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S'han trobat 409 ítems

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Format	Data	Títol	Autor
Format	Data	Títol	Autor
	1 octubre 2014	Computational insight into Wilkinson’s complex catalyzed [2 + 2 + 2] cycloaddition mechanism leading to pyridine formation	Torres Antón, Òscar ; Roglans i Ribas, Anna ; Pla i Quintana, Anna ; Luis Luis, Josep Maria ; Solà i Puig, Miquel
	1 juny 2018	A Computational Study of the Intermolecular [2+2+2] Cycloaddition of Acetylene and C60 Catalyzed by Wilkinson’s Catalyst
	5 juny 2018	A Computational Study of the Intermolecular [2+2+2] Cycloaddition of Acetylene and C60 Catalyzed by Wilkinson’s Catalyst	Artigas Ruf, Albert ; Lledó Ponsati, Agustí ; Pla i Quintana, Anna ; Roglans i Ribas, Anna ; Solà i Puig, Miquel
	15 febrer 2020	A Computational Study of the Intermolecular [2+2+2] Cycloaddition of Acetylene and C60 Catalyzed by Wilkinson’s Catalyst	Artigas Ruf, Albert ; Lledó Ponsati, Agustí ; Pla i Quintana, Anna ; Roglans i Ribas, Anna ; Solà i Puig, Miquel
		A Computational Study of the Intermolecular [2+2+2] Cycloaddition of Acetylene and C60 Catalyzed by Wilkinson’s Catalyst	Artigas Ruf, Albert ; Lledó Ponsati, Agustí ; Pla i Quintana, Anna ; Roglans i Ribas, Anna ; Solà i Puig, Miquel
		Computational study of the spin-state energies and UV-Vis spectra of bis (1,4,7-triazacyclononane) complexes of some first-row transition metal cations	Zlatar, Matija ; Gruden-Pavlović, Maja ; Güell Serra, Mireia ; Swart, Marcel
	2013	Computational study of the spin-state energies and UV-Vis spectra of bis (1,4,7-triazacyclononane) complexes of some first-row transition metal cations	Zlatar, Matija ; Gruden-Pavlović, Maja ; Güell Serra, Mireia ; Swart, Marcel
		Correlation energy, correlated electron density, and exchange-correlation potential in some spherically confined atoms	Vyboishchikov, Sergei F.
	5 desembre 2016	Correlation energy, correlated electron density, and exchange-correlation potential in some spherically confined atoms	Vyboishchikov, Sergei F.
		Critical thoughts on computing atom condensed Fukui functions	Bultinck, Patrick ; Fias, Stijn ; Van Alsenoy, Christian ; Ayers, Paul W. ; Carbó-Dorca, Ramon
	2007	Critical thoughts on computing atom condensed Fukui functions	Bultinck, Patrick ; Fias, Stijn ; Alsenoy, Christian van ; Ayers, Paul W. ; Carbó-Dorca, Ramon
	1 juny 2018	Critical thoughts on computing atom condensed Fukui functions
	5 juny 2018	Critical thoughts on computing atom condensed Fukui functions	Bultinck, Patrick ; Fias, Stijn ; Alsenoy, Christian van ; Ayers, Paul W. ; Carbó-Dorca, Ramon
	15 febrer 2020	Critical thoughts on computing atom condensed Fukui functions	Bultinck, Patrick ; Fias, Stijn ; Alsenoy, Christian van ; Ayers, Paul W. ; Carbó-Dorca, Ramon
	2005	Density functional energy decomposition into one- and two-atom contributions	Vyboishchikov, Sergei F. ; Salvador Sedano, Pedro ; Duran i Portas, Miquel
		Density functional energy decomposition into one- and two-atom contributions	Vyboishchikov, Sergei F. ; Salvador Sedano, Pedro ; Duran i Portas, Miquel
		Density functional study on UV/VIS spectra of copper-protein active sites: the effect of mutations	Swart, Marcel ; Johansson, Mikael P.
	1 setembre 2012	Density functional study on UV/VIS spectra of copper-protein active sites: the effect of mutations	Swart, Marcel ; Johansson, Mikael P.
		A density functional study of the spin state energetics of polypyrazolylborato complexes of first-row transition metals	Gruden-Pavlović, Maja ; Stepanović, Stepan ; Perić, M. ; Güell Serra, Mireia ; Swart, Marcel
	2014	A density functional study of the spin state energetics of polypyrazolylborato complexes of first-row transition metals	Gruden-Pavlović, Maja ; Stepanović, Stepan ; Perić, M. ; Güell Serra, Mireia ; Swart, Marcel
		Density functional study of ternary FexCoy Niz (x + y + z = 7) clusters	Guzmán-Ramírez, Gregorio ; Salvador Sedano, Pedro ; Robles, Juvencio ; Vega, Andrés ; Aguilera-Granja, Faustino
	2013	Density functional study of ternary FexCoy Niz (x + y + z = 7) clusters	Guzmán-Ramírez, Gregorio ; Salvador Sedano, Pedro ; Robles, Juvencio ; Vega, Andrés ; Aguilera-Granja, Faustino
	9 octubre 2023	Density functional theory to the rescue of transition-metal chemistry	Martins, Frederico F.
		Description and solution of an unreported intrinsic bias in photon mapping density estimation with constant kernel	García Hernandez, Rubén Jesús ; Ureña, Carlos ; Sbert, Mateu
	2012	Description and solution of an unreported intrinsic bias in photon mapping density estimation with constant kernel	García Hernandez, Rubén Jesús ; Ureña, Carlos ; Sbert, Mateu

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