Aproximació, Teoria de l’

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doc icon DUGiDocs 2004 Ab initio benchmark study for the oxidative addition of CH4 to Pd: importance of basis-set flexibility and polarization Theodoor De Jong, G. ; Solà i Puig, Miquel ; Visscher, Lucas T. ; Bickelhaupt, Friedrich Matthias
out url icon Recercat Ab initio benchmark study for the oxidative addition of CH4 to Pd: importance of basis-set flexibility and polarization Theodoor De Jong, G. ; Solà i Puig, Miquel ; Visscher, Lucas T. ; Bickelhaupt, F. Matthias
out url icon Recercat Ab initio benchmark study for the oxidative addition of CH4 to Pd: importance of basis-set flexibility and polarization Theodoor De Jong, G. ; Solà i Puig, Miquel ; Visscher, Lucas T. ; Bickelhaupt, F. Matthias
doc icon DUGiDocs 2002 Are the maximum hardness and minimum polarizability principles always obeyed in nontotally symmetric vibrations? Torrent Sucarrat, Miquel ; Luis Luis, Josep Maria ; Duran i Portas, Miquel ; Solà i Puig, Miquel
out url icon Recercat Are the maximum hardness and minimum polarizability principles always obeyed in nontotally symmetric vibrations? Torrent Sucarrat, Miquel ; Luis Luis, Josep Maria ; Duran i Portas, Miquel ; Solà i Puig, Miquel
doc icon DUGiDocs 2000 Determination of vibrational polarizabilities and hyperpolarizabilities using field-induced coordinates Luis Luis, Josep Maria ; Duran i Portas, Miquel ; Champagne, Benoît ; Kirtman, Bernard
out url icon Recercat Determination of vibrational polarizabilities and hyperpolarizabilities using field-induced coordinates Luis Luis, Josep Maria ; Duran i Portas, Miquel ; Champagne, Benoît ; Kirtman, Bernard
doc icon DUGiDocs 2001 Field-induced coordinates for the determination of dynamic vibrational nonlinear optical properties Luis Luis, Josep Maria ; Duran i Portas, Miquel ; Kirtman, Bernard
out url icon Recercat Field-induced coordinates for the determination of dynamic vibrational nonlinear optical properties Luis Luis, Josep Maria ; Duran i Portas, Miquel ; Kirtman, Bernard
doc icon DUGiDocs 2002 Initial convergence of the perturbation series expansion for vibrational nonlinear optical properties Torrent Sucarrat, Miquel ; Solà i Puig, Miquel ; Duran i Portas, Miquel ; Luis Luis, Josep Maria ; Kirtman, Bernard
out url icon Recercat Initial convergence of the perturbation series expansion for vibrational nonlinear optical properties Torrent Sucarrat, Miquel ; Solà i Puig, Miquel ; Duran i Portas, Miquel ; Luis Luis, Josep Maria ; Kirtman, Bernard
doc icon DUGiDocs 2003 Nuclear magnetic resonance chemical shifts with the statistical average of orbital-dependent model potentials in Kohn-Sham density functional theory Poater i Teixidor, Jordi ; Van Lenthe, Erik ; Baerends, Evert Jan
out url icon Recercat Nuclear magnetic resonance chemical shifts with the statistical average of orbital-dependent model potentials in Kohn-Sham density functional theory Poater i Teixidor, Jordi ; Van Lenthe, Erik ; Baerends, Evert Jan
doc icon DUGiDocs 1997 The relevance of the Laplacian of intracule and extracule density distributions for analyzing electron-electron interactions in molecules Fradera i Llinàs, Xavier ; Duran i Portas, Miquel ; Mestres i López, Jordi
out url icon Recercat The relevance of the Laplacian of intracule and extracule density distributions for analyzing electron-electron interactions in molecules Fradera i Llinàs, Xavier ; Duran i Portas, Miquel ; Mestres i López, Jordi
doc icon DUGiDocs 2007 Variational calculation of static and dynamic vibrational nonlinear optical properties Luis Luis, Josep Maria ; Torrent Sucarrat, Miquel ; Christiansen, Ove ; Kirtman, Bernard
out url icon Recercat Variational calculation of static and dynamic vibrational nonlinear optical properties Luis Luis, Josep Maria ; Torrent Sucarrat, Miquel ; Christiansen, Ove ; Kirtman, Bernard
doc icon DUGiDocs 2005 Variational calculation of vibrational linear and nonlinear optical properties Torrent Sucarrat, Miquel ; Luis Luis, Josep Maria ; Kirtman, Bernard
out url icon Recercat Variational calculation of vibrational linear and nonlinear optical properties Torrent Sucarrat, Miquel ; Luis Luis, Josep Maria ; Kirtman, Bernard
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