Zobrazeno 1 - 10
of 45
pro vyhledávání: '"Christof Köhler"'
Autor:
Josef-Christian Buhl, Thorsten M. Gesing, Thomas Frauenheim, Irma Peschke, Christof Köhler, Lars Robben
Publikováno v:
Zeitschrift für Naturforschung B. 75:805-813
Synthesis, crystal structure and temperature-dependent behavior of Na2H4Ga2GeO8 are reported. This novel gallogermanate crystallizes in space group I41/acd with room-temperature powder diffraction lattice parameters of a = 1298.05(1) pm and c = 870.6
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::ef3812590e5ffb50f8f13dce6cb2838a
https://doi.org/10.1515/znb-2020-0159
https://doi.org/10.1515/znb-2020-0159
Autor:
Christof Köhler, Jolla Kullgren, Pavlin D. Mitev, Eddie Wadbro, A K Akshay Krishna, Peter Broqvist
Publikováno v:
Computer Physics Communications. 258:107602
We have developed an automated and efficient scheme for the fitting of data using Curvature Constrained Splines (CCS), to construct accurate two-body potentials. The approach enabled the construction of an oscillation-free, yet flexible, potential. W
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::833beea1c1319543f4b89114eb569327
https://doi.org/10.1016/j.cpc.2020.107602
https://doi.org/10.1016/j.cpc.2020.107602
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:
Christof Köhler, Thomas Frauenheim, Bálint Aradi, Zoltán Bodrog, Marcus Elstner, Michael Gaus, Tomáš Kubař
Publikováno v:
Journal of Chemical Theory and Computation. 9:2939-2949
Parametrization of the approximative DFT method SCC-DFTB for halogen elements is presented. The new parameter set is intended to describe halogenated organic as well as inorganic molecules, and it is compatible with the established parametrization of
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::2c34241ff226289b26df304ce170536d
https://doi.org/10.1021/ct4001922
https://doi.org/10.1021/ct4001922
Autor:
C. C. Balcik, L. Dörflinger, Birgit Reime, B. Delican, M. Rosner, Christof Köhler, Peter König, A. Stürmlinger, J. Joachim, S. Lengle, M. Durmus, M. Erdrich, P. Schwenke, Meliha M. Sahbaz
Publikováno v:
Das Gesundheitswesen. 78
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::da0ff5d313bfc131fd3b787a44d86663
https://doi.org/10.1055/s-0036-1586514
https://doi.org/10.1055/s-0036-1586514
Autor:
Pia Tölle, Christof Köhler
Publikováno v:
physica status solidi (b). 249:376-383
Free energy barriers are calculated using the modified centre of excess charge (mCEC) coordinate and the umbrella sampling formalism. Proton transport is described on propyl-imidazole functionalised silicon dioxide surfaces by a quantum mechanical–
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::cc6a7174198401d777895d7ab9085a33
https://doi.org/10.1002/pssb.201100464
https://doi.org/10.1002/pssb.201100464
Publikováno v:
Small. 7:1086-1097
The proton conductivity of benzene-periodic mesoporous silica (PMO) materials functionalized with sulfonic acid groups is investigated using experimental and theoretical techniques. The SO(3) H functionalization of pristine benzene-PMO is realized by
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::8fc1f815c3c75d2a5975759d7dabc540
https://doi.org/10.1002/smll.201001931
https://doi.org/10.1002/smll.201001931
Autor:
Roland Marschall, Michaela Wilhelm, Pia Tölle, Christof Köhler, Thomas Frauenheim, Michael Wark, W. L. Cavalcanti
Publikováno v:
The Journal of Physical Chemistry C. 113:19218-19227
Two different synthesis routes to prepare highly ordered and highly proton conductive sulfonic acid (SO3H) functionalized mesoporous silica materials are presented. The highest loading of Si-MCM-41...
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::bc7d527203f2adeacc8e45127b487aaa
https://doi.org/10.1021/jp904322y
https://doi.org/10.1021/jp904322y
Autor:
Thomas Frauenheim, Christof Köhler, Roland Marschall, W. L. Cavalcanti, Michael Wark, Pia Tölle
Publikováno v:
Fuel Cells. 8:244-253
The proton conduction in immobilised imidazole systems has been investigated in order to support the design of new membrane materials for polymer electrolyte membrane fuel cells (PEMFC). In the experimental part of this work, proton conductivities ar
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::1a20295a149ff766b3b46e31c3edab7a
https://doi.org/10.1002/fuce.200800003
https://doi.org/10.1002/fuce.200800003
Publikováno v:
Fuel Cells. 8:236-243
The mobility of an excess proton has been studied in systems of immobilised imidazole under different conditions using quantum mechanical approaches coupled to a molecular mechanics force field in molecular dynamics. The system is a simple model for
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::768c7a440867b364cb36a5fc1e0c48a7
https://doi.org/10.1002/fuce.200800006
https://doi.org/10.1002/fuce.200800006