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2014 October 1 |
Computational insight into Wilkinson’s complex catalyzed [2 + 2 + 2] cycloaddition mechanism leading to pyridine formation |
Torres AntĂłn, Ă’scar
; Roglans i Ribas, Anna
; Pla i Quintana, Anna
; Luis Luis, Josep Maria
; SolĂ i Puig, Miquel
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2018 June 1 |
A Computational Study of the Intermolecular [2+2+2] Cycloaddition of Acetylene and C60 Catalyzed by Wilkinson’s Catalyst |
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2018 June 5 |
A Computational Study of the Intermolecular [2+2+2] Cycloaddition of Acetylene and C60 Catalyzed by Wilkinson’s Catalyst |
Artigas Ruf, Albert
; LledĂł Ponsati, AgustĂ
; Pla i Quintana, Anna
; Roglans i Ribas, Anna
; SolĂ i Puig, Miquel
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2020 February 15 |
A Computational Study of the Intermolecular [2+2+2] Cycloaddition of Acetylene and C60 Catalyzed by Wilkinson’s Catalyst |
Artigas Ruf, Albert
; LledĂł Ponsati, AgustĂ
; Pla i Quintana, Anna
; Roglans i Ribas, Anna
; SolĂ 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
; LledĂł Ponsati, AgustĂ
; Pla i Quintana, Anna
; Roglans i Ribas, Anna
; SolĂ i Puig, Miquel
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2017 November 17 |
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
; GĂĽell 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
; GĂĽell 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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2016 December 5 |
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.
; CarbĂł-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.
; CarbĂł-Dorca, Ramon
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2018 June 1 |
Critical thoughts on computing atom condensed Fukui functions |
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2018 June 5 |
Critical thoughts on computing atom condensed Fukui functions |
Bultinck, Patrick
; Fias, Stijn
; Alsenoy, Christian van
; Ayers, Paul W.
; CarbĂł-Dorca, Ramon
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2020 February 15 |
Critical thoughts on computing atom condensed Fukui functions |
Bultinck, Patrick
; Fias, Stijn
; Alsenoy, Christian van
; Ayers, Paul W.
; CarbĂł-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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2012 September 1 |
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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A density functional study of the spin state energetics of polypyrazolylborato complexes of first-row transition metals |
Gruden-Pavlović, Maja
; Stepanović, Stepan
; Perić, M.
; GĂĽell Serra, Mireia
; Swart, Marcel
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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.
; GĂĽell Serra, Mireia
; Swart, Marcel
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Density functional study of ternary FexCoy Niz (x + y + z = 7) clusters |
Guzmán-RamĂrez, Gregorio
; Salvador Sedano, Pedro
; Robles, Juvencio
; Vega, Andrés
; Aguilera-Granja, Faustino
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2013 |
Density functional study of ternary FexCoy Niz (x + y + z = 7) clusters |
Guzmán-RamĂrez, Gregorio
; Salvador Sedano, Pedro
; Robles, Juvencio
; Vega, Andrés
; Aguilera-Granja, Faustino
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2023 October 9 |
Density functional theory to the rescue of transition-metal chemistry |
Martins, Frederico F.
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Description and solution of an unreported intrinsic bias in photon mapping density estimation with constant kernel |
GarcĂa Hernandez, RubĂ©n JesĂşs
; Ureña, Carlos
; Sbert, Mateu
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