Linear Approximation in Frequency Domain
IR Spectroscopy: Hooke's Law Approximation of Molecular Vibration
IR Spectrum Peak Splitting: Symmetric vs Asymmetric Vibrations
Determination of Expected Frequency
Magnetic Vector Potential
Linear Approximation in Time Domain
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1Institute of Theoretical Chemistry, College of Chemistry, Jilin University, 2519 Jiefang Road, Changchun 130023, P. R. China.
我们开发了一种机器学习方法,使用范围校正深潜力 (DPRc) 模型来加快振动频谱模拟. 这种方法显著减少了计算时间,同时保持了分子系统的准确性.
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