Zobrazeno 1 - 10
of 24
pro vyhledávání: '"Thomas Weymuth"'
Autor:
Thomas Weymuth, Markus Reiher
Publikováno v:
CHIMIA, Vol 75, Iss 1/2, Pp 45-49 (2021)
The impossibility of experiencing the molecular world with our senses hampers teaching and understanding chemistry because very abstract concepts (such as atoms, chemical bonds, molecular structure, reactivity) are required for this process. Virtual
Externí odkaz:
https://doaj.org/article/2ba47c87451643b7aa9ac42faf51c928
Ultra-fast semi-empirical quantum chemistry for high-throughput computational campaigns with SPARROW
Publikováno v:
The Journal of Chemical Physics, 158 (5)
Semi-empirical quantum chemical approaches are known to compromise accuracy for the feasibility of calculations on huge molecules. However, the need for ultrafast calculations in interactive quantum mechanical studies, high-throughput virtual screeni
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::2f40546c9325762f3cbde44c1e3044b3
https://hdl.handle.net/20.500.11850/598917
https://hdl.handle.net/20.500.11850/598917
Autor:
Alessandra Toniato, Jan P. Unsleber, Alain C. Vaucher, Thomas Weymuth, Daniel Probst, Teodoro Laino, Markus Reiher
Data-driven synthesis planning has seen remarkable successes in recent years by virtue of modern approaches of artificial intelligence that efficiently exploit vast databases with experimental data on chemical reactions. However, this success story i
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::bc5048a192d5378e151e41595967af88
https://doi.org/10.26434/chemrxiv-2022-gd0q9
https://doi.org/10.26434/chemrxiv-2022-gd0q9
Autor:
Markus Reiher, Thomas Weymuth
Publikováno v:
Physical Chemistry Chemical Physics, 24 (24)
Every practical method to solve the Schrodinger equation for interacting many-particle systems introduces approximations. Such methods are therefore plagued by systematic errors. For computational chemistry, it is decisive to quantify the specific er
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::32721f0d10caa2cf9c288f11f12bc7ea
Autor:
Jan P. Unsleber, Hongbin Liu, Leopold Talirz, Thomas Weymuth, Maximilian Mörchen, Adam Grofe, Dave Wecker, Christopher J. Stein, Ajay Panyala, Bo Peng, Karol Kowalski, Matthias Troyer, Markus Reiher
Publikováno v:
The Journal of Chemical Physics, 158 (8)
Quantum chemical calculations on atomistic systems have evolved into a standard approach to studying molecular matter. These calculations often involve a significant amount of manual input and expertise, although most of this effort could be automate
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::9d3584cf245c505b8519073d1b3f4d38
Autor:
Alberto Baiardi, Stephanie A. Grimmel, Miguel Steiner, Paul L. Türtscher, Jan P. Unsleber, Thomas Weymuth, Markus Reiher
Publikováno v:
Accounts of chemical research. 55(1)
Quantum mechanical methods have been devised for the elucidation and clarification of reaction paths of chemical processes over decades. While they are typically deployed in routine calculations on systems for which some insights have already been ga
Autor:
Thomas Weymuth, Markus Reiher
Publikováno v:
Chimia, 75 (1-2)
CHIMIA, Vol 75, Iss 1/2, Pp 45-49 (2021)
CHIMIA, Vol 75, Iss 1/2, Pp 45-49 (2021)
The impossibility of experiencing the molecular world with our senses hampers teaching and understanding chemistry because very abstract concepts (such as atoms, chemical bonds, molecular structure, reactivity) are required for this process. Virtual
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::945aab032babc25cbcc0a2bc141881b1
Autor:
Markus Reiher, Monika Srebro-Hooper, Francisco J. Ramírez, Juan T. López Navarrete, Jeanne Crassous, Florian Krausbeck, Thomas Weymuth, Belén Nieto-Ortega, Juan Casado, Chengshuo Shen, Jochen Autschbach
Publikováno v:
Chemistry-A European Journal, 24 (56)
Chemistry-A European Journal
Chemistry-A European Journal, 2018, 24 (56), pp.15067-15079. ⟨10.1002/chem.201803069⟩
Chemistry-A European Journal, Wiley-VCH Verlag, 2018, 24 (56), pp.15067-15079. ⟨10.1002/chem.201803069⟩
Chemistry-A European Journal
Chemistry-A European Journal, 2018, 24 (56), pp.15067-15079. ⟨10.1002/chem.201803069⟩
Chemistry-A European Journal, Wiley-VCH Verlag, 2018, 24 (56), pp.15067-15079. ⟨10.1002/chem.201803069⟩
International audience; Introducing one or two alkynyl-iron moieties onto a carbo[6]helicene results in organometallic helicenes (2 a,b) that display strong chiroptical activity combined with efficient redox-triggered switching. The neutral and oxidi
Autor:
Thomas, Weymuth
Publikováno v:
The journal of physical chemistry. A. 123(43)
Raman optical activity spectra of Λ-tris(ethylenediamine)-rhodium(III) {[Rh(en)