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DFT, Monte-Carlo and classical simulation studies of crystals, surfaces and zeolites

DFT, Monte-Carlo and classical simulation studies of crystals, surfaces and zeolites. Molecular Mechanics Theory Binding of molecules to surfaces Monte-Carlo of Metal Organic F rameworks MC of Hydrocarbons in Zeolites Defect migration QM Methods Theory DMol Lanthanum Catalysis

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Angular portion good - PowerPoint PPT Presentation

DFT, Monte-Carlo and classical simulation studies of crystals, surfaces and zeolites