Listing items by Author "Bickelhaupt, Friedrich Matthias"

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doc icon DUGiDocs 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
doc icon DUGiDocs 2014 July 14 B-DNA structure and stability: the role of hydrogen bonding, ŌÄ-ŌÄ Stacking interactions, twist-angle, and solvation Poater i Teixidor, Jordi ; Swart, Marcel ; Bickelhaupt, Friedrich Matthias ; Fonseca Guerra, C√©lia
doc icon DUGiDocs 2013 Benchmark Study on the Smallest Bimolecular Nucleophilic Substitution Reaction: H-+CH4 -> CH4+H- Swart, Marcel ; Bickelhaupt, Friedrich Matthias
doc icon DUGiDocs 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
doc icon DUGiDocs 2014 Indenyl effect due to metal slippage? Computational exploration of rhodium-catalyzed acetylene [2+2+2] cyclotrimerization Orian, Laura ; Swart, Marcel ; Bickelhaupt, Friedrich Matthias
doc icon DUGiDocs 2014 Origin of reactivity trends of noble gas endohedral fullerenes Ng2atC60(Ng = He to Xe) Fernández, Israel ; Solà i Puig, Miquel ; Bickelhaupt, Friedrich Matthias
doc icon DUGiDocs 2016 January 22 Reactivity and selectivity of bowl-shaped polycyclic aromatic hydrocarbons: Relationship to C60 García-Rodeja, Yago ; Solà i Puig, Miquel ; Bickelhaupt, Friedrich Matthias ; Fernández, Israel
doc icon DUGiDocs 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
doc icon DUGiDocs 2015 April 7 Understanding the reactivity of endohedral metallofullerenes: C78 versus Sc3N@C78 Bickelhaupt, Friedrich Matthias ; Fernández, Israel ; Solà i Puig, Miquel ; Fenández López, Israel
doc icon DUGiDocs 2013 Why do cycloaddition reactions involving C60 prefer [6,6] over [5,6] bonds? Fenández López, Israel ; Solà i Puig, Miquel ; Bickelhaupt, Friedrich Matthias
doc icon DUGiDocs 2013 March 4 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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