Llistar Títols per Autor "Bickelhaupt, F. Matthias"

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out url icon Recercat (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, F. Matthias ; Osuna Oliveras, Sílvia ; Solà i Puig, Miquel
out url icon Recercat (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, F. Matthias ; Osuna Oliveras, Sílvia ; Solà i Puig, Miquel
out url icon Recercat 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, F. Matthias
out url icon Recercat 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, F. Matthias
out url icon Recercat 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, F. Matthias ; Solà i Puig, Miquel
out url icon Recercat 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, F. Matthias ; Fonseca Guerra, Célia
out url icon Recercat 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, F. Matthias ; Fonseca Guerra, Célia
out url icon Recercat Benchmark Study on the Smallest Bimolecular Nucleophilic Substitution Reaction: H-+CH4 -> CH4+H- Swart, Marcel ; Bickelhaupt, F. Matthias
out url icon Recercat Benchmark Study on the Smallest Bimolecular Nucleophilic Substitution Reaction: H-+CH4 -> CH4+H- Swart, Marcel ; Bickelhaupt, F. Matthias
out url icon Recercat 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, F. Matthias ; Wijmenga, Sybren S.
out url icon Recercat Cuestionada la interpretación de Bader sobre el significado de los puntos críticos de enlace Poater i Teixidor, Jordi ; Solà i Puig, Miquel ; Bickelhaupt, F. Matthias
out url icon Recercat Cuestionada la interpretación de Bader sobre el significado de los puntos críticos de enlace Poater i Teixidor, Jordi ; Solà i Puig, Miquel ; Bickelhaupt, F. Matthias
out url icon Recercat Indenyl effect due to metal slippage? Computational exploration of rhodium-catalyzed acetylene [2+2+2] cyclotrimerization Orian, Laura ; Swart, Marcel ; Bickelhaupt, F. Matthias
out url icon Recercat A new all-round density functional based on spin states and SN2 barriers Swart, Marcel ; Solà i Puig, Miquel ; Bickelhaupt, F. Matthias
out url icon Recercat A new all-round density functional based on spin states and SN2 barriers Swart, Marcel ; Solà i Puig, Miquel ; Bickelhaupt, F. Matthias
out url icon Recercat Origin of reactivity trends of noble gas endohedral fullerenes Ng2atC60(Ng = He to Xe) Fenández López, Israel ; Solà i Puig, Miquel ; Bickelhaupt, F. Matthias
out url icon Recercat 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, F. Matthias ; Solà i Puig, Miquel
out url icon Recercat Reactivity of fullerenes, endohedral metallofullerenes, and nanotubes, and their possible application in solar energy conversion Martínez López, Juan Pablo
out url icon Recercat Reactivity and selectivity of bowl-shaped polycyclic aromatic hydrocarbons: Relationship to C60 García-Rodeja, Yago ; Solà i Puig, Miquel ; Bickelhaupt, F. Matthias ; Fenández López, Israel
out url icon Recercat Reactivity and selectivity of bowl-shaped polycyclic aromatic hydrocarbons: Relationship to C60 García-Rodeja, Yago ; Solà i Puig, Miquel ; Bickelhaupt, F. Matthias ; Fenández López, Israel
out url icon Recercat Solvent effects on hydrogen bonds in Watson-Crick, mismatched, and modified DNA base pairs Poater i Teixidor, Jordi ; Swart, Marcel ; Fonseca Guerra, Célia ; Bickelhaupt, F. Matthias
out url icon Recercat Understanding the reactivity of endohedral metallofullerenes: C78 versus Sc3N@C78 Bickelhaupt, F. Matthias ; Solà i Puig, Miquel ; Fenández López, Israel
doc icon DUGiDocs 16 agost 2017 Understanding the Reactivity of Ion-Encapsulated Fullerenes García-Rodeja, Yago ; Solà i Puig, Miquel ; Bickelhaupt, F. Matthias ; Fenández López, Israel
out url icon Recercat Understanding the Reactivity of Ion-Encapsulated Fullerenes García-Rodeja, Yago ; Solà i Puig, Miquel ; Bickelhaupt, F. Matthias ; Fenández López, Israel
out url icon Recercat Understanding the Reactivity of Ion-Encapsulated Fullerenes García-Rodeja, Yago ; Solà i Puig, Miquel ; Bickelhaupt, F. Matthias ; Fenández López, Israel
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