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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
out url icon Recercat 1 juny 2018 Ab initio benchmark study for the oxidative addition of CH4 to Pd: importance of basis-set flexibility and polarization
out url icon Recercat 5 juny 2018 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 Basis set and electron correlation effects on initial convergence for vibrational nonlinear optical properties of conjugated organic molecules Torrent Sucarrat, Miquel ; Solà i Puig, Miquel ; Duran i Portas, Miquel ; Luis Luis, Josep Maria ; Kirtman, Bernard
out url icon Recercat 15 febrer 2020 Basis set and electron correlation effects on initial convergence for vibrational nonlinear optical properties of conjugated organic molecules Torrent Sucarrat, Miquel ; Solà i Puig, Miquel ; Duran i Portas, Miquel ; Luis Luis, Josep Maria ; Kirtman, Bernard
doc icon DUGiDocs 25 març 2004 Basis set and electron correlation effects on initial convergence for vibrational nonlinear optical properties of conjugated organic molecules Torrent Sucarrat, Miquel ; Solà i Puig, Miquel ; Duran i Portas, Miquel ; Luis Luis, Josep Maria ; Kirtman, Bernard
doc icon DUGiDocs 1999 Basis set superposition error-counterpoise corrected potential energy surfaces : application to hydrogen peroxide ... X (X=F-, Cl-, Br-, Li+, Na+) complexes Daza, Martha C. ; Dobado, J. A. ; Molina Molina, José ; Salvador Sedano, Pedro ; Duran i Portas, Miquel ; Villaveces, José Luis
out url icon Recercat Basis set superposition error-counterpoise corrected potential energy surfaces : application to hydrogen peroxide ... X (X=F-, Cl-, Br-, Li+, Na+) complexes Daza, Martha C. ; Dobado, J. A. ; Molina Molina, José ; Salvador Sedano, Pedro ; Duran i Portas, Miquel ; Villaveces, José Luis
doc icon DUGiDocs 2005 Calculation of Franck-Condon factors including anharmonicity: simulation of the C2 H4+ X̃2B 3u←C2 H4X̃1 Ag band in the photoelectron spectrum of ethylene Luis Luis, Josep Maria ; Torrent Sucarrat, Miquel ; Solà i Puig, Miquel ; Bishop, David M. ; Kirtman, Bernard
out url icon Recercat Calculation of Franck-Condon factors including anharmonicity: simulation of the C2 H4+ X̃2B 3u←C2 H4X̃1 Ag band in the photoelectron spectrum of ethylene Luis Luis, Josep Maria ; Torrent Sucarrat, Miquel ; Solà i Puig, Miquel ; Bishop, David M. ; Kirtman, Bernard
doc icon DUGiDocs 1993 A comparative analysis of two methods for the calculation of electric-field-induced perturbations to molecular vibration Martí, Josep ; Bishop, David M.
out url icon Recercat A comparative analysis of two methods for the calculation of electric-field-induced perturbations to molecular vibration Martí, Josep ; Bishop, David M.
doc icon DUGiDocs 2003 Counterpoise-corrected geometries and harmonic frequencies of N-body clusters: application to (HF)n (n=3,4) Salvador Sedano, Pedro ; Szczȩśniak, Malgorzata M.
out url icon Recercat Counterpoise-corrected geometries and harmonic frequencies of N-body clusters: application to (HF)n (n=3,4) Salvador Sedano, Pedro ; Szczȩśniak, Malgorzata M.
doc icon DUGiDocs 1999 The effect of counterpoise correction and relaxation energy term to the internal rotation barriers: application to the BF3 ...NH3 and C2H4 ...SO2 dimers Salvador Sedano, Pedro ; Duran i Portas, Miquel
out url icon Recercat The effect of counterpoise correction and relaxation energy term to the internal rotation barriers: application to the BF3 ...NH3 and C2H4 ...SO2 dimers Salvador Sedano, Pedro ; Duran i Portas, Miquel
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
out url icon Recercat A new all-round density functional based on spin states and SN2 barriers Swart, Marcel ; Solà i Puig, Miquel ; Bickelhaupt, F. Matthias
out url icon Recercat A new all-round density functional based on spin states and SN2 barriers Swart, Marcel ; Solà i Puig, Miquel ; Bickelhaupt, F. Matthias
out url icon Recercat 1 juny 2018 A new all-round density functional based on spin states and SN2 barriers
out url icon Recercat 5 juny 2018 A new all-round density functional based on spin states and SN2 barriers Swart, Marcel ; Solà i Puig, Miquel ; Bickelhaupt, F. Matthias
out url icon Recercat 15 febrer 2020 A new all-round density functional based on spin states and SN2 barriers Swart, Marcel ; Solà i Puig, Miquel ; Bickelhaupt, F. Matthias
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