在过渡金属复合体中计算交换合常量与张量产品选择配置相互作用

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Updated: Feb 6, 2026

Synthesis and Performance Characterizations of Transition Metal Single Atom Catalyst for Electrochemical CO2 Reduction
10:57

Synthesis and Performance Characterizations of Transition Metal Single Atom Catalyst for Electrochemical CO2 Reduction

Published on: April 10, 2018

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Arnab Bachhar1, Nicholas J Mayhall1

  • 1Department of Chemistry, Indiana University, Bloomington, Indiana 47405, United States.

Journal of chemical theory and computation
|February 4, 2026
PubMed
概括

我们介绍了Tensor产品选择配置交互 (TPSCI) 用于研究过渡金属复合体. TPSCI提供精确的磁交换合常量 (J) 和计算效率,为密度矩阵重规范化组 (DMRG) 提供了替代方案.

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