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2016 |
(4+2) and (2+2) Cycloadditions of Benzyne to C60 and Zig-Zag Single-Walled Carbon Nanotubes: The Effect of the Curvature |
Martínez, Juan Pablo
; Langa, Fernando
; Bickelhaupt, Friedrich Matthias
; Osuna Oliveras, Sílvia
; Solà i Puig, Miquel
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2004 |
Ab initio benchmark study for the oxidative addition of CH4 to Pd: importance of basis-set flexibility and polarization |
Theodoor De Jong, G.
; Solà i Puig, Miquel
; Visscher, Lucas T.
; Bickelhaupt, Friedrich Matthias
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2011 |
All-metal aromatic clusters M4 2- (M = B, Al, and Ga). Are π-electrons distortive or not? |
Poater i Teixidor, Jordi
; Feixas Geronès, Ferran
; Bickelhaupt, Friedrich Matthias
; Solà i Puig, Miquel
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14 juliol 2014 |
B-DNA structure and stability: the role of hydrogen bonding, π-π Stacking interactions, twist-angle, and solvation |
Poater i Teixidor, Jordi
; Swart, Marcel
; Bickelhaupt, Friedrich Matthias
; Fonseca Guerra, Célia
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2013 |
Benchmark Study on the Smallest Bimolecular Nucleophilic Substitution Reaction: H-+CH4 -> CH4+H- |
Swart, Marcel
; Bickelhaupt, Friedrich Matthias
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24 setembre 2012 |
Chemical Shifts in Nucleic Acids Studied by Density Functional Theory Calculations and Comparison with Experiment |
Fonville, Judith M.
; Swart, Marcel
; Vokáčová, Zuzana
; Sychrovský, Vladimír
; Šponer, Judit E.
; Šponer, Jiří
; Hilbers, Cornelis W.
; Bickelhaupt, Friedrich Matthias
; Wijmenga, Sybren S.
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2006 |
Cuestionada la interpretación de Bader sobre el significado de los puntos críticos de enlace |
Poater i Teixidor, Jordi
; Solà i Puig, Miquel
; Bickelhaupt, Friedrich Matthias
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2014 |
Indenyl effect due to metal slippage? Computational exploration of rhodium-catalyzed acetylene [2+2+2] cyclotrimerization |
Orian, Laura
; Swart, Marcel
; Bickelhaupt, Friedrich Matthias
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2009 |
A new all-round density functional based on spin states and SN2 barriers |
Swart, Marcel
; Solà i Puig, Miquel
; Bickelhaupt, Friedrich Matthias
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2014 |
Origin of reactivity trends of noble gas endohedral fullerenes Ng2atC60(Ng = He to Xe) |
Fernández, Israel
; Solà i Puig, Miquel
; Bickelhaupt, Friedrich Matthias
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2016 |
Reaction Mechanism and Regioselectivity of the Bingel-Hirsch Addition of Dimethyl Bromomalonate to La@C2v-C82 |
Martínez, Juan Pablo
; Garcia Borràs, Marc
; Osuna Oliveras, Sílvia
; Poater i Teixidor, Jordi
; Bickelhaupt, Friedrich Matthias
; Solà i Puig, Miquel
|
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22 gener 2016 |
Reactivity and selectivity of bowl-shaped polycyclic aromatic hydrocarbons: Relationship to C60 |
García-Rodeja, Yago
; Solà i Puig, Miquel
; Bickelhaupt, Friedrich Matthias
; Fernández, Israel
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2012 |
Solvent effects on hydrogen bonds in Watson-Crick, mismatched, and modified DNA base pairs |
Poater i Teixidor, Jordi
; Swart, Marcel
; Fonseca Guerra, Célia
; Bickelhaupt, Friedrich Matthias
|
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7 abril 2015 |
Understanding the reactivity of endohedral metallofullerenes: C78 versus Sc3N@C78 |
Bickelhaupt, Friedrich Matthias
; Fernández, Israel
; Solà i Puig, Miquel
; Fenández López, Israel
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2013 |
Why do cycloaddition reactions involving C60 prefer [6,6] over [5,6] bonds? |
Fenández López, Israel
; Solà i Puig, Miquel
; Bickelhaupt, Friedrich Matthias
|
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4 març 2013 |
X2Y2 isomers: Tuning structure and relative stability through electronegativity differences (X = H, Li, Na, F, Cl, Br, I; Y = O, S, Se, Te) |
El Hamdi Lahfid, Majid
; Poater i Teixidor, Jordi
; Bickelhaupt, Friedrich Matthias
; Solà i Puig, Miquel
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