Zobrazeno 1 - 3
of 3
pro vyhledávání: '"Anke Peguiron"'
Autor:
Hiroshi Uetsuka, Anke Peguiron, Michael Walter, Michael Moseler, Lars Pastewka, Gianpietro Moras
Diamond surfaces wear when sliding against silica – a much softer material. Although this plays a major role in chemical mechanical planarization of diamond or machining of rocks, the underlying microscopic mechanisms are hardly understood. Here, t
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::cda0d0a680859ea49f87e54e06a55532
https://publica.fraunhofer.de/handle/publica/243065
https://publica.fraunhofer.de/handle/publica/243065
We report comparisons between energy-based quantum mechanics/molecular mechanics (QM/MM) and buffered force-based QM/MM simulations in silica. Local quantities-such as density of states, charges, forces, and geometries-calculated with both QM/MM appr
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::5c6e1abac624971d7293574be027390d
http://hdl.handle.net/11368/2833495
http://hdl.handle.net/11368/2833495
Autor:
Peguiron, Anke, Ciacchi, Lucio Colombi, De Vita, Alessandro, Kermode, James R., Moras, Gianpietro
Publikováno v:
Journal of Chemical Physics; 2015, Vol. 142 Issue 6, p1-12, 12p, 1 Diagram, 2 Charts, 8 Graphs
