Listing items by Author "Bickelhaupt, F. Matthias"

55 items found

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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 MartĂ­nez, Juan Pablo ; Langa, Fernando ; Bickelhaupt, F. Matthias ; Osuna Oliveras, SĂ­lvia ; SolĂ  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 MartĂ­nez, Juan Pablo ; Langa, Fernando ; Bickelhaupt, F. Matthias ; Osuna Oliveras, SĂ­lvia ; SolĂ  i Puig, Miquel
out url icon Recercat 2018 June 5 (4+2) and (2+2) Cycloadditions of Benzyne to C60 and Zig-Zag Single-Walled Carbon Nanotubes: The Effect of the Curvature MartĂ­nez LĂłpez, Juan Pablo ; Langa, Fernando ; Bickelhaupt, F. Matthias ; Osuna Oliveras, SĂ­lvia ; SolĂ  i Puig, Miquel
out url icon Recercat 2020 February 15 (4+2) and (2+2) Cycloadditions of Benzyne to C60 and Zig-Zag Single-Walled Carbon Nanotubes: The Effect of the Curvature MartĂ­nez LĂłpez, Juan Pablo ; Langa, Fernando ; Bickelhaupt, F. Matthias ; Osuna Oliveras, SĂ­lvia ; SolĂ  i Puig, Miquel
doc icon DUGiDocs 2016 (4+2) and (2+2) Cycloadditions of Benzyne to C60 and Zig-Zag Single-Walled Carbon Nanotubes: The Effect of the Curvature MartĂ­nez LĂłpez, Juan Pablo ; Langa, Fernando ; Bickelhaupt, F. Matthias ; Osuna Oliveras, SĂ­lvia ; SolĂ  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. ; SolĂ  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. ; SolĂ  i Puig, Miquel ; Visscher, Lucas T. ; Bickelhaupt, F. Matthias
out url icon Recercat 2018 June 5 Ab initio benchmark study for the oxidative addition of CH4 to Pd: importance of basis-set flexibility and polarization Theodoor De Jong, G. ; SolĂ  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
doc icon DUGiDocs 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, 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 2018 June 5 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
doc icon DUGiDocs 2014 July 14 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 2018 June 5 Benchmark Study on the Smallest Bimolecular Nucleophilic Substitution Reaction: H-+CH4 -> CH4+H- Swart, Marcel ; Bickelhaupt, F. Matthias
out url icon Recercat 2020 February 15 Benchmark Study on the Smallest Bimolecular Nucleophilic Substitution Reaction: H-+CH4 -> CH4+H- Swart, Marcel ; Bickelhaupt, F. Matthias
doc icon DUGiDocs 2013 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.
doc icon DUGiDocs 2012 September 24 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 interpretaciĂłn de Bader sobre el significado de los puntos crĂ­ticos de enlace Poater i Teixidor, Jordi ; SolĂ  i Puig, Miquel ; Bickelhaupt, F. Matthias
out url icon Recercat Cuestionada la interpretaciĂłn de Bader sobre el significado de los puntos crĂ­ticos de enlace Poater i Teixidor, Jordi ; SolĂ  i Puig, Miquel ; Bickelhaupt, F. Matthias
out url icon Recercat 2018 June 5 Cuestionada la interpretaciĂłn de Bader sobre el significado de los puntos crĂ­ticos de enlace Poater i Teixidor, Jordi ; SolĂ  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
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