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Llistar Títols

S'han trobat 35 ítems

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Format	Data	Títol	Autor
Format	Data	Títol	Autor
	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
		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
		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
	1 juny 2018	Ab initio benchmark study for the oxidative addition of CH4 to Pd: importance of basis-set flexibility and polarization
	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
		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
	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
	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
	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
		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
	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
		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
	1993	A comparative analysis of two methods for the calculation of electric-field-induced perturbations to molecular vibration	Martí, Josep ; Bishop, David M.
		A comparative analysis of two methods for the calculation of electric-field-induced perturbations to molecular vibration	Martí, Josep ; Bishop, David M.
	2003	Counterpoise-corrected geometries and harmonic frequencies of N-body clusters: application to (HF)n (n=3,4)	Salvador Sedano, Pedro ; Szczȩśniak, Malgorzata M.
		Counterpoise-corrected geometries and harmonic frequencies of N-body clusters: application to (HF)n (n=3,4)	Salvador Sedano, Pedro ; Szczȩśniak, Malgorzata M.
	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
		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
	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
		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
		A new all-round density functional based on spin states and SN2 barriers	Swart, Marcel ; Solà i Puig, Miquel ; Bickelhaupt, F. Matthias
		A new all-round density functional based on spin states and SN2 barriers	Swart, Marcel ; Solà i Puig, Miquel ; Bickelhaupt, F. Matthias
	1 juny 2018	A new all-round density functional based on spin states and SN2 barriers
	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
	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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