Zobrazeno 1 - 10
of 27
pro vyhledávání: '"Kerstin Hummer"'
Autor:
Jamie N. Wheeler, Kerstin Hummer, Sabrina Conrad, Robert J. Hamers, Manos Mavrikakis, Georg Kresse, Philipp Müller, Alyssa M. Love, Florian Göltl, Samuel P. Burt, Patrick Wolf, Ive Hermans
Publikováno v:
Chemistry of Materials. 31:9582-9592
The Cu-exchanged zeolite SSZ-13 is a highly active material in the selective catalytic reduction of nitrogen oxides and the conversion of methane to methanol. In this material, a distribution of ac...
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::f391ebaa4d771ae6ab7b31e3fb78aa87
https://doi.org/10.1021/acs.chemmater.9b01439
https://doi.org/10.1021/acs.chemmater.9b01439
Publikováno v:
Journal of Physics: Condensed Matter. 33:015901
Using a recently developed approach to represent ab initio based force fields by a neural network potential, we perform molecular dynamics simulations of lead telluride and cadmium telluride crystals. In particular, we study the diffusion of a single
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::126da96d6bd4d496fe2f30df653cc23b
https://doi.org/10.1088/1361-648x/abb740
https://doi.org/10.1088/1361-648x/abb740
Molybdenum disulfide, MoS 2 , has recently gained considerable attention as a layered material where neighboring layers are only weakly interacting and can easily slide against each other. Therefore, mechanical exfoliation allows the fabrication of s
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::18d0f0c2d2718dd30fcdfcb3af18e001
Publikováno v:
Chemical Physics. 325:3-8
The excitonic effects of biphenyl and 2,2′-bithiophene are investigated within an ab initio framework. For this purpose the Bethe–Salpeter equation for the two-particle Greens function is solved. Therefrom the imaginary part of the dielectric fun
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::7631350e46ef194bbaf6e9ec0238022a
https://doi.org/10.1016/j.chemphys.2005.11.038
https://doi.org/10.1016/j.chemphys.2005.11.038
Autor:
Martin Oehzelt, Kerstin Hummer, Atsuko Nakayama, Peter Puschnig, Kenichi Takemura, Georg Heimel, Roland Resel, Claudia Ambrosch-Draxl
Publikováno v:
The Journal of Chemical Physics. 119:1078-1084
The crystalline structure of anthracene (C14H10) under high pressure was studied performing angle dispersive x-ray diffraction experiments using synchrotron radiation in combination with Rietveld refinements and rigid body approximation. High hydrost
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::ea953f24f92aea9d4fec3552501aeb6c
https://doi.org/10.1063/1.1578994
https://doi.org/10.1063/1.1578994
Publikováno v:
Physical Review B. 89
The transition from an indirect to a direct gap semiconductor in unstrained as well as compressively and tensile strained ${\mathrm{Sn}}_{x}{\mathrm{Ge}}_{1\ensuremath{-}x}$ alloys is investigated as a function of the Sn content 0 \ensuremath{\le} $x
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::334140c3a0917e1ff21d84d9e2fb16b9
https://doi.org/10.1103/physrevb.89.165201
https://doi.org/10.1103/physrevb.89.165201
Autor:
M. Z. Hasan, Nasser Alidoust, Su-Yang Xu, Hubert Ebert, Jaime Sánchez-Barriga, Oliver Rader, R. Schumann, Oleg Kornilov, G. Bauer, J. Minár, Kerstin Hummer, Jürgen Braun, Lada V. Yashina, Andrei Varykhalov, Gunther Springholz
Publikováno v:
Physical Review X. 4
Topological insulators are characterized by Dirac-cone surface states with electron spins locked perpendicular to their linear momenta. Recent theoretical and experimental work implied that this specific spin texture should enable control of photoele
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::3efe1192064d7050327644da6a126298
https://doi.org/10.1103/physrevx.4.011046
https://doi.org/10.1103/physrevx.4.011046
Publikováno v:
Physical Review B. 89
Employing the random phase approximation we investigate the binding energy and Van der Waals (vdW) interlayer spacing between the two layers of bilayer transition metal dichalcogenides ${\mathrm{MoS}}_{2}$, ${\mathrm{MoSe}}_{2}$, ${\mathrm{WS}}_{2}$,
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::7684a9536e3584edb999fb1c88dd0cb6
https://doi.org/10.1103/physrevb.89.075409
https://doi.org/10.1103/physrevb.89.075409
Publikováno v:
Physical Review B. 80
The Heyd-Scuseria-Ernzerhof (HSE) screened hybrid density functional has been proven to yield lattice constants and energy gaps of semiconductors in better agreement with experiment than standard local and semilocal exchange correlation functionals.
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::ba18f2dcbc9f3f02136b00ae59533863
https://doi.org/10.1103/physrevb.80.155124
https://doi.org/10.1103/physrevb.80.155124
Publikováno v:
Physical Review B. 80
We present an ab initio study of the lattice dynamics of group-IV elemental semiconductors and insulators using a finite differences approach. The investigated solids include cubic diamond (C), silicon (Si), germanium (Ge), and the zero-gap semicondu
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::068f403100ff6e078fc80e92c0669b56
https://doi.org/10.1103/physrevb.80.115205
https://doi.org/10.1103/physrevb.80.115205