Zobrazeno 1 - 10
of 17
pro vyhledávání: '"Johannes P. Dürholt"'
Publikováno v:
Nature Communications, Vol 15, Iss 1, Pp 1-10 (2024)
Abstract The reactivity of silicates in aqueous solution is relevant to various chemistries ranging from silicate minerals in geology, to the C-S-H phase in cement, nanoporous zeolite catalysts, or highly porous precipitated silica. While simulations
Externí odkaz:
https://doaj.org/article/209b5859bf5748e3a70be35b67a6f5ab
Publikováno v:
ACS Central Science, Vol 5, Iss 8, Pp 1440-1448 (2019)
Externí odkaz:
https://doaj.org/article/b2975efa294f4776bb0dcaeaa3996a08
Autor:
Bharathi Konkena, Kai junge Puring, Ilya Sinev, Stefan Piontek, Oleksiy Khavryuchenko, Johannes P. Dürholt, Rochus Schmid, Harun Tüysüz, Martin Muhler, Wolfgang Schuhmann, Ulf-Peter Apfel
Publikováno v:
Nature Communications, Vol 7, Iss 1, Pp 1-8 (2016)
There are comparable structural properties between the natural enzyme [FeNi]-hydrogenase and the natural ore, pentlandite. Here the authors, inspired by these similarities, use the mineral as a ‘rock’ electrode, and evaluate its electrocatalytic
Externí odkaz:
https://doaj.org/article/5779ac453c6e4ec6afbfc7ab9eb775ca
Autor:
Johannes P. Dürholt, Sandro Wieser, Natalia Bedoya-Martínez, Rochus Schmid, Egbert Zojer, Tomas Kamencek, Hirotaka Kojima
Publikováno v:
Journal of Chemical Theory and Computation
Phonons crucially impact a variety of properties of organic semiconductor materials. For instance, charge- and heat transport depend on low-frequency phonons, while for other properties, such as the free energy, especially high-frequency phonons coun
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::6928003e377e7850fc7ed1636e4a4483
https://doi.org/10.1021/acs.jctc.0c00119
https://doi.org/10.1021/acs.jctc.0c00119
Publikováno v:
Journal of Materials Chemistry A. 7:24019-24026
Most conventional materials display expansion in response to heating, so there is considerable interest in identifying materials that display the opposite behavior, negative thermal expansion (NTE). The current study investigated the temperature-indu
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::45e468572e44b1fd2e437cb5e0bb2a0f
https://doi.org/10.1039/c9ta06644f
https://doi.org/10.1039/c9ta06644f
Autor:
Rochus Schmid, Natalia Bedoya-Martínez, Egbert Zojer, Tomas Kamencek, Johannes P. Dürholt, Sandro Wieser
Controlling the transport of thermal energy is key to most applications of metal-organic frameworks. Analyzing the evolution of the effective local temperature, the interfaces between the metal nodes and the organic linkers are identified as the prim
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::16012f600642bd4fe03c826e6dbe8960
http://arxiv.org/abs/2008.10372
http://arxiv.org/abs/2008.10372
The prototypical pillared layer MOFs, formed by a square lattice of paddle-wheel units and connected by dinitrogen pillars, can undergo a breathing phasetransition by a “wine-rack” type motion of the square lattice. We studied this notyet fully u
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::451edc35a368999ac568ca464b311073
https://doi.org/10.26434/chemrxiv.11720679.v1
https://doi.org/10.26434/chemrxiv.11720679.v1
Publikováno v:
Crystal Growth & Design. 18:2699-2706
The effect of linkers with extended π-system on the topological preference of (4,4)-connected copper paddle-wheel-based metal–organic frameworks (MOFs) was investigated using the reverse topological approach (RTA) in which a genetic algorithm (GA)
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::6bad772c0852b082f9149cedbb7d91c0
https://doi.org/10.1021/acs.cgd.8b00238
https://doi.org/10.1021/acs.cgd.8b00238
Publikováno v:
The Journal of Physical Chemistry C. 121:21491-21496
We present a computational multiscale study of a metal–organic framework (MOF)/polymer composite combining micro- and mesoscopic resolution, by coupling atomistic and coarse grained (CG) force field-based molecular dynamics simulations. As a proof
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::bb50cebc8ed89419159e265ca33c3be2
https://doi.org/10.1021/acs.jpcc.7b07090
https://doi.org/10.1021/acs.jpcc.7b07090
Autor:
Johannes P. Dürholt, Rochus Schmid
Publikováno v:
Physical Review Materials. 3
This paper reports on the first ab initio molecular dynamics study of the ferroelectric sodium nitrite, shedding light on its ferroelctric-paraelectric phase transition. The remnant polarization ${P}_{r}$ was calculated using a Mulliken population an
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::f6725c40d63c36ce1f9fed514e079041
https://doi.org/10.1103/physrevmaterials.3.094408
https://doi.org/10.1103/physrevmaterials.3.094408