论文标题
与YAMBO代码的从头算循环二色性：二肽的应用
Ab initio Circular Dichroism with the Yambo code: applications to dipeptides
论文作者
论文摘要
圆二色性（CD）光谱是一种用于表征手性分子的有用技术。它比对分子构象的总吸收更敏感，并且通常用于识别对映异构体。我们在这里提出了CD的第一条原理实施，并应用于三个环形二肽。我们的CD分子方法已集成到分布在GPL下的Yambo代码[1]的5.0释放中。
Circular dichroism (CD) spectroscopy is a useful technique for characterizing chiral molecules. It is more sensitive than total absorption to molecule conformation, and it is routinely used to identify enantiomers. We present here a first principles implementation of CD with application to three cyclo-dipeptides. Our CD approach for molecules has been integrated in the 5.0 release of the Yambo code [1], distributed under GPL.
