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Updated: Jul 15, 2026

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

半氨酸乙基基的电子结构:DFT和相关的ab initio研究

Maurice van Gastel1, Wolfgang Lubitz, Günter Lassmann

  • 1Max-Planck-Institut für Bioanorganische Chemie, Stiftstrasse 34-36, D-45470, Muelheim on the Ruhr, Germany. vgastel@mpi-muelheim.de

Journal of the American Chemical Society
|February 20, 2004
PubMed
概括

这项研究揭示了精确的电子磁共振 (EPR) 分析囊二烯基激素需要先进的计算. 硫轨道的近退化显著影响g值,需要进行三级校正以精确的结构识别.

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