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Format	Date	Title	Author
Format	Date	Title	Author
	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
	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, Friedrich Matthias ; Fonseca Guerra, Célia
	2013	Benchmark Study on the Smallest Bimolecular Nucleophilic Substitution Reaction: H-+CH4 -> CH4+H-	Swart, Marcel ; Bickelhaupt, Friedrich Matthias
	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
	2014	Indenyl effect due to metal slippage? Computational exploration of rhodium-catalyzed acetylene [2+2+2] cyclotrimerization	Orian, Laura ; Swart, Marcel ; Bickelhaupt, Friedrich Matthias
	2014	Origin of reactivity trends of noble gas endohedral fullerenes Ng2atC60(Ng = He to Xe)	Fernández, Israel ; Solà i Puig, Miquel ; Bickelhaupt, Friedrich Matthias
	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
	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
	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
	2013	Why do cycloaddition reactions involving C60 prefer [6,6] over [5,6] bonds?	Fenández López, Israel ; Solà i Puig, Miquel ; Bickelhaupt, Friedrich Matthias
	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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Subjects

Funcional de densitat, Teoria del Enllaços d’hidrogen Methane Palladium Perturbation (Mathematics) Quàntums, Teoria dels Rhodium

Authors

Bickelhaupt, Friedrich Matthias El Hamdi Lahfid, Majid Fonseca Guerra, Célia Poater i Teixidor, Jordi Orian, Laura Solà i Puig, Miquel Visscher, Lucas T.