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Mostrati risultati da 21 a 40 di 113
Titolo Data di pubblicazione Autori File
Spin-orbit-activated interchannel coupling in the 3d photoionization of barium atoms 1-gen-2007 DECLEVA, PIETROde Simone, MONICATOFFOLI, DANIELE +
Density Functional Theory for the Photoionization Dynamics of Uracil. 1-gen-2007 TOFFOLI, DANIELEDECLEVA, PIETRO +
Recent advances in molecular photoionization by density functional theory based approaches 1-gen-2007 STENER, MAUROTOFFOLI, DANIELEFRONZONI, GIOVANNADECLEVA, PIETRO
Molecular frame and recoil frame photoelectron angular distributions from dissociative photoionization of NO2 1-gen-2007 TOFFOLI, DANIELE +
Automatic generation of potential energy and property surfaces of polyatomic molecules in normal coordinates 1-gen-2007 TOFFOLI, DANIELE +
Nondipolar effects in the photoionization dynamics of carbon tetrafluoride 1-gen-2008 TOFFOLI, DANIELEDECLEVA, PIETRO
A virtual vibrational self-consistent-field method for efficient calculation of molecular vibrational partition functions and thermal effects on molecular properties 1-gen-2008 TOFFOLI, DANIELE +
The dipole and non dipole parameters of the N K shell of the N2 molecule up to 80eV above threshold 1-gen-2008 TOFFOLI, DANIELEDECLEVA, PIETRO +
A Multicentric Approach to the Calculation of Non dipolar Effects in Molecular Photoemission 1-gen-2008 TOFFOLI, DANIELEDECLEVA, PIETRO
Vibrational contributions to indirect spin-spin coupling constants calculated via variational anharmonic approaches 1-gen-2008 TOFFOLI, DANIELE +
A hierarchy of potential energy surfaces constructed from energies and energy derivatives calculated on grids 1-gen-2009 TOFFOLI, DANIELE +
Potential energy surfaces for vibrational structure calculations from a multiresolution adaptive density-guided approach: Implementation and test calculations 1-gen-2009 TOFFOLI, DANIELE +
An adaptive density-guided approach for the generation of potential energy surfaces of polyatomic molecules 1-gen-2009 TOFFOLI, DANIELE +
Partial photoionization cross sections of C60 and C70: a gas versus adsorbed phase comparison 1-gen-2010 FRONZONI, GIOVANNATOFFOLI, DANIELESTENER, MAURODECLEVA, PIETRO +
New formulation and implementation of vibrational self-consistent field theory 1-gen-2010 TOFFOLI, DANIELE +
Vibrational absorption spectra calculated from vibrational configuration interaction response theory using the Lanczos method 1-gen-2010 TOFFOLI, DANIELE +
Using electronic energy derivative information in automated potential energy surface construction for vibrational calculations 1-gen-2010 TOFFOLI, DANIELE +
Vibrational spectroscopy of hydrogen-bonded systems: Six-dimensional simulation of the IR spectrum of F -(H 2O) complex 1-gen-2011 TOFFOLI, DANIELE +
Valence electronic structure and conformational flexibility of Epichlorohydrin 1-gen-2011 DECLEVA, PIETROSTENER, MAUROFRONZONI, GIOVANNATOFFOLI, DANIELE +
Computational characterization of the HOMO-2 photoemission intensity oscillations in C60 1-gen-2011 TOFFOLI, DANIELESTENER, MAUROFRONZONI, GIOVANNADECLEVA, PIETRO
Mostrati risultati da 21 a 40 di 113
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