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Development of New Density Functionals |
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Metallic Cluster Model |
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SPC Model for Metal Oxides |
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Neural Network Approach for Accurate and Efficient Prediction of Energetics |
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DFT Methods for Accurate and Efficient Calculations of NMR Properties |
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DFT/MM for Accurate and Efficient Descriptions of Non-bonded Interactions |
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hemisorptions and Reactions on Metal Surfaces and Metal Oxide Surfaces |
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Mechanisms of Heterogeneous Catalysis |
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Spectroscopic Properties of Electrochemical Systems |
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Chemistry and Physics of Silicon Surfaces and Nano Materials |
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Mechanisms of Homogeneous Catalysis and Some Important Biosystems |
