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pro vyhledávání: '"Paier, Joachim"'
Autor:
Paier, Joachim
Die vorliegende Habilitationsschrift bespricht aktuelle Ergebnisse zur Struktur und Reaktivität von Übergangsmetalloxidoberflächen. Es werden eingangs Grundlagen zur Berechnung von Eigenschaften von Oberflächen mittels Dichtefunktionaltheorie vor
Externí odkaz:
http://edoc.hu-berlin.de/18452/22126
Recently, the hydrogen adsorption and diffusion on the CeO2 (111) surface have been a vividly discussed topic because of its outstanding catalytic activity and selectivity in hydrogenation reactions. However, for the strongly reduced CeO2 (111) surfa
Externí odkaz:
http://arxiv.org/abs/1904.13200
Autor:
Paier, Joachim *, Nelin, Connie J., Bagus, Paul S., Plucienik, Agata, Kuhlenbeck, Helmut, Freund, Hans-Joachim
Publikováno v:
In Journal of Electron Spectroscopy and Related Phenomena May 2022 257
Autor:
Fuhrich, Alexander1 (AUTHOR), Paier, Joachim1 (AUTHOR), Tosoni, Sergio2 (AUTHOR), Leandro Lewandowski, Adrián1 (AUTHOR), Gura, Leonard1 (AUTHOR), Schneider, Wolf‐Dieter1 (AUTHOR), Pacchioni, Gianfranco2 (AUTHOR), Freund, Hans‐Joachim1 (AUTHOR) freund@fhi-berlin.mpg.de
Publikováno v:
Israel Journal of Chemistry. Aug2023, Vol. 63 Issue 7/8, p1-13. 13p.
Autor:
von Boehn, Bernhard, Penschke, Christopher, Li, Xiaoke, Paier, Joachim, Sauer, Joachim, Krisponeit, Jon-Olaf, Flege, Jan Ingo, Falta, Jens, Marchetto, Helder, Franz, Torsten, Lilienkamp, Gerhard, Imbihl, Ronald
Publikováno v:
In Journal of Catalysis May 2020 385:255-264
Akademický článek
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Autor:
Paier, Joachim, Ren, Xinguo, Rinke, Patrick, Scuseria, Gustavo E., Grueneis, Andreas, Kresse, Georg, Scheffler, Matthias
Publikováno v:
New J. Phys. 14, 043002 (2012)
The random-phase approximation to the ground state correlation energy (RPA) in combination with exact exchange (EX) has brought Kohn-Sham (KS) density functional theory one step closer towards a universal, "general purpose first principles method". I
Externí odkaz:
http://arxiv.org/abs/1111.0173
Autor:
Paier, Joachim, Diaconu, Cristian V., Scuseria, Gustavo E., Guidon, Manuel, VandeVondele, Joost, Hutter, Jürg
Calculating highly accurate thermochemical properties of condensed matter via wave function-based approaches (such as e.g. Hartree-Fock or hybrid functionals) has recently attracted much interest. We here present two strategies providing accurate Har
Externí odkaz:
http://arxiv.org/abs/0908.1340
Autor:
Csonka, Gabor I., Perdew, John P., Ruzsinszky, Adrienn, Philipsen, Pier H. T., Lebegue, Sebastien, Paier, Joachim, Vydrov, Oleg A., Angyan, Janos G.
We assess the performance of recent density functionals for the exchange-correlation energy of a nonmolecular solid, by applying accurate calculations with the GAUSSIAN, BAND, and VASP codes to a test set of 24 solid metals and non-metals. The functi
Externí odkaz:
http://arxiv.org/abs/0903.4037
Publikováno v:
In Journal of Catalysis August 2017 352:382-387