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26 积分 2026-10-02 加入
Exploring Local Reactivity of Large Systems through Combining Conceptual DFT and the GFN2-xTB Method
3小时前
已完结
Infrared Spectroscopy of Liquid Solutions as a Benchmarking Tool of Semiempirical QM Methods: The Case of GFN2-xTB
3小时前
已完结
Extended Conductor-like Polarizable Continuum Solvation Model (CPCM-X) for Semiempirical Methods
3小时前
已完结
Quantum Chemical Calculation of pKas of Environmentally Relevant Functional Groups: Carboxylic Acids, Amines, and Thiols in Aqueous Solution
11天前
已完结
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