Zobrazeno 1 - 5
of 5
pro vyhledávání: '"Per Simmendefeldt Schmidt"'
Autor:
Per Simmendefeldt Schmidt, Kristian Sommer Thygesen, Logi Arnarson, Mohnish Pandey, Ifan E. L. Stephens, Jan Rossmeisl, Alexander Bagger
Publikováno v:
Arnarson, L, Schmidt, P S, Pandey, M, Bagger, A, Thygesen, K S, Stephens, I E L & Rossmeisl, J 2018, ' Fundamental limitation of electrocatalytic methane conversion to methanol ', Physical Chemistry Chemical Physics, vol. 20, no. 16, pp. 11152-11159 . https://doi.org/10.1039/c8cp01476k
The electrochemical oxidation of methane to methanol at remote oil fields where methane is flared is the ultimate solution to harness this valuable energy resource. In this study we identify a fundamental surface catalytic limitation of this process
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::622770f24c85f05de43758d7f4c44780
https://doi.org/10.1039/c8cp01476k
https://doi.org/10.1039/c8cp01476k
Autor:
Per Simmendefeldt Schmidt, Morten Niklas Gjerding, Thomas Olsen, Daniele Torelli, Jakob Gath, Mohnish Pandey, Peter Mahler Larsen, Mikkel Strange, Anders C. Riis-Jensen, Thorsten Deilmann, N. F. Hinsche, Karsten Wedel Jacobsen, Sten Haastrup, Jens Jørgen Mortensen, Kristian Sommer Thygesen
Publikováno v:
Haastrup, S, Strange, M, Pandey, M, Deilmann, T, Schmidt, P S, Hinsche, N F, Gjerding, M N, Torelli, D, Larsen, P M, Riis-Jensen, A C, Gath, J, Jacobsen, K W, Mortensen, J J, Olsen, T & Thygesen, K S 2019, ' Reply to comment on 'The Computational 2D Materials Database: high-throughput modeling and discovery of atomically thin crystals' ', 2D materials, vol. 6, no. 4, 048002 . https://doi.org/10.1088/2053-1583/ab2f00
In his comment Maździarz 2019 (2D Mater. 6 048001) raises doubts concerning the reliability of our test for dynamical (in particular elastic) stability of monolayer materials, which neglects the shear components of the stiffness tensor and only cons
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::4603bf873e4268ff3f57364e6c48e7a2
https://orbit.dtu.dk/en/publications/94179e5b-5b0a-4df3-a086-870bf75861b5
https://orbit.dtu.dk/en/publications/94179e5b-5b0a-4df3-a086-870bf75861b5
Publikováno v:
Schmidt, P S & Thygesen, K S 2018, ' Benchmark Database of Transition Metal Surface and Adsorption Energies from Many-Body Perturbation Theory ', Journal of Physical Chemistry C, vol. 122, no. 8, pp. 4381-4390 . https://doi.org/10.1021/acs.jpcc.7b12258
We present an extensive set of surface and chemisorption energies calculated using state of the art many body perturbation theory. In the first part of the paper we consider 10 surface reactions in the low coverage regime where experimental data is a
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::0cc7d37074749392c7086a5e46e94241
http://arxiv.org/abs/1801.10560
http://arxiv.org/abs/1801.10560
Autor:
Per Simmendefeldt Schmidt, Kirsten T. Winther, Kristian Sommer Thygesen, Filip Anselm Rasmussen
Publikováno v:
Physical Review B. 94
Calculating the quasiparticle (QP) band structure of two-dimensional (2D) materials within the GW self-energy approximation has proven to be a rather demanding computational task. The main reason is the strong $q$ dependence of the 2D dielectric func
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::a379f49c03a57416ed5bc9431d6022c5
https://doi.org/10.1103/physrevb.94.155406
https://doi.org/10.1103/physrevb.94.155406
Autor:
Mohnish Pandey, Morten Niklas Gjerding, Jens Jørgen Mortensen, Thorsten Deilmann, Kristian Sommer Thygesen, N. F. Hinsche, Jakob Gath, Karsten Wedel Jacobsen, Mikkel Strange, Per Simmendefeldt Schmidt, Sten Haastrup, Thomas Olsen, Anders C. Riis-Jensen, Daniele Torelli, Peter Mahler Larsen
Publikováno v:
2D Materials
Haastrup, S, Strange, M, Pandey, M, Deilmann, T, Schmidt, P S, Hinsche, N F, Gjerding, M N, Torelli, D, Larsen, P M, Riis-Jensen, A C, Gath, J, Jacobsen, K W, Mortensen, J J, Olsen, T & Thygesen, K S 2018, ' The Computational 2D Materials Database: high-throughput modeling and discovery of atomically thin crystals ', 2D materials, vol. 5, no. 4, 042002 . https://doi.org/10.1088/2053-1583/aacfc1
Haastrup, S, Strange, M, Pandey, M, Deilmann, T, Schmidt, P S, Hinsche, N F, Gjerding, M N, Torelli, D, Larsen, P M, Riis-Jensen, A C, Gath, J, Jacobsen, K W, Mortensen, J J, Olsen, T & Thygesen, K S 2018, ' The Computational 2D Materials Database: high-throughput modeling and discovery of atomically thin crystals ', 2D materials, vol. 5, no. 4, 042002 . https://doi.org/10.1088/2053-1583/aacfc1
We introduce the Computational 2D Materials Database (C2DB), which organises a variety of structural, thermodynamic, elastic, electronic, magnetic, and optical properties of around 1500 two-dimensional materials distributed over more than 30 differen
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::e5c28ef74e5dab226c9a06ae9937000e