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Development, implementation and application of electronic structural descriptors to the analysis of the chemical bonding, aromaticity and chemical reactivity |
Matito i Gras, Eduard
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Electron delocalization and aromaticity in low-lying excited states of archetypal organic compounds |
Feixas Geronès, Ferran
; Vandenbussche, Jelle
; Bultinck, Patrick
; Matito i Gras, Eduard
; Solà i Puig, Miquel
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2011 |
Electron delocalization and aromaticity in low-lying excited states of archetypal organic compounds |
Feixas Geronès, Ferran
; Vandenbussche, Jelle
; Bultinck, Patrick
; Matito i Gras, Eduard
; Solà i Puig, Miquel
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2006 |
Electron localization function at the correlated level |
Matito i Gras, Eduard
; Silvi, Bernard
; Duran i Portas, Miquel
; Solà i Puig, Miquel
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Electron localization function at the correlated level |
Matito i Gras, Eduard
; Silvi, Bernard
; Duran i Portas, Miquel
; Solà i Puig, Miquel
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Electron Localization Function at the Correlated Level: A Natural Orbital Formulation |
Feixas Geronès, Ferran
; Matito i Gras, Eduard
; Duran i Portas, Miquel
; Solà i Puig, Miquel
; Silvi, Bernard
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2010 |
Electron Localization Function at the Correlated Level: A Natural Orbital Formulation |
Feixas Geronès, Ferran
; Matito i Gras, Eduard
; Duran i Portas, Miquel
; Solà i Puig, Miquel
; Silvi, Bernard
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15 febrer 2020 |
The electron-pair density distribution of the 1,3Πu excited states of H2 |
Mercero, J. M.
; Rodríguez-Mayorga, M.
; Rodríguez Mayorga, Mauricio
; Matito i Gras, Eduard
; Lopez, Xabier
; Ugalde, Jesus M.
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10 juliol 2016 |
The electron-pair density distribution of the 1,3Πu excited states of H2 |
Mercero, Jose M.
; Rodríguez-Mayorga, M.
; Rodríguez Mayorga, Mauricio
; Matito i Gras, Eduard
; Lopez, Xabier
; Ugalde, Jesús M.
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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
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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
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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
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14 maig 2024 |
Exploring the boundaries of aromaticity through computational analysis of excited states and complex molecular topologies |
Escayola Gordils, Sílvia
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Exploring the potential energy surface of E2P4 clusters (E=Group 13 element): The quest for inverse carbon-free sandwiches |
Castro Aguilera, Abril Carolina
; Osorio, Edison
; Cabellos, José Luis
; Cerpa, Erick
; Matito i Gras, Eduard
; Solà i Puig, Miquel
; Swart, Marcel
; Merino, Gabriel
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2014 |
Exploring the potential energy surface of E2P4 clusters (E=Group 13 element): The quest for inverse carbon-free sandwiches |
Castro Aguilera, Abril Carolina
; Osorio, Edison
; Cabellos, José Luis
; Cerpa, Erick
; Matito i Gras, Eduard
; Solà i Puig, Miquel
; Swart, Marcel
; Merino, Gabriel
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Local spins: improved Hilbert-space analysis |
Ramos-Cordoba, Eloy
; Matito i Gras, Eduard
; Salvador Sedano, Pedro
; Mayer, István
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2012 |
Local spins: improved Hilbert-space analysis |
Ramos Cordoba, Eloy
; Matito i Gras, Eduard
; Salvador Sedano, Pedro
; Mayer, István
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Molecular structures of M2N22- (M and N = B, Al, and Ga) clusters using the gradient embedded genetic algorithm |
Islas, Rafael
; Poater i Teixidor, Jordi
; Matito i Gras, Eduard
; Solà i Puig, Miquel
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2012 |
Molecular structures of M2N22- (M and N = B, Al, and Ga) clusters using the gradient embedded genetic algorithm |
Islas, Rafael
; Poater i Teixidor, Jordi
; Matito i Gras, Eduard
; Solà i Puig, Miquel
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New approximation to the third-order density : application to the calculation of correlated multicenter indices |
Feixas Geronès, Ferran
; Solà i Puig, Miquel
; Barroso, Juan Manuel
; Ugalde, Jesus M.
; Matito i Gras, Eduard
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New approximation to the third-order density: application to the calculation of correlated multicenter indices |
Feixas Geronès, Ferran
; Solà i Puig, Miquel
; Barroso, Juan Manuel
; Ugalde, Jesus M.
; Matito i Gras, Eduard
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2014 |
New approximation to the third-order density: application to the calculation of correlated multicenter indices |
Feixas Geronès, Ferran
; Solà i Puig, Miquel
; Barroso, Juan Manuel
; Ugalde, Jesús M.
; Matito i Gras, Eduard
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juny 2015 |
New Cu-based Dyes for application in Dye Sensitized Solar Cells (DSSC), Organic Light Emitting Diodes (OLEDs) and water splitting : an experimental and computational study |
Casademont Reig, Irene
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New Cu-based Dyes for application in Dye Sensitized Solar Cells (DSSC), Organic Light Emitting Diodes (OLEDs) and water splitting : an experimental and computational study |
Casademont Reig, Irene
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15 febrer 2020 |
Nine Question on Energy Decomposition Analysis |
Andrés, Juan
; Ayers, Paul W.
; Boto, Roberto A.
; Carbó-Dorca, Ramon
; Chermette, Henry
; Cioslowski, Jerzy
; Contreras-García, Julia
; Cooper, David L.
; Frenking, Gernot
; Gatti, Carlo
; Heidar-Zadeh, Farnaz
; Joubert, Laurent
; Martin Pendas, Ángel
; Matito i Gras, Eduard
; Mayer, István
; Misquitta, Alston J.
; Mo, Yirong
; Pilmé, Julien
; Popelier, Paul L.A.
; Rahm, Martin
; Ramos Cordoba, Eloy.
; Salvador Sedano, Pedro
; Schwarz, W.H. Eugen
; Shahbazian, Shant
; Silvi, Bernard
; Solà i Puig, Miquel
; Szalewicz, Krzysztof
; Tognetti, Vincent
; Weinhold, Frank
; Zins, Émilie-Laure
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