hartree-fock simulation

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Convergence of surface energy calculations for various methods: (001), (012), (100) hematite and the applicability of the standard approach.
Stirner, Thomas;Scholz, David;Sun, Jizhong;
2020 journal of physics condensed matter : an institute... DOI: 10.1088/1361-648X/ab... 157 views
2
Geochemical Multisurface Modeling of Reactive Zinc Speciation in Compost as Influenced by Extraction Conditions.
Klinkert, Susan;Comans, Rob N J;
2020 Environmental science & technology DOI: 10.1021/acs.est.9b04... 205 views

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surface energy hematite convergence