Sfoglia per Rivista CHEMICAL PHYSICS LETTERS
Calculation of frequency-dependent polarizabilities using coupled-cluster response theory
1994 Kobayashi, Rika; Koch, Henrik; Jrgensen, Poul
Comment on "The importance of high-order correlation effects for the CO-CO interaction potential" - [Chem. Phys. Lett. 314 (1999) 326]
2001 Pedersen, Tb; Fernandez, B; Koch, H
Comparison of conventional and hybrid density functional approaches. Cationic hydrides of first-row transition metals as a case study
1996 Barone, Vincenzo; Adamo, C; Mele, F.
Comparison of coupled-cluster and Brueckner coupled-cluster calculations of molecular properties
1993 Kobayashi, Rika; Koch, Henrik; Jørgensen, Poul; Lee, Timothy J.
Conformation and internal motions of dimethyl sulfate: A microwave spectroscopy study
2011 Favero, Laura B.; Evangelisti, Luca; Feng, Gang; Spada, Lorenzo; Caminati, Walther
Conformational analysis of 1,4-butanediol: A microwave spectroscopy study
2013 Evangelisti, Luca; Gou, Qian; Spada, Lorenzo; Feng, Gang; Caminati, Walther
Coriolis couplings in variational computations of vibrational spectra beyond the harmonic approximation: implementation and validation
2004 P., Carbonniere; Barone, Vincenzo
A coupled cluster calculation of the spectrum of urea
2001 de Meras, Amjs; Cuesta, Ig; Koch, H
Coupled cluster calculations of interaction energies in benzene-fluorobenzene van der Waals complexes
2007 Fernández, Berta; Pedersen, Thomas Bondo; Sánchez de Merás, Alfredo; Koch, Henrik
DENSITY-FUNCTIONAL APPROACH TO THE STRUCTURES AND EPR PARAMETERS OF OPEN-SHELL SYSTEMS - THE CASE OF FLUOROVINYL RADICALS
1993 Barone, Vincenzo; Adamo, C; Russo, N.
Density-functional-theory study of the electric-field-induced second harmonic generation (EFISHG) of pushpull phenylpolyenes in solution
2006 L., Ferrighi; L., Frediani; Cappelli, Chiara; P., Salek; H., Agren; T., Helgaker; K., Ruud
A direct atomic orbital driven implementation of the coupled cluster singles and doubles (CCSD) model
1994 Koch, Henrik; Christiansen, Ove; Kobayashi, Rika; Jørgensen, Poul; Helgaker, Trygve
Dynamic CCSD polarisabilities of CHF3 and CHCl3
1996 Kobayashi, Rika; Amos, Roger D.; Koch, Henrik; Jørgensen, Poul
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
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