Sfoglia per Rivista CHEMICAL PHYSICS LETTERS
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
MCTDH calculations on the rigid OH radical moving along a (10,0) carbon nanotube
2013 Skouteris, Dimitrios; Lagana, A.
METHYL ADDITION TO ACETYLENE AND ETHYLENE FROM A DENSITY-FUNCTIONAL APPROACH
1995 Barone, Vincenzo; Orlandini, L.
Microsolvation of the Zn(II) ion in aqueous solution: A hybrid QM/MM MD approach using non-periodic boundary conditions
2008 Brancato, Giuseppe; N., Rega; Barone, Vincenzo
Microsolvation of uracil anion radical in aqueous solution: a QM/MM study
2010 Brancato, Giuseppe; Rega, N; Barone, Vincenzo
Molecular dynamics simulations in a NpT ensemble using non-periodic boundary conditions
2009 Brancato, Giuseppe; N., Rega; Barone, Vincenzo
Non-Born-Oppenheimer MCTDH calculations on the confined H2+ molecular ion
2010 Skouteris, Dimitris; Gervasi, Osvaldo; Laganà, Antonio
NON-EMPIRICAL CALCULATIONS ON THE CONFORMATION AND HYPERFINE-STRUCTURE OF THE SILYL RADICAL - INFLUENCE OF VIBRATIONAL EFFECTS
1979 Barone, Vincenzo; Douady, J; Ellinger, Y.
Non-periodic boundary conditions for ab initio molecular dynamics in condensed phase using localized basis functions
2006 N., Rega; Brancato, Giuseppe; Barone, Vincenzo
Nonadiabatic photodynamics of phenol on a realistic potential energy surface by a novel multilayer Gaussian MCTDH program
2015 Skouteris, Dimitrios; Barone, Vincenzo
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