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All-atom ab initio energy minimization of the kaolinite crystal structure
All-atom ab initio energy minimization kaolinite crystal structure
2012/4/5
Calculationsthatminimizetheenergyandoptimizethegeometryofallatomiccoor-
dinatesfortwoproposedkaolinitecrystalstructureswereperformedusinga?rst-princi-
ples,quantumchemicalcodebasedonlocaldensityfunc...