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Mostrati risultati da 28 a 47 di 112
Titolo Data di pubblicazione Autori Tipo File
Coriolis couplings in variational computations of vibrational spectra beyond the harmonic approximation: implementation and validation 2004 BARONE, Vincenzo + 1.1 Articolo in rivista
A coupled cluster calculation of the spectrum of urea 2001 Koch, H + 1.1 Articolo in rivista
Coupled cluster calculations of interaction energies in benzene-fluorobenzene van der Waals complexes 2007 Koch, Henrik + 1.1 Articolo in rivista
DENSITY-FUNCTIONAL APPROACH TO THE STRUCTURES AND EPR PARAMETERS OF OPEN-SHELL SYSTEMS - THE CASE OF FLUOROVINYL RADICALS 1993 BARONE, Vincenzo + 1.1 Articolo in rivista
Density-functional-theory study of the electric-field-induced second harmonic generation (EFISHG) of pushpull phenylpolyenes in solution 2006 CAPPELLI, Chiara + 1.1 Articolo in rivista
A direct atomic orbital driven implementation of the coupled cluster singles and doubles (CCSD) model 1994 Koch, Henrik + 1.1 Articolo in rivista
Dynamic CCSD polarisabilities of CHF3 and CHCl3 1996 Koch, Henrik + 1.1 Articolo in rivista
Efficient parallel implementation of response theory: Calculations of the second hyperpolarizability of polyacenes 1996 Ruud, K.Koch, H. + 1.1 Articolo in rivista
Electronic, vibrational and environmental effects on the hyperfine coupling constants of nitroside radicals. H2NO as a case study 1996 BARONE, Vincenzo 1.1 Articolo in rivista
ESR FEATURES OF THE BICYCLOBUTYL RADICAL REVISITED - A COUNTERINTUITIVE ORDERING OF SHORT-RANGE AND LONG-RANGE ISOTROPIC HYPERFINE COUPLING-CONSTANTS 1995 BARONE, Vincenzo + 1.1 Articolo in rivista
Evidences of long lived cages in functionalized polymers: Effects on chromophore dynamic and spectroscopic properties 2014 DE MITRI, NICOLABARONE, Vincenzo + 1.1 Articolo in rivista
Excitation energies of BH, CH2 and Ne in full configuration interaction and the hierarchy CCS, CC2, CCSD and CC3 of coupled cluster models 1995 Koch, Henrik + 1.1 Articolo in rivista
Excitation energies of H2O, N2 and C2 in full configuration interaction and coupled cluster theory 1996 Koch, Henrik + 1.1 Articolo in rivista
Fine-tuning of atomic point charges: classical simulations of pyridine in different environments 2017 Macchiagodena, MarinaPagliai, MarcoDel Frate, GianlucaMancini, GiordanoBarone, Vincenzo 1.1 Articolo in rivista
First principle simulation of vibrationally resolved A2 B1←X2 A1 electronic transition of phenyl radical 2009 J. BLOINOBARONE, Vincenzo + 1.1 Articolo in rivista
Frequency-dependent first hyperpolarizabilities using coupled cluster quadratic response theory 1997 Christiansen, OveKoch, Henrik + 1.1 Articolo in rivista
Gauge invariance of the coupled cluster oscillator strength 1998 Koch, Henrik + 1.1 Articolo in rivista
The Hartree–Fock magnetizability of C60 1998 RUUD, KennethKoch, Henrik + 1.1 Articolo in rivista
Hydrogen-bonding between the hydrogen peroxide molecule and the hydroperoxy radical (H2O2-HO2): the global minimum 2004 BARONE, Vincenzo + 1.1 Articolo in rivista
Hyperfine coupling constants of dimethyl nitroxide in aqueous solution: Car-Parrinello molecular dynamics and discrete-continuum approaches 2004 BARONE, Vincenzo + 1.1 Articolo in rivista
Mostrati risultati da 28 a 47 di 112
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