Zobrazeno 1 - 10
of 34
pro vyhledávání: '"Classical force fields"'
Akademický článek
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Autor:
Nicolae Goga, Leonhard Mayrhofer, Ionut Tranca, Silvia Nedea, Koen Heijmans, Veerapandian Ponnuchamy, Andrei Vasilateanu
Publikováno v:
Catalysts, Vol 11, Iss 7, p 807 (2021)
In this review, we provide a short overview of the Molecular Dynamics (MD) method and how it can be used to model the water splitting process in photoelectrochemical hydrogen production. We cover classical non-reactive and reactive MD techniques as w
Externí odkaz:
https://doaj.org/article/fffb82bee7144629adcbf1740d0f059e
We present the coupling of two frameworks -- the pseudo-open boundary simulation method known as constant potential Molecular Dynamics simulations (C$\mu$MD), combined with QMMD calculations -- to describe the properties of graphene electrodes in con
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::6dc78b4d6b55c8421379c95f2846d2f9
http://arxiv.org/abs/2212.03990
http://arxiv.org/abs/2212.03990
Publikováno v:
Catalysts. 11(7)
In this review, we provide a short overview of the Molecular Dynamics (MD) method and how it can be used to model the water splitting process in photoelectrochemical hydrogen production. We cover classical non-reactive and reactive MD techniques as w
Autor:
Andrei Vasilateanu, Nicolae Goga, Leonhard Mayrhofer, Ionut Tranca, SV Silvia Nedea, Koen Heijmans, Veerapandian Ponnuchamy
Publikováno v:
Catalysts, Vol 11, Iss 807, p 807 (2021)
In this review, we provide a short overview of the Molecular Dynamics (MD) method and how it can be used to model the water splitting process in photoelectrochemical hydrogen production. We cover classical non-reactive and reactive MD techniques as w
Autor:
Ivana S. Djordjević, Rahma Dahmani, S. Ben Yaghlane, Gilberte Chambaud, Salima Boughdiri, Majdi Hochlaf, Sonja Grubišić
Publikováno v:
Journal of Chemical Physics
In search for future good adsorbents for CO2 capture, a nitrogen-rich triazole-type Metal-Organic Framework (MOF) is proposed based on the rational design and theoretical molecular simulations. The structure of the proposed MOF, named Zinc Triazolate
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::edb663cf5e79390244f6af023f046455
http://cer.ihtm.bg.ac.rs/bitstream/id/20027/5-0037594.pdf
http://cer.ihtm.bg.ac.rs/bitstream/id/20027/5-0037594.pdf
Autor:
Lid, Steffen
The biomimetic production of micro- and nanostructures from magnetic materials is a suitable way to replace conventional methods with an environmentally friendly and sustainable solution. Biomineralization is nature's way of synthesizing inorganic ma
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=od_______139::7ab851610624c5c3ab34d0ed3b153a27
https://media.suub.uni-bremen.de/handle/elib/1485
https://media.suub.uni-bremen.de/handle/elib/1485
Autor:
Sweere, A.J.M.
Publikováno v:
None
This thesis provides an overview of the development of the Pair Configuration to Molecular Activity Coefficient (PAC-MAC) model. PAC-MAC is a computational method to predict thermodynamic miscibility properties of various molecular solutions. Example
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=dedup_wf_001::e8da42c6e3b40b195e317b826e1d276c
http://hdl.handle.net/1887/49551
http://hdl.handle.net/1887/49551
Publikováno v:
Journal of Physics: Condensed Matter
We realize Lobachevsky geometry in a simulation lab, by producing a carbon-based energetically stable molecular structure, arranged in the shape of a Beltrami pseudosphere. We find that this structure: (i) corresponds to a non-Euclidean crystallograp
Akademický článek
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