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Theoretical Approaches to Describing the Oxygen Reduction Reaction Activity of Single Atom Catalysts.
Anjli M Patel, Stefan Ringe, Samira Siahrostami, Michal Bajdich, Jens K. Nørskov , Ambarish R Kulkarni. Journal of Physical Chemistry C. 2018
Combining Experiment and Theory to Unravel the Mechanism of Two-Electron Oxygen Reduction at a Selective and Active Co-Catalyst.
Vanessa Bukas, Hyo Won Kim, Robert Sengpiel, Kristian Knudsen, Johannes Voss, Bryan McCloskey, Alan Luntz. ACS Catalysis. 2018
Graphics Processing Unit acceleration of the Random Phase Approximation in the projector augmented wave method.
Jun Yan, Lin Li, Christopher O’Grady. Computer Physics Communications. 2013
Thermionic current densities from first principles.
Johannes Voss, Aleksandra Vojvodic, Sharon H. Chou, Roger T. Howe, Igor Bargatin, Frank Abild-Pedersen. The Journal of Chemical Physics. 2013
Calculated formation and reaction energies of 3 d transition metal oxides using a hierachy of exchange-correlation functional.
J. Yan, J. K. Nørskov. Physical Review B. 2013
Formation energies of group I and II metal oxides using random phase approximation.
Jun Yan, Jens S. Hummelshøj, Jens K. Nørskov. Physical Review B. 2013
Conventional and acoustic surface plasmons on noble metal surfaces: A time-dependent density functional theory study.
Jun Yan, Karsten W. Jacobsen, Kristian S. Thygesen. Physical Review B. 2012
Optical properties of bulk semiconductors and graphene/boron-nitride: The Bethe-Salpeter equation with derivative discontinuity-corrected DFT energies.
Jun Yan, Karsten W. Jacobsen, Kristian S. Thygesen. Physical Review B. 2012