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out url icon Recercat 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
out url icon Recercat 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
doc icon DUGiDocs 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
doc icon DUGiDocs 17 novembre 2017 Computational study of nuclear magnetic shielding constants Castro Aguilera, Abril Carolina
out url icon Recercat 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
doc icon DUGiDocs 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
out url icon Recercat Correlation energy, correlated electron density, and exchange-correlation potential in some spherically confined atoms Vyboishchikov, Sergei F.
doc icon DUGiDocs 5 desembre 2016 Correlation energy, correlated electron density, and exchange-correlation potential in some spherically confined atoms Vyboishchikov, Sergei F.
out url icon Recercat Critical thoughts on computing atom condensed Fukui functions Bultinck, Patrick ; Fias, Stijn ; Van Alsenoy, Christian ; Ayers, Paul W. ; Carbó-Dorca, Ramon
doc icon DUGiDocs 2007 Critical thoughts on computing atom condensed Fukui functions Bultinck, Patrick ; Fias, Stijn ; Alsenoy, Christian van ; Ayers, Paul W. ; Carbó-Dorca, Ramon
out url icon Recercat 1 juny 2018 Critical thoughts on computing atom condensed Fukui functions
out url icon Recercat 5 juny 2018 Critical thoughts on computing atom condensed Fukui functions Bultinck, Patrick ; Fias, Stijn ; Alsenoy, Christian van ; Ayers, Paul W. ; Carbó-Dorca, Ramon
out url icon Recercat 15 febrer 2020 Critical thoughts on computing atom condensed Fukui functions Bultinck, Patrick ; Fias, Stijn ; Alsenoy, Christian van ; Ayers, Paul W. ; Carbó-Dorca, Ramon
doc icon DUGiDocs 2005 Density functional energy decomposition into one- and two-atom contributions Vyboishchikov, Sergei F. ; Salvador Sedano, Pedro ; Duran i Portas, Miquel
out url icon Recercat Density functional energy decomposition into one- and two-atom contributions Vyboishchikov, Sergei F. ; Salvador Sedano, Pedro ; Duran i Portas, Miquel
out url icon Recercat Density functional study on UV/VIS spectra of copper-protein active sites: the effect of mutations Swart, Marcel ; Johansson, Mikael P.
doc icon DUGiDocs 1 setembre 2012 Density functional study on UV/VIS spectra of copper-protein active sites: the effect of mutations Swart, Marcel ; Johansson, Mikael P.
out url icon Recercat 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
doc icon DUGiDocs 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
out url icon Recercat 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
doc icon DUGiDocs 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
out url icon DUGiDocs 9 octubre 2023 Density functional theory to the rescue of transition-metal chemistry Martins, Frederico F.
out url icon Recercat Description and solution of an unreported intrinsic bias in photon mapping density estimation with constant kernel García Hernandez, Rubén Jesús ; Ureña, Carlos ; Sbert, Mateu
doc icon DUGiDocs 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
out url icon Recercat Design of dinuclear copper species with carboranylcarboxylate ligands: study of their steric and electronic effects Fontanet, Mònica ; Popescu, Adrian Radu ; Fontrodona, Xavier ; Rodríguez Pizarro, Montserrat ; Romero García, Isabel ; Teixidor, Francesc ; Viñas, Clara ; Aliaga Alcalde, Núria ; Ruiz, Eliseo
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