EPR spectroscopy and molecular dynamics modelling: a combined approach to study liquid crystals
EPR spectroscopy and molecular dynamics modelling: a combined approach to study liquid crystals
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DOI：
10.1080/02678292.2018.1508767
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发表时间：
2018-12-08
期刊：
影响因子：
2.2
通讯作者：
Oganesyan，Vasily S.
中科院分区：
文献类型：
--
作者：
Oganesyan，Vasily S.
本文综述了分子动力学模拟中引入自旋探针预测动态电子顺磁共振谱的理论和计算进展。示出的方法与应用程序的热致和溶致液晶在不同的阶段和聚集态。
This review outlines the recent theoretical and computational developments for the prediction of motional electron paramagnetic resonance spectra with introduced spin probes from molecular dynamics simulations. The methodology is illustrated with applications to thermotropic and lyotropic liquid crystals at different phases and aggregate states.