化学
星团(航天器)
二聚体
光谱学
质子化
谱线
红外光谱学
势能面
分拆(数论)
电喷雾电离
层次聚类
原子物理学
聚类分析
分子物理学
计算化学
分子
离子
组合数学
人工智能
物理
有机化学
计算机科学
量子力学
数学
程序设计语言
天文
作者
Weiqiang Fu,W. Scott Hopkins
标识
DOI:10.1021/acs.jpca.7b10303
摘要
The low-energy region of the potential energy surface (PES) of the protonated phenylalanine/serine dimer is mapped using the basin-hoping search algorithm, and 37 isomers are identified within 180 kJ·mol–1 of the global-minimum structure. Cluster structures are grouped using hierarchical clustering to partition the PES in terms of nuclear configuration. Calculated IR spectra for the various isomers are then compared with the isomer-specific IR spectra by means of the cosine distance metric to facilitate spectral assignment and identify which regions of the PES are populated in the electrospray ionization process.
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