Zobrazeno 1 - 5
of 5
pro vyhledávání: '"Christian Hettich"'
Publikováno v:
The Journal of Physical Chemistry Letters. 14:2917-2926
A multistate energy decomposition analysis (MS-EDA) method is introduced for excimers using density functional theory. Although EDA has been widely applied to intermolecular interactions in the ground-state, few methods are currently available for ex
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::9932a7939a3ba606db7cd3e426b04552
https://doi.org/10.1021/acs.jpclett.3c00545
https://doi.org/10.1021/acs.jpclett.3c00545
Autor:
Thomas Köhler, Henrik Ehlers, Detlev Ristau, Dennis Franke, Christian Hettich, Thomas Frauenheim, Marcus Turowski
Publikováno v:
Physical Review B. 98
This work presents both the parametrization procedure of a self-consistent charge density functional based tight-binding scheme (SCC-DFTB) for hafnium oxide and the structural as well as the electronic results of the simulations of amorphous hafnium
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::bdf27af227bc467fe3546c408ebef9f4
https://doi.org/10.1103/physrevb.98.075207
https://doi.org/10.1103/physrevb.98.075207
Autor:
Bálint Aradi, Thomas Frauenheim, Christof Köhler, Stephan Irle, Hai-Bei Li, Keiji Morokuma, Alister J. Page, Christian Hettich
Publikováno v:
Chem. Sci.. 5:3493-3500
Chemical vapor deposition (CVD) growth of graphene on Cu(111) has been modeled with quantum chemical molecular dynamics (QM/MD) simulations. These simulations demonstrate at the atomic level how graphene forms on copper surfaces. In contrast to other
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::1cbaefdaf27b6ca44e472e77f433a028
https://doi.org/10.1039/c4sc00491d
https://doi.org/10.1039/c4sc00491d
Autor:
Thomas Frauenheim, François Maurel, Arnaud Fihey, Aurélie Perrier, Christian Hettich, Bálint Aradi, Jeremy Touzeau, Christof Köhler
Publikováno v:
Journal of computational chemistry. 36(27)
We present a parametrization of a self-consistent charge density functional-based tight-binding scheme (SCC-DFTB) to describe gold-organic hybrid systems by adding new Au-X (X = Au, H, C, S, N, O) parameters to a previous set designed for organic mol
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::79bc28c3615b4c3008b551a3c93489de
https://pubmed.ncbi.nlm.nih.gov/26280464
https://pubmed.ncbi.nlm.nih.gov/26280464
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