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Extent of charge separation and exciton delocalization for electronically excited states in a triphenylamine-C60 donor–acceptor conjugate: a combined molecular dynamics and TD-DFT study |
Martínez, Juan Pablo
; Osuna Oliveras, Sílvia
; Solà i Puig, Miquel
; Voityuk, Alexander A.
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2015 |
Extent of charge separation and exciton delocalization for electronically excited states in a triphenylamine-C60 donor–acceptor conjugate: a combined molecular dynamics and TD-DFT study |
Martínez López, Juan Pablo
; Osuna Oliveras, Sílvia
; Solà i Puig, Miquel
; Voityuk, Alexander A.
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The Frozen Cage Model: A Computationally Low-Cost Tool for Predicting the Exohedral Regioselectivity of Cycloaddition Reactions Involving Endohedral Metallofullerenes |
Garcia Borràs, Marc
; Romero Rivera, Adrián
; Osuna Oliveras, Sílvia
; Luis Luis, Josep Maria
; Swart, Marcel
; Solà i Puig, Miquel
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2012 |
The Frozen Cage Model: A Computationally Low-Cost Tool for Predicting the Exohedral Regioselectivity of Cycloaddition Reactions Involving Endohedral Metallofullerenes |
Garcia Borràs, Marc
; Romero Rivera, Adrián
; Osuna Oliveras, Sílvia
; Luis Luis, Josep Maria
; Swart, Marcel
; Solà i Puig, Miquel
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Full Exploration of the Diels–Alder Cycloaddition on Metallofullerenes M3N@C80 (M=Sc, Lu, Gd): The D5h versus Ih Isomer and the Influence of the Metal Cluster |
Osuna Oliveras, Sílvia
; Valencia, Ramón
; Rodríguez Fortea, Antonio
; Swart, Marcel
; Solà i Puig, Miquel
; Poblet, Josep M.
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Full Exploration of the Diels–Alder Cycloaddition on Metallofullerenes M3N@C80 (M=Sc, Lu, Gd): The D5h versus Ih Isomer and the Influence of the Metal Cluster |
Osuna Oliveras, Sílvia
; Valencia, Ramon
; Rodríguez Fortea, Antonio
; Swart, Marcel
; Solà i Puig, Miquel
; Poblet, Josep M.
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2012 |
Full Exploration of the Diels–Alder Cycloaddition on Metallofullerenes M3N@C80 (M=Sc, Lu, Gd): The D5h versus Ih Isomer and the Influence of the Metal Cluster |
Osuna Oliveras, Sílvia
; Valencia, Ramon
; Rodríguez Fortea, Antonio
; Swart, Marcel
; Solà i Puig, Miquel
; Poblet, Josep M.
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Interplay between R513 methylation and S516 phosphorylation of the cardiac voltage-gated sodium channel |
Beltrán-Álvarez, Pedro
; Feixas Geronès, Ferran
; Osuna Oliveras, Sílvia
; Díaz-Hernández, Rubí
; Brugada, Ramon
; Pagans i Lista, Sara
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2015 |
Interplay between R513 methylation and S516 phosphorylation of the cardiac voltage-gated sodium channel |
Beltrán Álvarez, Pedro
; Feixas Geronès, Ferran
; Osuna Oliveras, Sílvia
; Díaz Hernández, Rubí
; Brugada, Ramon
; Pagans i Lista, Sara
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The key role of aromaticity in the structure and reactivity of C60 and endohedral metallofullerenes |
Garcia Borràs, Marc
; Luis Luis, Josep Maria
; Solà i Puig, Miquel
; Osuna Oliveras, Sílvia
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5 juny 2018 |
The key role of aromaticity in the structure and reactivity of C60 and endohedral metallofullerenes |
Garcia Borràs, Marc
; Luis Luis, Josep Maria
; Solà i Puig, Miquel
; Osuna Oliveras, Sílvia
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15 febrer 2020 |
The key role of aromaticity in the structure and reactivity of C60 and endohedral metallofullerenes |
Garcia Borràs, Marc
; Luis Luis, Josep Maria
; Solà i Puig, Miquel
; Osuna Oliveras, Sílvia
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1 novembre 2017 |
The key role of aromaticity in the structure and reactivity of C60 and endohedral metallofullerenes |
Garcia Borràs, Marc
; Luis Luis, Josep Maria
; Solà i Puig, Miquel
; Osuna Oliveras, Sílvia
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Maximum aromaticity as a guiding principle for the most suitable hosting cages in endohedral metallofullerenes |
Garcia Borràs, Marc
; Osuna Oliveras, Sílvia
; Swart, Marcel
; Luis Luis, Josep Maria
; Solà i Puig, Miquel
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2013 |
Maximum aromaticity as a guiding principle for the most suitable hosting cages in endohedral metallofullerenes |
Garcia Borràs, Marc
; Osuna Oliveras, Sílvia
; Swart, Marcel
; Luis Luis, Josep Maria
; Solà i Puig, Miquel
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Molecular dynamics explorations of active site structure in designed and evolved enzymes |
Osuna Oliveras, Sílvia
; Jiménez-Osés, Gonzalo
; Noey, Elizabeth L.
; Houk, Kendall N.
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2015 |
Molecular dynamics explorations of active site structure in designed and evolved enzymes |
Osuna Oliveras, Sílvia
; Jiménez-Osés, Gonzalo
; Noey, Elizabeth L.
; Houk, Kendall N.
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Molecular Dynamics Simulations of experimentally-evolved halohydrin dehalogenase enzymes for the synthesis of Lipitor |
Estévez Gay, Miquel
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setembre 2016 |
Molecular Dynamics Simulations of experimentally-evolved halohydrin dehalogenase enzymes for the synthesis of Lipitor |
Estévez Gay, Miquel
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19 setembre 2023 |
Multiscalar strategies for the characterization of engineered P450 enzymes |
Soler i Parpal, Jordi
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Rationalizing the relative abundances of trimetallic nitride template-based endohedral metallofullerenes from aromaticity measures |
Garcia Borràs, Marc
; Osuna Oliveras, Sílvia
; Luis Luis, Josep Maria
; Solà i Puig, Miquel
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Rationalizing the relative abundances of trimetallic nitride template-based endohedral metallofullerenes from aromaticity measures |
Garcia Borràs, Marc
; Osuna Oliveras, Sílvia
; Luis Luis, Josep Maria
; Solà i Puig, Miquel
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5 juny 2018 |
Rationalizing the relative abundances of trimetallic nitride template-based endohedral metallofullerenes from aromaticity measures |
Garcia Borràs, Marc
; Osuna Oliveras, Sílvia
; Luis Luis, Josep Maria
; Solà i Puig, Miquel
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15 febrer 2020 |
Rationalizing the relative abundances of trimetallic nitride template-based endohedral metallofullerenes from aromaticity measures |
Garcia Borràs, Marc
; Osuna Oliveras, Sílvia
; Luis Luis, Josep Maria
; Solà i Puig, Miquel
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21 març 2017 |
Rationalizing the relative abundances of trimetallic nitride template-based endohedral metallofullerenes from aromaticity measures |
Garcia Borràs, Marc
; Osuna Oliveras, Sílvia
; Luis Luis, Josep Maria
; Solà i Puig, Miquel
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