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Quantum chemistry

Part of the research area Theoretical Chemistry

Latest publications

On the formation of a side product with hexahydroaporphine-like structure in the Grewe cyclization of dextromethorphan
Qiao Zhao, Kai Zhao, Sheng ying Wu, Bo xue Tian, Leif A Eriksson et al.
Research on Chemical Intermediates, Journal article 2017
Journal article

The Bifurcation Point of the Oxygen Reduction Reaction on Au-Pd Nanoalloys
Jakub Staszak-Jirkovský, Elisabet Ahlberg, Itai Panas, David J Schiffrin
Faraday discussions, Journal article 2016
Journal article

Catalyst design from theory to practice: general discussion
Charles Campbell, Rutger van Santen, Michail Stamatakis, Nicola Collis, Hans-Joachim Freund et al.
Faraday Discussions: Designing New Heterogeneous Catalysts, Conference paper 2016
Conference paper

Mechanistic Investigations of Palladium-Catalyzed Allylic Fluorination
Matthew H. Katcher, Per-Ola Norrby, Abigail G. Doyle
Organometallics, Journal article 2014
Journal article

Water Oxidation on MnOx and IrOx: Why Similar Performance?
Michael Busch, Elisabet Ahlberg, Itai Panas
Journal of Physical Chemistry C, Journal article 2013
Journal article

UV-induced formation of the thymine–thymine pyrimidine (6-4) pyrimidone photoproduct – a DFT study of the oxetane intermediate ring opening.
Vanessa Labet, Nelly Jorge, Christophe Morell, Thierry Douki, André Grand et al.
Photochemical and Photobiological Sciences, Journal article 2013
Journal article

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