions: A library of effective potentials for the GLOB model
2015 Mancini, Giordano; Brancato, Giuseppe; Chandramouli, Balasubramanian; Barone, Vincenzo
ORIGIN AND FINE-TUNING OF THE STABILITY OF 5-COORDINATED PLATINUM(II) AND PALLADIUM(II) SPECIES - A QUANTUM-MECHANICAL STUDY
1995 Desmarais, N; Adamo, C; Panunzi, B; Barone, Vincenzo; Giovannitti, B.
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