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Updated: Jan 14, 2026

Thermochemical Studies of NiII and ZnII Ternary Complexes Using Ion Mobility-Mass Spectrometry
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Thermochemical Studies of NiII and ZnII Ternary Complexes Using Ion Mobility-Mass Spectrometry

Published on: June 8, 2022

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多级 QTAIM 丰富图形神经网络,用于解析过渡金属复合物的特性

Winston Gee1, Abigail Doyle1, Santiago Vargas1

  • 1Department of Chemistry and Biochemistry, University of California Los Angeles California 90095 USA santiagovargas921@gmail.com ana@chem.ucla.edu.

Digital discovery
|October 23, 2025
PubMed
概括

量子力学描述器增强了对过渡金属复合体的机器学习. 使用原子在分子 (QTAIM) 数据的量子理论可以提高模型性能,特别是在有限的训练数据和预测分子性质的情况下.

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