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Updated: Jul 2, 2025

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计算新出现的超基和多基物质的准确键解离能:使用基于连接性的等级体系实现化学准确性

Samir Kumar Nayak1, Sharma S R K C Yamijala2

  • 1Department of Chemistry, Indian Institute of Technology Madras, Chennai 600036 India; Centre for Atomistic Modelling and Materials Design, Indian Institute of Technology Madras, Chennai 600036, India.

Journal of hazardous materials
|February 20, 2024
PubMed
概括

本研究引入了一种修改的基于连接性的层次结构 (CBH) 方案,以准确计算和多基物质 (PFAS) 的键解离能 (BDE). 该方法为PFAS降解研究提供了高精度但资源密集的量子化学计算的计算效率高的替代方案.

关键词:
准确度 准确度 准确度 准确度 准确度债券分离的能量是债券分离的能量.基于连接的层次结构方法.降解降解是一种降解.在PFAS中,有很多方法.

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