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Updated: Sep 12, 2025

Probe Type II Band Alignment in One-Dimensional Van Der Waals Heterostructures Using First-Principles Calculations
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Published on: October 12, 2019

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精确的电子结构计算中的子价值轨道和扩散函数:从基酶Fe-S Dimer集群的洞察

Dayou Zhang1, Maryam Mansoori Kermani1, Donald G Truhlar1

  • 1Department of Chemistry, Chemical Theory Center, and Minnesota Supercomputing Institute, University of Minnesota, 207 Pleasant Street SE, Minneapolis, Minnesota 55455-0431, United States.

The journal of physical chemistry letters
|August 8, 2025
PubMed
概括

包括额外的亚价值基函数显著影响金属联结体复合物的电子结构计算,提高了不受限制的第二阶Møller-Plesset扰动理论 (UMP2) 能量差异的准确性.

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