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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:
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