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Electronic structure

Llistar Títols per Matèria "Electronic structure"

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doc icon DUGiDocs 2002 Are the maximum hardness and minimum polarizability principles always obeyed in nontotally symmetric vibrations? Torrent Sucarrat, Miquel ; Luis Luis, Josep Maria ; Duran i Portas, Miquel ; Solà i Puig, Miquel
out url icon Recercat Are the maximum hardness and minimum polarizability principles always obeyed in nontotally symmetric vibrations? Torrent Sucarrat, Miquel ; Luis Luis, Josep Maria ; Duran i Portas, Miquel ; Solà i Puig, Miquel
out url icon Recercat The aromatic fluctuation index (FLU): a new aromaticity index based on electron delocalization Matito i Gras, Eduard ; Duran i Portas, Miquel ; Solà i Puig, Miquel
doc icon DUGiDocs 2005 The aromatic fluctuation index (FLU): a new aromaticity index based on electron delocalization Matito i Gras, Eduard ; Duran i Portas, Miquel ; Solà i Puig, Miquel
out url icon Recercat The aromatic fluctuation index (FLU): a new aromaticity index based on electron delocalization Matito i Gras, Eduard ; Duran i Portas, Miquel ; Solà i Puig, Miquel
out url icon Recercat 1 juny 2018 The aromatic fluctuation index (FLU): a new aromaticity index based on electron delocalization
out url icon Recercat 5 juny 2018 The aromatic fluctuation index (FLU): a new aromaticity index based on electron delocalization Matito i Gras, Eduard ; Duran i Portas, Miquel ; Solà i Puig, Miquel
doc icon DUGiDocs 7 maig 2018 Computational chemistry applied to hydrocarbon functionalization by iron catalysts, oxidation state characterization, and electrides design Postils Ribó, Verònica
out url icon Recercat Critical analysis and extension of the Hirshfeld atoms in molecules Bultinck, Patrick ; Van Alsenoy, Christian ; Ayers, Paul W. ; Carbó-Dorca, Ramon
doc icon DUGiDocs 2007 Critical analysis and extension of the Hirshfeld atoms in molecules Bultinck, Patrick ; Alsenoy, Christian van ; Ayers, Paul W. ; Carbó-Dorca, Ramon
out url icon Recercat 1 juny 2018 Critical analysis and extension of the Hirshfeld atoms in molecules
out url icon Recercat 5 juny 2018 Critical analysis and extension of the Hirshfeld atoms in molecules Bultinck, Patrick ; Alsenoy, Christian van ; Ayers, Paul W. ; Carbó-Dorca, Ramon
out url icon Recercat 15 febrer 2020 Critical analysis and extension of the Hirshfeld atoms in molecules Bultinck, Patrick ; Alsenoy, Christian van ; Ayers, Paul W. ; Carbó-Dorca, Ramon
out url icon DUGiDocs 9 octubre 2023 Density functional theory to the rescue of transition-metal chemistry Martins, Frederico F.
out url icon Recercat Development of new tools for local electron distribution analysis Ramos-Cordoba, Eloy
doc icon DUGiDocs 11 abril 2014 Development of new tools for local electron distribution analysis Ramos Cordoba, Eloy
doc icon DUGiDocs 2006 Erratum: "The aromatic fluctuation index (FLU): a new aromaticity index based on electron delocalization" [J. Chem Phys. 122, 014109 (2005)] Matito i Gras, Eduard ; Duran i Portas, Miquel ; Solà i Puig, Miquel
out url icon Recercat Erratum: "The aromatic fluctuation index (FLU): a new aromaticity index based on electron delocalization" [J. Chem Phys. 122, 014109 (2005)] Matito i Gras, Eduard ; Duran i Portas, Miquel ; Solà i Puig, Miquel
out url icon Recercat Erratum: "The aromatic fluctuation index (FLU): a new aromaticity index based on electron delocalization" [J. Chem Phys. 122, 014109 (2005)] Matito i Gras, Eduard ; Duran i Portas, Miquel ; Solà i Puig, Miquel
out url icon Recercat Local spin analysis and chemical bonding Ramos-Cordoba, Eloy ; Salvador Sedano, Pedro ; Reiher, Markus
doc icon DUGiDocs 4 novembre 2013 Local spin analysis and chemical bonding Ramos Cordoba, Eloy ; Salvador Sedano, Pedro ; Reiher, Markus
out url icon Recercat The response of the electronic structure to electronic excitation and double bond torsion in fulvene: A combined QTAIM, stress tensor and MO perspective Jenkins, Samantha ; Blancafort San José, Lluís ; Kirk, Steven R ; Bearpark, Michael J.
doc icon DUGiDocs 2014 The response of the electronic structure to electronic excitation and double bond torsion in fulvene: A combined QTAIM, stress tensor and MO perspective Jenkins, Samantha ; Blancafort San José, Lluís ; Kirk, Steven R ; Bearpark, Michael J.
doc icon DUGiDocs 2006 Selected configuration interaction with truncation energy error and application to the Ne atom Bunge, Carlos F.
out url icon Recercat Selected configuration interaction with truncation energy error and application to the Ne atom Bunge, Carlos F.
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Matèries


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