Sfoglia per Chimica e Geologia
Implementation and validation of a multi-purpose virtual spectrophotometer for large systems in complex environments
2012 Barone, Vincenzo; Baiardi, A.; Biczysko, M.; Bloino, J.; Cappelli, Chiara; Lipparini, F.
Implementation and validation of DFT-D for molecular vibrations and dynamics: The benzene dimer as a case study
2008 M., Pavone; N., Rega; Barone, Vincenzo
Implementation and validation of the Lacks-Gordon exchange functional in conventional density functional and adiabatic connection methods
1998 C., Adamo; Barone, Vincenzo
Implementation of a graphical user interface for the virtual multifrequency spectrometer: The VMS-Draw tool
2015 Licari, Daniele; Baiardi, Alberto; Biczysko, MALGORZATA AGNIESZKA; Egidi, Franco; Latouche, Camille; Barone, Vincenzo
Implementation of electronic ground states and singlet and triplet excitation energies in coupled cluster theory with approximate triples corrections
2002 Hald, Kasper; Jørgensen, Poul; Christiansen, Ove; Koch, Henrik
Implementation of the ABC quantum mechanical reactive scattering program on the EGEE grid platform
2008 Skouteris, Dimitrios; A., Costantini; A., Lagana'; G., Sipos; A., Balasko; P., Kacsuk
An improved AMBER force field for α,α-dialkylated peptides: intrinsic and solvent-induced conformational preferences of model systems
2013 Sonja, Grubišić; Brancato, Giuseppe; Barone, Vincenzo
An improved study of HCO+ and He system: Interaction potential, collisional relaxation, and pressure broadening
2021 Tonolo, Francesca; Bizzocchi, Luca; Melosso, Mattia; Lique, F.; Dore, L.; Barone, Vincenzo; Puzzarini, Cristina
Improving performance of polarizable continuum model for study of large molecules in solution
1999 Rega, N.; Cossi, M.; Barone, Vincenzo
Improving the performances of the LIBS technique for the analysis of solid and liquid samples using noble metal nanoparticles
2022 Poggialini, Francesco
In search of phosphorus in astronomical environments : the reaction between the CP radical and methanimine
2021 Alessandrini, Silvia; Tonolo, Francesca; Puzzarini, Cristina
In silico design of graphene plasmonic hot-spots
2022 Bonatti, Luca; Nicoli, Luca; Giovannini, Tommaso; Cappelli, Chiara
In silico investigation of the interaction between the voltage-gated potassium channel Kv4.3 and its auxiliary protein KChIP1
2019 Catte, A.; Ferbel, L.; Bhattacharjee, N.; Jan Akhunzada, M.; D'Agostino, T.; Brancato, G.
In Silico Study of Molecular-Engineered Nanodevices: A Lockable Light-Driven Motor in Dichloromethane Solution
2013 Zazza, Costantino; Mancini, Giordano; Brancato, Giuseppe; Barone, Vincenzo
In vitro and in silico vibrational-rotational spectroscopic characterization of the next-generation refrigerant HFO-1123
2022 Tasinato, Nicola; Pietropolli Charmet, Andrea; Ceselin, Giorgia; Salta, Zoi; Stoppa, Paolo
In vivo prooxidant state in Werner syndrome (WS): results from 3 WS patients and 2 WS heterozygotes
2005 Pagano, G.; Zatterale, A.; Degan, P.; D'Ischia, Marco; Kelly, F. J.; Pallardo, F. V.; Calzone, R.; Castello, G.; Dunster, C.; Giudice, A.; Kilinc, Y.; Lloret, A.; Manini, Paola; Masella, R.; Vuttariello, E.; Warnau, M.
INCLUSION OF HARTREE-FOCK EXCHANGE IN DENSITY-FUNCTIONAL METHODS - HYPERFINE-STRUCTURE OF 2ND ROW ATOMS AND HYDRIDES
1994 Barone, Vincenzo
INCLUSION OF HARTREE-FOCK EXCHANGE IN THE DENSITY-FUNCTIONAL APPROACH - BENCHMARK COMPUTATIONS FOR DIATOMIC-MOLECULES CONTAINING H, B, C, N, O, AND F ATOMS
1994 Barone, Vincenzo
Inexpensive and accurate predictions of optical excitations in transition-metal complexes: the TDDFT/PBE0 route
2000 Adamo, C.; Barone, Vincenzo
Influence of base stacking on excited-state behavior of polyadenine in water, based on time-dependent density functional calculations
2007 Santoro, F; Barone, Vincenzo; Improta, R.
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