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Risultati 1 - 20 di 95 (tempo di esecuzione: 0.026 secondi).
Titolo Data di pubblicazione Autore(i) File
A chemical application of the algebraic concept of internal space 1-gen-1998 Granucci, Giovanni; P., CASSAM CHENAI; Y., Ellinger
A new method for deriving atomic charges and dipoles for n-alkanes: investigation of transferability and geometry-dependence 1-gen-1999 J., Delhommelle; Granucci, Giovanni; V., Brenner; P., Millie; A., Boutin; A. H., Fuchs
A surface hopping study of energy transfer in Na+Cd* collisions 1-gen-1996 Angeli, C; Granucci, Giovanni; Persico, Maurizio
A theoretical investigation of excited state acidity of phenol and cyanophenols 1-gen-2000 Granucci, Giovanni; J. T., Hynes; P., Millie; T. H., TRAN THI
A Theoretical Study for the Valence-Rydberg Interaction in Diatomic Molecules. Application to the NO beta Band System 1-gen-2004 E., Bustos; Granucci, Giovanni; Persico, Maurizio; A. M., Velasco; I., Martin; C., Lavin
Absorption oscillator strengths for vibronic transitions of npp Rydberg series in NO 1-gen-2010 VELASCO A., M; Lavin, C; Bustos, E; Martin, I; Granucci, Giovanni; Persico, Maurizio
Alignment of molecules in pulsed resonant laser fields 1-gen-2004 Granucci, Giovanni; Persico, Maurizio; P., VAN LEUVEN
An overview of nonadiabatic dynamics simulations methods, with focus on the direct approach versus the fitting of potential energy surfaces 1-gen-2014 Persico, Maurizio; Granucci, Giovanni
Are azobenzenophanes rotation-restricted? 1-gen-2005 C., Ciminelli; Granucci, Giovanni; Persico, Maurizio
Atomic charges for molecular dynamics calculations 1-gen-2000 J. P., Dognon; S., Durand; Granucci, Giovanni; B., Levy; P., Millie; C., Rabbe
Azobenzene as a photoregulator covalently attached to RNA: a quantum mechanics/molecular mechanics-surface hopping dynamics study 1-gen-2018 Mondal, Padmabati; Granucci, Giovanni; Rastädter, Dominique; Persico, Maurizio; Burghardt, Irene
Benzene-O2 interaction potential from ab initio calculations 1-gen-1993 Granucci, Giovanni; Persico, Maurizio
Can Azobenzene Photoisomerize When Chemisorbed on a Gold Surface? An Analysis of Steric Effects Based on Nonadiabatic Dynamics Simulations 1-gen-2015 Benassi, Enrico; Granucci, Giovanni; Persico, Maurizio; Corni, Stefano
Coherent excitation of wavepackets in two electronic states. Interference effects at an avoided crossing. 1-gen-1995 Granucci, Giovanni; Persico, Maurizio
Competing ultrafast intersystem crossing and internal conversion: a time resolved picture for the deactivation of 6-thioguanine 1-gen-2014 Martinez Fernandez, L.; Corral, I.; Granucci, Giovanni; Persico, Maurizio
Computational design of singlet fission biradicaloid chromophores 1-gen-2022 Accomasso, Davide; Persico, Maurizio; Granucci, Giovanni
Computational study of the excited states of bilirubin IX 1-gen-2005 Granucci, Giovanni; Mazzoni, M.; Persico, Maurizio; Toniolo, A.
Conical intersections in solution: a QM/MM study using floating occupation semiempirical configuration interaction wave functions 1-gen-2003 A., Toniolo; Granucci, Giovanni; T. J., Martinez
Critical appraisal of the fewest switches algorithm for surface hopping 1-gen-2007 Granucci, Giovanni; Persico, Maurizio
Decoding the molecular basis for the population mechanism of the triplet phototoxic precursors in UVA light-activated pyrimidine anticancer drugs 1-gen-2017 Martínez Fernández, Lara; Granucci, Giovanni; Pollum, Marvin; Crespo Hernández, Carlos; Persico, Maurizio; Corral Perez, Ines