Zobrazeno 1 - 10
of 13
pro vyhledávání: '"Karsten W Jacobsen"'
Autor:
Ivano E Castelli, Juan María García-Lastra, Falco Hüser, Kristian S Thygesen, Karsten W Jacobsen
Publikováno v:
New Journal of Physics, Vol 15, Iss 10, p 105026 (2013)
Direct production of hydrogen from water and sunlight requires stable and abundantly available semiconductors with well positioned band edges relative to the water red-ox potentials. We have used density functional theory (DFT) calculations to invest
Externí odkaz:
https://doaj.org/article/8f83bd9d51e845e189a6a8be71d27d5a
Autor:
Christian Carbogno, Kristian Sommer Thygesen, Björn Bieniek, Claudia Draxl, Luca M. Ghiringhelli, Andris Gulans, Oliver T. Hofmann, Karsten W. Jacobsen, Sven Lubeck, Jens Jørgen Mortensen, Mikkel Strange, Elisabeth Wruss, Matthias Scheffler
Publikováno v:
npj Computational Materials, Vol 8, Iss 1, Pp 1-8 (2022)
Abstract Electronic-structure theory is a strong pillar of materials science. Many different computer codes that employ different approaches are used by the community to solve various scientific problems. Still, the precision of different packages ha
Externí odkaz:
https://doaj.org/article/4afd070db64142f2adecbe2b30963dbf
Autor:
Ilya V. Pobelov, Kasper Primdal Lauritzen, Koji Yoshida, Anders Jensen, Gábor Mészáros, Karsten W. Jacobsen, Mikkel Strange, Thomas Wandlowski, Gemma C. Solomon
Publikováno v:
Nature Communications, Vol 8, Iss 1, Pp 1-6 (2017)
The force required to break a chemical bond is related both to the bond strength and the rate at which force is applied, however recent experiments on gold nanowires have challenged this view. Here, the authors perform breaking experiments on single
Externí odkaz:
https://doaj.org/article/cd6f6733003b42ffb3e232a5c5f70f4a
Autor:
Mads Kruse, Urko Petralanda, Morten N. Gjerding, Karsten W. Jacobsen, Kristian S. Thygesen, Thomas Olsen
Publikováno v:
Kruse, M, Petralanda, U, Gjerding, M N, Jacobsen, K W, Thygesen, K S & Olsen, T 2023, ' Two-dimensional ferroelectrics from high throughput computational screening ', npj Computational Materials, vol. 9, no. 1, 45 . https://doi.org/10.1038/s41524-023-00999-5
We report a high throughput computational search for two-dimensional ferroelectric materials. The starting point is 252 pyroelectric materials from the computational 2D materials database (C2DB) and from these we identify 64 ferroelectric materials b
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::1f2e37056e3c53876379282ccf958ba1
http://arxiv.org/abs/2209.13911
http://arxiv.org/abs/2209.13911
Autor:
August E. G. Mikkelsen, Henrik H. Kristoffersen, Jakob Schiøtz, Tejs Vegge, Heine A. Hansen, Karsten W. Jacobsen
Publikováno v:
Mikkelsen, A E G, Kristoffersen, H H, Schiøtz, J, Vegge, T, Hansen, H A & Jacobsen, K W 2022, ' Structure and energetics of liquid water–hydroxyl layers on Pt(111) ', Physical Chemistry Chemical Physics, vol. 24, no. 17, pp. 9885-9890 . https://doi.org/10.1039/D2CP00190J
The interactions between liquid water and hydroxyl species on Pt(111) surfaces have been intensely investigated due to their importance to fuel cell electrocatalysis. Here we present a molecular dynamics study of their structure and energetics using
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::d109d59aea72283437032938276459f7
https://pubmed.ncbi.nlm.nih.gov/35416202
https://pubmed.ncbi.nlm.nih.gov/35416202
Autor:
Hadeel Moustafa, Peter Mahler Larsen, Morten N. Gjerding, Jens Jørgen Mortensen, Kristian S. Thygesen, Karsten W. Jacobsen
Publikováno v:
Moustafa, H, Larsen, P M, Gjerding, M N, Mortensen, J J, Thygesen, K S & Jacobsen, K W 2022, ' Computational exfoliation of atomically thin one-dimensional materials with application to Majorana bound states ', Physical Review Materials, vol. 6, no. 6, 064202 . https://doi.org/10.1103/PhysRevMaterials.6.064202
We introduce a computational database with calculated structural, thermodynamic, electronic, magnetic, and optical properties of 820 one-dimensional materials. The materials are systematically selected and exfoliated from experimental databases of cr
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::d32ad5b9807dab55afd421a379c86678
https://orbit.dtu.dk/en/publications/a5d19dc7-7175-477a-af3b-a7f9b1b33d38
https://orbit.dtu.dk/en/publications/a5d19dc7-7175-477a-af3b-a7f9b1b33d38
Publikováno v:
APL Materials, Vol 2, Iss 8, Pp 081514-081514-7 (2014)
Energy production from the Sun requires a stable efficient light absorber. Promising candidates in this respect are organometal perovskites (ABX3), which have been intensely investigated during the last years. Here, we have performed electronic struc
Externí odkaz:
https://doaj.org/article/db1af7da82b749a7b404b4751303ee6a
Autor:
Christian Carbogno, Kristian Sommer Thygesen, Björn Bieniek, Claudia Draxl, Luca M. Ghiringhelli, Andris Gulans, Oliver T. Hofmann, Karsten W. Jacobsen, Sven Lubeck, Jens Jørgen Mortensen, Mikkel Strange, Elisabeth Wruss, Matthias Scheffler
Publikováno v:
npj Computational Materials
Carbogno, C, Thygesen, K S, Bieniek, B, Draxl, C, Ghiringhelli, L M, Gulans, A, Hofmann, O T, Jacobsen, K W, Lubeck, S, Mortensen, J J, Strange, M, Wruss, E & Scheffler, M 2022, ' Numerical quality control for DFT-based materials databases ', npj Computational Materials, vol. 8, 69 . https://doi.org/10.1038/s41524-022-00744-4
Carbogno, C, Thygesen, K S, Bieniek, B, Draxl, C, Ghiringhelli, L M, Gulans, A, Hofmann, O T, Jacobsen, K W, Lubeck, S, Mortensen, J J, Strange, M, Wruss, E & Scheffler, M 2022, ' Numerical quality control for DFT-based materials databases ', npj Computational Materials, vol. 8, 69 . https://doi.org/10.1038/s41524-022-00744-4
Electronic-structure theory is a strong pillar of materials science. Many different computer codes that employ different approaches are used by the community to solve various scientific problems. Still, the precision of different packages has only re
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::1e57dc3c434e4ed9d82692b5f1963076
Autor:
Andrew J, Medford, Jess, Wellendorff, Aleksandra, Vojvodic, Felix, Studt, Frank, Abild-Pedersen, Karsten W, Jacobsen, Thomas, Bligaard, Jens K, Nørskov
Publikováno v:
Science (New York, N.Y.). 345(6193)
We introduce a general method for estimating the uncertainty in calculated materials properties based on density functional theory calculations. We illustrate the approach for a calculation of the catalytic rate of ammonia synthesis over a range of t
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=pmid________::9c8a195b0a2528df7b42916e9e9b6300
https://pubmed.ncbi.nlm.nih.gov/25013071
https://pubmed.ncbi.nlm.nih.gov/25013071
Autor:
Sten Haastrup, Mikkel Strange, Mohnish Pandey, Thorsten Deilmann, Per S Schmidt, Nicki F Hinsche, Morten N Gjerding, Daniele Torelli, Peter M Larsen, Anders C Riis-Jensen, Jakob Gath, Karsten W Jacobsen, Jens Jørgen Mortensen, Thomas Olsen, Kristian S Thygesen
Publikováno v:
2D Materials; Oct2019, Vol. 6 Issue 4, p1-1, 1p