Sfoglia per ???browse.type.metadata.discipline??? Chimica e Geologia
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.
The infrared and vibrational circular dichroism spectra of (S)proline in water: an ab initio study
2005 Cappelli, Chiara; S., Monti; A., Rizzo
Infrared Linear Dichroism in Stretched Films: Quantum Mechanical Approach Within the Polarizable Continuum Model
2005 Cappelli, Chiara; S., Corni; B., Mennucci; J., Tomasi; R., Cammi
Infrared spectra, integrated band intensities, and anharmonic force field of H2C=CHF
2009 Stoppa, Paolo; Pietropolli Charmet, Andrea; Tasinato, Nicola; Giorgianni, Santi; Gambi, Alberto
The infrared spectrum of water. Basis set dependence at the single and double excitation coupled cluster (CCSD) level of theory
1988 Koch, Henrik; Scuseria, Gustavo E.; Scheiner, Andrew C.; Schaefer III, Henry F.
INHIBITION OF MUSHROOM TYROSINASE AND SOYBEAN LIPOXYGENASE BY REGIOLONE, A PHENOLIC COMPOUND FROM WALNUT HUSKS: A NEW POTENTIAL ADDITIVE FOR PREVENTION OF OXIDATIVE DETERIORATION OF FOOD
2015 Panzella, L.; Napolitano, A.; D'Ischia, M.
Inhibition of neuronal nitric oxide synthase by 6-nitrocatecholamines, putative reaction products of nitric oxide with catecholamines under oxidative stress conditions
2001 A., Palumbo; M., Astarita; D'Ischia, M.
Insights into structural and dynamical features of water at halloysite interfaces probed by DFT and classical molecular dynamics simulations
2016 Presti, Davide; Pedone, Alfonso; Mancini, Giordano; Duce, Celia; Tiné, Maria Rosaria; Barone, Vincenzo
Insights into the interaction between CH2F2 and titanium dioxide: DRIFT spectroscopy and DFT analysis of the adsorption energetics
2015 Scaranto, Jessica; Moro, Daniele; Tasinato, Nicola; Stoppa, Paolo; Giorgianni, Santi
Insights into the mechanism of action of plakortins, simple 1,2-dioxane antimalarials
2010 O., Taglialatela Scafati; E., Fattorusso; A., Romano; F., Scala; Barone, Vincenzo; P., Cimino; E., Stendardo; B., Catalanotti; M., Persico; C., Fattorusso
Integral direct calculation of CC2 excitation energies: singlet excited states of benzene
1996 Christiansen, Ove; Koch, Henrik; Jørgensen, Poul; Helgaker, Trygve
Integral-direct coupled cluster calculations of frequency-dependent polarizabilities, transition probabilities and excited-state properties
1998 Christiansen, Ove; Halkier, Asger; Koch, Henrik; Jørgensen, Poul; Helgaker, Trygve
The integral-direct coupled cluster singles and doubles model
1996 Koch, Henrik; De Merás, Alfredo Sánchez; Helgaker, Trygve; Christiansen, Ove
Integrated Approach for Modeling the Emission Fluorescence of 4-(N,N-Dimethylamino)benzonitrile in Polar Environments
2008 S., Carlotto; A., Polimeno; C., Ferrante; C., Benzi; Barone, Vincenzo
Integrated computational approach to vibrationally resolved electronic spectra: anisole as a test case
2008 Bloino, J.; Biczysko, M.; Crescenzi, O.; Barone, Vincenzo
An integrated computational approach for the modeling of CW-ESR spectra of free radicals in solution
2006 P., Cimino; A., Polimeno; Barone, Vincenzo
Integrated computational approach to modelling physico-chemical processes of biological and technological relevance
2008 Barone, Vincenzo
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