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Crystal structure prediction with theoretical methods is particularly challenging when unit cells with many atoms need to be considered. Here we employ a symmetry-driven structure search (SYDSS) method and combine it with density functional theory (D
Externí odkaz:
http://arxiv.org/abs/1811.01462
Publikováno v:
Department of Earth, Atmospheric, and Planetary Sciences Faculty Publications
The diffusion properties of noble gases in minerals are widely used to reconstruct the thermal histories of rocks. Here, we combine density functional theory (DFT) calculations with laboratory experiments to investigate controls on helium diffusion i
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=od_______540::9982fb92f5ce2636e6b80878bdc300d2
https://docs.lib.purdue.edu/cgi/viewcontent.cgi?article=1205&context=easpubs
https://docs.lib.purdue.edu/cgi/viewcontent.cgi?article=1205&context=easpubs
Publikováno v:
Domingos, Rustin; Shaik, Kareemullah M; & Militzer, Burkhard. (2018). Prediction of novel high-pressure H2O-NaCl and carbon oxide compounds with a symmetry-driven structure search algorithm. Physical Review B, 98(17). doi: 10.1103/PhysRevB.98.174107. UC Office of the President: UC Lab Fees Research Program (LFRP); a funding opportunity through UC Research Initiatives (UCRI). Retrieved from: http://www.escholarship.org/uc/item/0887r0kp
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=od_______325::a6a7a2445c27a44813a04b50fa893b16
http://www.escholarship.org/uc/item/0887r0kp
http://www.escholarship.org/uc/item/0887r0kp
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