相关实验视频

Updated: Feb 24, 2026

Excitonic Hamiltonians for Calculating Optical Absorption Spectra and Optoelectronic Properties of Molecular Aggregates and Solids
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Excitonic Hamiltonians for Calculating Optical Absorption Spectra and Optoelectronic Properties of Molecular Aggregates and Solids

Published on: May 27, 2020

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UTDA-xDH:通过XYG3型双混合密度函数在不受限制的Tamm-Dancoff近似中精确的双倍激发能量

Qinjie Yang1, Xin Xu1,2

  • 1Collaborative Innovation Centre of Chemistry for Energy Materials (iChEM), Shanghai Key Laboratory of Molecular Catalysis and Innovation Materials, MOE Laboratory for Computational Physical Science, Research Center for Chemical Theory, Department of Chemistry, Fudan University, Shanghai 200438, China.

The journal of physical chemistry letters
|February 23, 2026
PubMed
概括

我们介绍UTDA-xDH,一种用于激发状态计算的新计算方法. 这种方法准确地预测了激素的激发能量,优于传统方法和竞争先进技术.

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Published on: January 25, 2020

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Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry12:11

Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry

Published on: April 8, 2020

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¹H NMR Signal Multiplicity: Splitting Patterns

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