π Electron Effects on Chemical Shift: Overview
Spin–Spin Coupling Constant: Overview
IR Spectroscopy: Hooke's Law Approximation of Molecular Vibration
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NMR Spectroscopy: Spin–Spin Coupling
Linear Approximation in Frequency Domain
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Yang Zhong1,2, Shixu Liu1,2, Binhua Zhang1,2
1Key Laboratory of Computational Physical Sciences (Ministry of Education), Institute of Computational Physical Sciences, State Key Laboratory of Surface Physics, and Department of Physics, Fudan University, Shanghai, China.
我们开发了一个机器学习框架,快速计算电子声波合 (EPC),这对于材料性能至关重要. 这种方法在保持精度的同时显著加快计算速度,使得对复杂材料的新见解成为可能.
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