Sfoglia per Rivista CHEMICAL PHYSICS LETTERS
Efficient parallel implementation of response theory: Calculations of the second hyperpolarizability of polyacenes
1996 Norman, P.; Jonsson, D.; Ågren, H.; Dahle, P.; Ruud, K.; Helgaker, T.; Koch, H.
Electronic, vibrational and environmental effects on the hyperfine coupling constants of nitroside radicals. H2NO as a case study
1996 Barone, Vincenzo
ESR FEATURES OF THE BICYCLOBUTYL RADICAL REVISITED - A COUNTERINTUITIVE ORDERING OF SHORT-RANGE AND LONG-RANGE ISOTROPIC HYPERFINE COUPLING-CONSTANTS
1995 Barone, Vincenzo; Adamo, C; Grand, A.
Evidences of long lived cages in functionalized polymers: Effects on chromophore dynamic and spectroscopic properties
2014 Giacomo, Prampolini; Susanna, Monti; DE MITRI, Nicola; Barone, Vincenzo
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; Christiansen, Ove; Jørgensen, Poul; Olsen, Jeppe
Excitation energies of H2O, N2 and C2 in full configuration interaction and coupled cluster theory
1996 Christiansen, Ove; Koch, Henrik; Jørgensen, Poul; Olsen, Jeppe
Fine-tuning of atomic point charges: classical simulations of pyridine in different environments
2017 Macchiagodena, Marina; Pagliai, Marco; Del Frate, Gianluca; Mancini, Giordano; Barone, Vincenzo
First principle simulation of vibrationally resolved A2 B1←X2 A1 electronic transition of phenyl radical
2009 Biczysko, M.; Bloino, J.; Barone, Vincenzo
Frequency-dependent first hyperpolarizabilities using coupled cluster quadratic response theory
1997 Hättig, Christof; Christiansen, Ove; Koch, Henrik; Jørgensen, Poul
Gauge invariance of the coupled cluster oscillator strength
1998 Pedersen, Thomas Bondo; Koch, Henrik
The Hartree–Fock magnetizability of C60
1998 Ruud, Kenneth; Ågren, Hans; Helgaker, Trygve; Dahle, Pål; Koch, Henrik; Taylor, Peter R
Hydrogen-bonding between the hydrogen peroxide molecule and the hydroperoxy radical (H2O2-HO2): the global minimum
2004 M. E., Alikhani; Barone, Vincenzo
Hyperfine coupling constants of dimethyl nitroxide in aqueous solution: Car-Parrinello molecular dynamics and discrete-continuum approaches
2004 M., Pavone; C., Benzi; F., DE ANGELIS; Barone, Vincenzo
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
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
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.
Integral direct calculation of CC2 excitation energies: singlet excited states of benzene
1996 Christiansen, Ove; Koch, Henrik; Jørgensen, Poul; Helgaker, Trygve
Interactions between freons and aromatic molecules: The rotational spectrum of pyridine-difluoromethane
2014 Vallejo-López, Montserrat; Spada, Lorenzo; Gou, Qian; Lesarri, Alberto; Cocinero, Emilio J.; Caminati, Walther
Intrinsic and environmental effects in the physico-chemical properties of nitroxides. The case of 2-phenyl-4,4,5,5-tetramethyl-4,5-dihydro-1H-imidazol-1-oxyl-3-oxide
1999 DI MATTEO, A.; Adamo, C.; Cossi, M.; Rey, P.; Barone, Vincenzo
Linear superposition of optimized non-orthogonal Slater determinants for singlet states
1993 Koch, Henrik; Dalgaard, Esper
Legenda icone
- file ad accesso aperto
- file disponibili sulla rete interna
- file disponibili agli utenti autorizzati
- file non ad Accesso aperto
- file sotto embargo
- nessun file disponibile