Applications of SCC-DFTB method in important chemical systems - PowerPoint PPT Presentation

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Applications of SCC-DFTB method in important chemical systems

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Accurate: bridging low-accuracy MM fields with high-level ab initio QM methods ... 2. Recover ab initio free energetics from SCC-DFTB simulations. BH(aq, DFT) B ... – PowerPoint PPT presentation

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