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25 octubre 2013 |
A complete guide on the influence of metal clusters in the diels-alder regioselectivity of Ih-C80 endohedral metallofullerenes |
Garcia Borrà s, Marc
; Osuna Oliveras, SÃlvia
; Luis Luis, Josep Maria
; Swart, Marcel
; Solà i Puig, Miquel
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A comprehensive study of olefin metathesis catalyzed by Ru-based catalysts |
Poater Teixidor, Albert
; Cavallo, Luigi
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A comprehensive study of olefin metathesis catalyzed by Ru-based catalysts |
Poater Teixidor, Albert
; Cavallo, Luigi
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1 juny 2018 |
A comprehensive study of olefin metathesis catalyzed by Ru-based catalysts |
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5 juny 2018 |
A comprehensive study of olefin metathesis catalyzed by Ru-based catalysts |
Poater Teixidor, Albert
; Cavallo, Luigi
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29 setembre 2015 |
A comprehensive study of olefin metathesis catalyzed by Ru-based catalysts |
Poater Teixidor, Albert
; Cavallo, Luigi
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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
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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
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1 juny 2018 |
A Computational Study of the Intermolecular [2+2+2] Cycloaddition of Acetylene and C60 Catalyzed by Wilkinson’s Catalyst |
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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, AgustÃ
; Pla i Quintana, Anna
; Roglans i Ribas, Anna
; Solà i Puig, Miquel
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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, AgustÃ
; Pla i Quintana, Anna
; Roglans i Ribas, Anna
; Solà i Puig, Miquel
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A Computational Study of the Intermolecular [2+2+2] Cycloaddition of Acetylene and C60 Catalyzed by Wilkinson’s Catalyst |
Artigas Ruf, Albert
; Lledó Ponsati, AgustÃ
; Pla i Quintana, Anna
; Roglans i Ribas, Anna
; Solà i Puig, Miquel
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17 novembre 2017 |
Computational study of nuclear magnetic shielding constants |
Castro Aguilera, Abril Carolina
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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
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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
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Correlation energy, correlated electron density, and exchange-correlation potential in some spherically confined atoms |
Vyboishchikov, Sergei F.
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5 desembre 2016 |
Correlation energy, correlated electron density, and exchange-correlation potential in some spherically confined atoms |
Vyboishchikov, Sergei F.
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Critical thoughts on computing atom condensed Fukui functions |
Bultinck, Patrick
; Fias, Stijn
; Van Alsenoy, Christian
; Ayers, Paul W.
; Carbó-Dorca, Ramon
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2007 |
Critical thoughts on computing atom condensed Fukui functions |
Bultinck, Patrick
; Fias, Stijn
; Alsenoy, Christian van
; Ayers, Paul W.
; Carbó-Dorca, Ramon
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1 juny 2018 |
Critical thoughts on computing atom condensed Fukui functions |
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5 juny 2018 |
Critical thoughts on computing atom condensed Fukui functions |
Bultinck, Patrick
; Fias, Stijn
; Alsenoy, Christian van
; Ayers, Paul W.
; Carbó-Dorca, Ramon
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15 febrer 2020 |
Critical thoughts on computing atom condensed Fukui functions |
Bultinck, Patrick
; Fias, Stijn
; Alsenoy, Christian van
; Ayers, Paul W.
; Carbó-Dorca, Ramon
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2005 |
Density functional energy decomposition into one- and two-atom contributions |
Vyboishchikov, Sergei F.
; Salvador Sedano, Pedro
; Duran i Portas, Miquel
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Density functional energy decomposition into one- and two-atom contributions |
Vyboishchikov, Sergei F.
; Salvador Sedano, Pedro
; Duran i Portas, Miquel
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Density functional study on UV/VIS spectra of copper-protein active sites: the effect of mutations |
Swart, Marcel
; Johansson, Mikael P.
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