Theoretical Atomic-scale Physics
- 2017
- Published
Addressing uncertainty in atomistic machine learning. / Peterson, Andrew A. ; Christensen, Rune; Khorshidi, Alireza .
In: Physical Chemistry Chemical Physics, Vol. 2017, No. 18, 2017, p. 10978-10985.Publication: Research - peer-review › Journal article – Annual report year: 2017
- Published
A Strategy to Suppress Phonon Transport in Molecular Junctions Using pi-Stacked Systems. / Li, Qian; Strange, Mikkel; Duchemin, Ivan; Donadio, Davide; Solomon, Gemma C.
In: Journal of Physical Chemistry C, Vol. 121, No. 13, 2017, p. 7175-7182.Publication: Research - peer-review › Journal article – Annual report year: 2017
- Published
Band structure engineered layered metals for low-loss plasmonics. / Gjerding, Morten Niklas; Pandey, Mohnish; Thygesen, Kristian Sommer.
In: Nature Communications, Vol. 8, 2017.Publication: Research - peer-review › Journal article – Annual report year: 2017
- Published
Band structure engineering in van der Waals heterostructures via dielectric screening: the GΔW method. / Winther, Kirsten Trøstrup; Thygesen, Kristian Sommer.
In: 2D materials, Vol. 4, No. 2, 025059 , 2017.Publication: Research - peer-review › Journal article – Annual report year: 2017
- Published
Calculating excitons, plasmons, and quasiparticles in 2D materials and van der Waals heterostructures : Topical Review. / Thygesen, Kristian Sommer.
In: 2D materials, Vol. 4, No. 2, 022004, 2017.Publication: Research - peer-review › Journal article – Annual report year: 2017
- Published
Computational Study of Nb-Doped-SnO2/Pt Interfaces: Dopant Segregation, Electronic Transport, and Catalytic Properties. / Fu, Qiang; Halck, Niels Bendtsen; Hansen, Heine Anton; García Lastra, Juan Maria; Vegge, Tejs.
In: Chemistry of Materials, Vol. 29, No. 4, 2017, p. 1641-1649.Publication: Research - peer-review › Journal article – Annual report year: 2017
- Published
Error Mitigation in Computational Design of Sustainable Energy Materials. / Christensen, Rune; Vegge, Tejs (Supervisor); Hansen, Heine Anton (Supervisor).
Department of Energy Conversion and Storage, Technical University of Denmark, 2017. 210 p.Publication: Research › Ph.D. thesis – Annual report year: 2017
- Published
Fe-Ni Nanoparticles: A Multiscale First-Principles Study to Predict Geometry, Structure, and Catalytic Activity. / Teeriniemi, Juhani ; Melander, Marko; Lipasti, Saana ; Hatz, Richard ; Laasonen, Kari .
In: The Journal of Physical Chemistry Part C: Nanomaterials, Interfaces and Hard Matter, Vol. 121, No. 3, 2017, p. 1667-1674.Publication: Research - peer-review › Journal article – Annual report year: 2017
- Published
Highly Anisotropic in-Plane Excitons in Atomically Thin and Bulklike 1T '-ReSe2. / Arora, Ashish; Noky, Jonathan; Drueppel, Matthias; Jariwala, Bhakti; Deilmann, Thorsten; Schneider, Robert; Schmidt, Robert D. ; Del Pozo-Zamudio, Osvaldo; Stiehm, Torsten; Bhattacharya, Arnab; Krueger, Peter; de Vasconcellos, Steffen Michaelis; Rohlfing, Michael; Bratschitsch, Rudolf.
In: Nano Letters, Vol. 17, No. 5, 2017, p. 3202-3207.Publication: Research - peer-review › Journal article – Annual report year: 2017
- Published
How covalence breaks adsorption-energy scaling relations and solvation restores them. / Vallejo, Federico Calle; Krabbe, Alexander; García Lastra, Juan Maria.
In: Chemical Science, Vol. 8, No. 1, 2017, p. 124-130.Publication: Research - peer-review › Journal article – Annual report year: 2017