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Updated: Jun 10, 2025

Synthesis of a Thiol Building Block for the Crystallization of a Semiconducting Gyroidal Metal-sulfur Framework
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Published on: April 9, 2018

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描述二硫化物键:从密度函数理论到"乐高"方法

Silvia Alessandrini1, Hexu Ye1, Malgorzata Biczysko2

  • 1Dipartimento di Chimica "Giacomo Ciamician", Università di Bologna, Via F. Selmi 2, 40126 Bologna, Italy.

The journal of physical chemistry. A
|October 18, 2024
PubMed
概括

本研究对计算方法进行了基准测试,以准确确定二硫化物化合物的分子结构. "乐高"方法被证明是有效的,确定了PBE0,M06-2X和DSD-PBEP86作为S-S债券分析的顶密度函数理论 (DFT) 方法.

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