Theoretical Atomic-scale Physics
- 2014
- Published
Genetic Algorithm Procreation Operators for Alloy Nanoparticle Catalysts. / Lysgaard, Steen; Landis, David Dominic; Bligaard, Thomas ; Vegge, Tejs.
In: Topics in Catalysis, Vol. 57, No. 1-4, 2014, p. 33-39.Publication: Research - peer-review › Journal article – Annual report year: 2013
- Published
Graphene Edges Dictate the Morphology of Nanoparticles during Catalytic Channeling. / Pizzocchero, Filippo; Vanin, Marco; Kling, Jens; Hansen, Thomas Willum; Jacobsen, Karsten Wedel; Bøggild, Peter; Booth, Tim .
In: The Journal of Physical Chemistry Part C: Nanomaterials, Interfaces and Hard Matter, Vol. 118, No. 8, 2014, p. 4296–4302.Publication: Research - peer-review › Journal article – Annual report year: 2014
- Published
H2 production through electro-oxidation of SO2 : identifying the fundamental limitations. / Kriek, Roelof J.; Rossmeisl, Jan; Siahrostami, Samira; Björketun, Mårten.
In: PHYSICAL CHEMISTRY CHEMICAL PHYSICS, Vol. 16, No. 20, 2014, p. 9572-9579.Publication: Research - peer-review › Journal article – Annual report year: 2014
- Published
New Light-Harvesting Materials Using Accurate and Efficient Bandgap Calculations. / Castelli, Ivano Eligio; Hüser, Falco; Pandey, Mohnish; Li, Hong; Thygesen, Kristian Sommer; Seger, Brian; Jain, Anubhav; Persson, Kristin A.; Ceder, Gerbrand; Jacobsen, Karsten Wedel.
In: Advanced Energy Materials, 2014, p. 1400915.Publication: Research - peer-review › Journal article – Annual report year: 2014
- Published
On the Structure Sensitivity of Direct NO Decomposition over Low-Index Transition Metal Facets. / Falsig, Hanne; Shen, Juan; Khan, Tuhin Suvra; Guo, Wei; Jones, Glenn; Dahl, Søren; Bligaard, Thomas .
In: TOPICS IN CATALYSIS, Vol. 57, No. 1-4, 2014, p. 80-88.Publication: Research - peer-review › Journal article – Annual report year: 2014
- Published
Trends in the Electrochemical Synthesis of H2O2 : Enhancing Activity and Selectivity by Electrocatalytic Site Engineering. / Verdaguer Casadevall, Arnau; Deiana, Davide; Karamad, Mohammadreza; Siahrostami, Samira; Malacrida, Paolo; Hansen, Thomas Willum; Rossmeisl, Jan; Chorkendorff, Ib; Stephens, Ifan.
In: International Nano Letters, Vol. 14, No. 3, 2014, p. 1603-1608.Publication: Research - peer-review › Journal article – Annual report year: 2014
- 2013
- Published
Absorption spectra of trapped holes in anatase TiO2. / Zawadzki, Pawel.
In: The Journal of Physical Chemistry Part C: Nanomaterials, Interfaces and Hard Matter, Vol. 117, No. 17, 2013, p. 8647-8651.Publication: Research - peer-review › Journal article – Annual report year: 2013
- Published
Acoustic phonon limited mobility in two-dimensional semiconductors: Deformation potential and piezoelectric scattering in monolayer MoS2 from first principles. / Kaasbjerg, Kristen; Thygesen, Kristian Sommer; Jauho, Antti-Pekka.
In: Physical Review B, Vol. 87, No. 23, 235312, 2013.Publication: Research - peer-review › Journal article – Annual report year: 2013
- Published
Activity and Selectivity for O-2 Reduction to H2O2 on Transition Metal Surfaces. / Siahrostami, Samira; Verdaguer Casadevall, Arnau; Karamad, Mohammadreza; Chorkendorff, Ib; Stephens, Ifan; Rossmeisl, Jan.
In: E C S Transactions, Vol. 58, No. 2, 2013, p. 53-62.Publication: Research - peer-review › Conference article – Annual report year: 2014
- Published
Avoiding pitfalls in the modeling of electrochemical interfaces. / Björketun, Mårten; Zeng, Zhenhua; Ahmed, Rizwan; Tripkovic, Vladimir; Thygesen, Kristian S.; Rossmeisl, Jan.
In: Chemical Physics Letters, Vol. 555, 2013, p. 145-148.Publication: Research - peer-review › Journal article – Annual report year: 2013