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of 5 992
pro vyhledávání: '"Weigend, F."'
We present the formalism and implementation of quasi-particle self-consistent GW (qsGW) and eigenvalue only quasi-particle self-consistent GW (evGW) adapted to standard quantum chemistry packages. Our implementation is benchmarked against high-level
Externí odkaz:
http://arxiv.org/abs/2404.06415
Autor:
Pfeiffer J; Philipps-University of Marburg, Hans-Meerwein-Strasse 4, 35043, Marburg., Günther H; Philipps-University of Marburg, Hans-Meerwein-Strasse 4, 35043, Marburg., Fuzon P; Philipps-University of Marburg, Hans-Meerwein-Strasse 4, 35043, Marburg., Weigend F; Philipps-University of Marburg, Hans-Meerwein-Strasse 4, 35043, Marburg., Tambornino F; Philipps-University of Marburg, Hans-Meerwein-Strasse 4, 35043, Marburg.
Publikováno v:
Chemistry (Weinheim an der Bergstrasse, Germany) [Chemistry] 2024 Aug 06; Vol. 30 (44), pp. e202401508. Date of Electronic Publication: 2024 Jul 18.
Autor:
Nakajima Y; Department of Chemistry, Graduate School of Science, Tohoku University, Japan., Weis P; Institute of Physical Chemistry, Karlsruhe Institute of Technology (KIT), Germany. patrick.weis@kit.edu., Weigend F; Institute of Physical Chemistry, Karlsruhe Institute of Technology (KIT), Germany. patrick.weis@kit.edu.; Institute of Quantum Materials and Technologies, Karlsruhe Institute of Technology (KIT), Germany., Lukanowski M; Institute of Quantum Materials and Technologies, Karlsruhe Institute of Technology (KIT), Germany., Misaizu F; Department of Chemistry, Graduate School of Science, Tohoku University, Japan., Kappes MM; Institute of Physical Chemistry, Karlsruhe Institute of Technology (KIT), Germany. patrick.weis@kit.edu.; Institute of Nanotechnology, Karlsruhe Institute of Technology (KIT), Germany.
Publikováno v:
Physical chemistry chemical physics : PCCP [Phys Chem Chem Phys] 2024 Dec 13. Date of Electronic Publication: 2024 Dec 13.
Autor:
Ma J; Shanghai Key Lab of Chemical Assessment and Sustainability and Department of Chemistry, Tongji University, 1239 Siping Road, Shanghai 200092, China., Chen TT; Department of Chemistry, The Hong Kong University of Science and Technology, Clear Water Bay, Kowloon 999077, Hong Kong (SAR), China.; HKUST Shenzhen-Hong Kong Collaborative Innovation Research Institute, Futian, Shenzhen 518045, China.; Department of Chemistry, Brown University, Providence, RI 02912, USA., Li H; Aiiso Yufeng Li Family Department of Chemical and Nano Engineering, University of California San Diego, La Jolla, CA 92093, USA., Bumüller D; Institute of Nanotechnology, Karlsruhe Institute of Technology (KIT), 76131 Karlsruhe, Germany., Weigend F; Institute of Nanotechnology, Karlsruhe Institute of Technology (KIT), 76131 Karlsruhe, Germany., Jian T; Department of Chemistry, Brown University, Providence, RI 02912, USA., Kappes MM; Institute of Nanotechnology, Karlsruhe Institute of Technology (KIT), 76131 Karlsruhe, Germany.; Institute of Physical Chemistry, Karlsruhe Institute of Technology (KIT), 76131 Karlsruhe, Germany., Schooss D; Institute of Nanotechnology, Karlsruhe Institute of Technology (KIT), 76131 Karlsruhe, Germany., Li WL; Aiiso Yufeng Li Family Department of Chemical and Nano Engineering, University of California San Diego, La Jolla, CA 92093, USA.; Program of Materials Science and Engineering, University of California San Diego, La Jolla, CA 92093, USA., Xing XP; Shanghai Key Lab of Chemical Assessment and Sustainability and Department of Chemistry, Tongji University, 1239 Siping Road, Shanghai 200092, China., Wang LS; Department of Chemistry, Brown University, Providence, RI 02912, USA.
Publikováno v:
Science advances [Sci Adv] 2024 Nov; Vol. 10 (44), pp. eads4724. Date of Electronic Publication: 2024 Oct 30.
Affecting Charges and Structures of {Bi 6 } Architectures by 12-Electron Transition Metal Fragments.
Autor:
Schmidt A; Institute of Nanotechnology, Karlsruher Institute of Technology, Kaiserstraße 12, 76131, Karlsruhe, Germany., Rienmüller J; Institute of Nanotechnology, Karlsruher Institute of Technology, Kaiserstraße 12, 76131, Karlsruhe, Germany., Weigend F; Institute of Nanotechnology, Karlsruher Institute of Technology, Kaiserstraße 12, 76131, Karlsruhe, Germany., Dehnen S; Institute of Nanotechnology, Karlsruher Institute of Technology, Kaiserstraße 12, 76131, Karlsruhe, Germany.
Publikováno v:
Angewandte Chemie (International ed. in English) [Angew Chem Int Ed Engl] 2024 Oct 08, pp. e202417234. Date of Electronic Publication: 2024 Oct 08.
Autor:
Yadav R; Anorganisch-Chemisches Institut, Ruprecht-Karls-Universität Heidelberg, Heidelberg, Germany.; School of Chemistry, Indian Institute of Science Education and Research Thiruvananthapuram, Thiruvananthapuram, India., Maiti A; Anorganisch-Chemisches Institut, Ruprecht-Karls-Universität Heidelberg, Heidelberg, Germany., Schorpp M; Universität Regensburg, Regensburg, Germany., Graf J; Organisch-Chemisches Institut, Ruprecht-Karls-Universität Heidelberg, Heidelberg, Germany., Weigend F; Fachbereich Chemie, Philipps-Universität Marburg, Marburg, Germany. florian.weigend@chemie.uni-marburg.de., Greb L; Anorganisch-Chemisches Institut, Ruprecht-Karls-Universität Heidelberg, Heidelberg, Germany. greb@uni-heidelberg.de.
Publikováno v:
Nature chemistry [Nat Chem] 2024 Sep; Vol. 16 (9), pp. 1523-1530. Date of Electronic Publication: 2024 May 17.
Autor:
Bruder F; Fachbereich Chemie, Philipps-Universität Marburg, Hans-Meerwein-Straße 4, 35032 Marburg, Germany., Weigend F; Fachbereich Chemie, Philipps-Universität Marburg, Hans-Meerwein-Straße 4, 35032 Marburg, Germany., Franzke YJ; Otto Schott Institute of Materials Research, Friedrich Schiller University Jena, Löbdergraben 32, 07743 Jena, Germany.
Publikováno v:
The journal of physical chemistry. A [J Phys Chem A] 2024 Aug 29; Vol. 128 (34), pp. 7298-7310. Date of Electronic Publication: 2024 Aug 20.
Autor:
Naina VR; Institute of Inorganic Chemistry, Karlsruhe Institute of Technology, Engesserstraße 15, 76131, Karlsruhe, Germany., Gillhuber S; Institute of Inorganic Chemistry, Karlsruhe Institute of Technology, Engesserstraße 15, 76131, Karlsruhe, Germany., Ritschel C; Institute of Inorganic Chemistry, Karlsruhe Institute of Technology, Engesserstraße 15, 76131, Karlsruhe, Germany., Jin D; Institute of Inorganic Chemistry, Karlsruhe Institute of Technology, Engesserstraße 15, 76131, Karlsruhe, Germany., Shubham F; Institute of Inorganic Chemistry, Karlsruhe Institute of Technology, Engesserstraße 15, 76131, Karlsruhe, Germany., Lebedkin S; Institute of Nanotechnology, Karlsruhe Institute of Technology, Hermann-von-Helmholtz-Platz 1, Eggenstein-Leopoldshafen, 76344, Karlsruhe, Germany., Feldmann C; Institute of Inorganic Chemistry, Karlsruhe Institute of Technology, Engesserstraße 15, 76131, Karlsruhe, Germany., Weigend F; Fachbereich Chemie, Philipps-Universität Marburg, Hans-Meerwein-Straße 4, 35032, Marburg, Germany., Kappes MM; Institute of Nanotechnology, Karlsruhe Institute of Technology, Hermann-von-Helmholtz-Platz 1, Eggenstein-Leopoldshafen, 76344, Karlsruhe, Germany.; Institute of Physical Chemistry, Karlsruhe Institute of Technology, Fritz-Haber-Weg 2, 76131, Karlsruhe, Germany., Roesky PW; Institute of Inorganic Chemistry, Karlsruhe Institute of Technology, Engesserstraße 15, 76131, Karlsruhe, Germany.; Institute of Nanotechnology, Karlsruhe Institute of Technology, Hermann-von-Helmholtz-Platz 1, Eggenstein-Leopoldshafen, 76344, Karlsruhe, Germany.
Publikováno v:
Angewandte Chemie (International ed. in English) [Angew Chem Int Ed Engl] 2024 Aug 25, pp. e202414517. Date of Electronic Publication: 2024 Aug 25.
The experimental value for the zero bias conductance of organic molecules coupled by thiol-groups to gold electrodes tends to be much smaller than the theoretical result based on density functional theory (DFT) calculations, often by orders of magnit
Externí odkaz:
http://arxiv.org/abs/cond-mat/0312122
Autor:
Wolf S; Institute for Inorganic Chemistry, Karlsruhe Institute of Technology (KIT), Engesserstraße 15, D-76131, Karlsruhe, Germany., Köppe R; Institute for Inorganic Chemistry, Karlsruhe Institute of Technology (KIT), Engesserstraße 15, D-76131, Karlsruhe, Germany., Treptow J; Institute for Inorganic Chemistry, Karlsruhe Institute of Technology (KIT), Engesserstraße 15, D-76131, Karlsruhe, Germany., Feuerstein W; Institute for Inorganic Chemistry, Karlsruhe Institute of Technology (KIT), Engesserstraße 15, D-76131, Karlsruhe, Germany., Wenzel J; Institute for Inorganic Chemistry, Karlsruhe Institute of Technology (KIT), Engesserstraße 15, D-76131, Karlsruhe, Germany., Breher F; Institute for Inorganic Chemistry, Karlsruhe Institute of Technology (KIT), Engesserstraße 15, D-76131, Karlsruhe, Germany., Roesky PW; Institute for Inorganic Chemistry, Karlsruhe Institute of Technology (KIT), Engesserstraße 15, D-76131, Karlsruhe, Germany., Weigend F; Fachbereich Chemie, Philipps-Universität Marburg, Hans-Meerwein-Straße 4, D-35043, Marburg, Germany., Klopper W; Institute of Physical Chemistry, Karlsruhe Institute of Technology (KIT), Fritz-Haber-Weg 2, D-76131, Karlsruhe, Germany., Feldmann C; Institute for Inorganic Chemistry, Karlsruhe Institute of Technology (KIT), Engesserstraße 15, D-76131, Karlsruhe, Germany.
Publikováno v:
Advanced science (Weinheim, Baden-Wurttemberg, Germany) [Adv Sci (Weinh)] 2024 Jun; Vol. 11 (21), pp. e2309043. Date of Electronic Publication: 2024 Mar 21.