Ab Initio Circular Dichroism with the Yambo Code: Applications to Dipeptides

Elena Molteni,Giancarlo Cappellini,Davide Sangalli

IOP Conference Series Materials Science and Engineering（2022）

European Theoretical Spectroscopy Facility

Cited 1|Views11

Abstract

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.

Translated text

Key words

Circular Dichroism,Vibrational Circular Dichroism,Chiroptical Spectroscopy

Bibtex

AI Read Science

AI Summary

AI Summary is the key point extracted automatically understanding the full text of the paper, including the background, methods, results, conclusions, icons and other key content, so that you can get the outline of the paper at a glance.

Example

Background

Key content

Introduction

Methods

Results

Related work

Fund

Key content

Pretraining has recently greatly promoted the development of natural language processing (NLP)
We show that M6 outperforms the baselines in multimodal downstream tasks, and the large M6 with 10 parameters can reach a better performance
We propose a method called M6 that is able to process information of multiple modalities and perform both single-modal and cross-modal understanding and generation
The model is scaled to large model with 10 billion parameters with sophisticated deployment, and the 10 -parameter M6-large is the largest pretrained model in Chinese
Experimental results show that our proposed M6 outperforms the baseline in a number of downstream tasks concerning both single modality and multiple modalities We will continue the pretraining of extremely large models by increasing data to explore the limit of its performance

Try using models to generate summary,it takes about 60s

Must-Reading Tree

Example

Generate MRT to find the research sequence of this paper

Data Disclaimer

The page data are from open Internet sources, cooperative publishers and automatic analysis results through AI technology. We do not make any commitments and guarantees for the validity, accuracy, correctness, reliability, completeness and timeliness of the page data. If you have any questions, please contact us by email: report@aminer.cn

Chat Paper

【要点】：本文提出了一种基于Yambo代码的从头计算圆二色性（CD）方法，并将其应用于三种环状二肽，为手性分子研究提供了新的理论工具。

【方法】：作者使用从头计算方法在Yambo代码中实现了圆二色性的计算。

【实验】：通过在Yambo代码的5.0版本中集成的CD方法，对三种环状二肽进行了计算，具体数据集名称未在摘要中提及，但结果是集成了从头计算CD方法。

去 AI 文献库对话