Zobrazeno 1 - 7
of 7
pro vyhledávání: '"Hendrik Wiebeler"'
Autor:
Sudhir K. Sahoo, Ramya Kormath Madam Raghupathy, Manjusha Chugh, Hossein Mirhosseini, Thomas D. Kühne, Hendrik Wiebeler
Publikováno v:
Physical Chemistry Chemical Physics. 22:26682-26701
Photovoltaics is one of the most promising and fastest-growing renewable energy technologies. Although the price-performance ratio of solar cells has improved significantly over recent years, further systematic investigations are needed to achieve hi
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::6ad1cd1a1fcfa95c4d36a4b9e2db0be8
https://doi.org/10.1039/d0cp04712k
https://doi.org/10.1039/d0cp04712k
Autor:
Thomas D. Kühne, Hossein Mirhosseini, Ramya Kormath Madam Raghupathy, Claudia Felser, Hendrik Wiebeler
Publikováno v:
Chemistry of Materials. 30:6794-6800
In this work, we investigated ternary chalcogenide semiconductors to identify promising p-type transparent conducting materials (TCMs). High-throughput calculations were employed to find the compounds that satisfies our screening criteria. Our screen
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::a7a61df72ffc4890e6f022e1ebdab9cf
https://doi.org/10.1021/acs.chemmater.8b02719
https://doi.org/10.1021/acs.chemmater.8b02719
Autor:
Hendrik Wiebeler, Yuki Nagata, Andres Henao Aristizabal, Frederik Zysk, Thomas D. Kühne, Tatsuhiko Ohto, Naveen Kumar Kaliannan
Publikováno v:
Molecular Physics
We have examined the impact of intermolecular vibrational coupling effects of the O-H stretch modes, as obtained by the surface-specific velocity-velocity correlation function approach, on the simulated sum-frequency generation spectra of the water/a
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::a8950aa72873704f9c0cc2c39f68bdd9
Autor:
Jan Kessler, Jadran Vrabec, Hendrik Wiebeler, Thomas Spura, Gábor Rutkai, Thomas D. Kühne, Andreas Köster
Publikováno v:
Journal of Computational Chemistry. 37:1828-1838
The accuracy of water models derived from ab initio molecular dynamics simulations by means on an improved force-matching scheme is assessed for various thermodynamic, transport, and structural properties. It is found that although the resulting forc
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::b80c971b8a11951b2983ed29a8344b71
https://doi.org/10.1002/jcc.24398
https://doi.org/10.1002/jcc.24398
Publikováno v:
Journal of Physics: Materials. 4:015004
In this work, a high-throughput screening of binary and ternary pnictide- and halide-based compounds is performed to identify promising p-type transparent conductors. Our investigation profits from the emergence of open-access databases based on ab-i
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::4feec53b8f08d1720bb3556d772d876d
https://doi.org/10.1088/2515-7639/abc762
https://doi.org/10.1088/2515-7639/abc762
Publikováno v:
PASC
Recercat. Dipósit de la Recerca de Catalunya
instname
Proceedings of the Platform for Advanced Scientific Computing Conference
Proceedings of the Platform for Advanced Scientific Computing Conference on-PASC 18
Proceedings of the Platform for Advanced Scientific Computing Conference on-PASC '18
UPCommons. Portal del coneixement obert de la UPC
Universitat Politècnica de Catalunya (UPC)
Recercat. Dipósit de la Recerca de Catalunya
instname
Proceedings of the Platform for Advanced Scientific Computing Conference
Proceedings of the Platform for Advanced Scientific Computing Conference on-PASC 18
Proceedings of the Platform for Advanced Scientific Computing Conference on-PASC '18
UPCommons. Portal del coneixement obert de la UPC
Universitat Politècnica de Catalunya (UPC)
We present the submatrix method, a highly parallelizable method for the approximate calculation of inverse p-th roots of large sparse symmetric matrices which are required in different scientific applications. Following the idea of Approximate Comput
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::89bd3a798e54ab64e34fbabf5d9675d3
https://doi.org/10.1145/3218176.3218231
https://doi.org/10.1145/3218176.3218231
Autor:
Andreas, Köster, Thomas, Spura, Gábor, Rutkai, Jan, Kessler, Hendrik, Wiebeler, Jadran, Vrabec, Thomas D, Kühne
Publikováno v:
Journal of computational chemistry. 37(19)
The accuracy of water models derived from ab initio molecular dynamics simulations by means on an improved force-matching scheme is assessed for various thermodynamic, transport, and structural properties. It is found that although the resulting forc
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=pmid________::fd7dda558bb0a8ad6d813b95cc44d170
https://pubmed.ncbi.nlm.nih.gov/27232117
https://pubmed.ncbi.nlm.nih.gov/27232117