Computational molecular spectroscopy

可解释性 计算机科学 领域(数学) 光学(聚焦) 表征(材料科学) 计算模型 材料科学 生化工程 纳米技术 人工智能 物理 数学 工程类 光学 纯数学
作者
Vincenzo Barone,Silvia Alessandrini,Małgorzata Biczysko,James R. Cheeseman,David C. Clary,Anne B. McCoy,Ryan J. DiRisio,Frank Neese,Mattia Melosso,Cristina Puzzarini
出处
期刊:Nature Reviews Methods Primers [Springer Nature]
卷期号:1 (1) 被引量:356
标识
DOI:10.1038/s43586-021-00034-1
摘要

Spectroscopic techniques can probe molecular systems non-invasively and investigate their structure, properties and dynamics in different environments and physico-chemical conditions. Different spectroscopic techniques (spanning different ranges of the electromagnetic field) and their combination can lead to a more comprehensive picture of investigated systems. However, the growing sophistication of these experimental techniques makes it increasingly complex to interpret spectroscopic results without the help of computational chemistry. Computational molecular spectroscopy, born as a branch of quantum chemistry to provide predictions of spectroscopic properties and features, emerged as an independent and highly specialized field but has progressively evolved to become a general tool also employed by experimentally oriented researchers. In this Primer, we focus on the computational characterization of medium-sized molecular systems by means of different spectroscopic techniques. We first provide essential information about the characteristics, accuracy and limitations of the available computational approaches, and select examples to illustrate common trends and outcomes of general validity that can be used for modelling spectroscopic phenomena. We emphasize the need for estimating error bars and limitations, coupling accuracy with interpretability, touch upon data deposition and reproducibility issues, and discuss the results in terms of widely recognized chemical concepts. Puzzarini and colleagues explore the computational characterization of medium-sized molecular systems using different spectroscopic techniques. The Primer provides essential information about the characteristics, accuracy and limitations of current computational approaches used for modelling spectroscopic phenomena with a focus on estimating error bars, limitations and coupling interpretability to accuracy.
最长约 10秒,即可获得该文献文件

科研通智能强力驱动
Strongly Powered by AbleSci AI
更新
PDF的下载单位、IP信息已删除 (2025-6-4)

科研通是完全免费的文献互助平台,具备全网最快的应助速度,最高的求助完成率。 对每一个文献求助,科研通都将尽心尽力,给求助人一个满意的交代。
实时播报
刚刚
鄙视注册完成签到,获得积分10
刚刚
刚刚
故乡风话完成签到,获得积分20
1秒前
1秒前
Eleanor给Eleanor的求助进行了留言
2秒前
晴岚风树完成签到,获得积分10
2秒前
3秒前
李健应助11号迪西馅饼采纳,获得10
3秒前
量子星尘发布了新的文献求助30
3秒前
3秒前
3秒前
3秒前
4秒前
4秒前
莉莉发布了新的文献求助10
4秒前
hss完成签到 ,获得积分10
4秒前
4秒前
顾矜应助xuan采纳,获得10
4秒前
junfeiwang发布了新的文献求助10
5秒前
5秒前
5秒前
芒果完成签到,获得积分10
5秒前
5秒前
kk应助微醺小王采纳,获得10
5秒前
科研科完成签到,获得积分10
5秒前
6秒前
Archer发布了新的文献求助10
6秒前
6秒前
活泼身影完成签到,获得积分10
7秒前
wos发布了新的文献求助10
7秒前
7秒前
8秒前
zho发布了新的文献求助10
8秒前
8秒前
8秒前
9秒前
9秒前
老王发布了新的文献求助10
9秒前
Li发布了新的文献求助10
9秒前
高分求助中
A new approach to the extrapolation of accelerated life test data 1000
Cognitive Neuroscience: The Biology of the Mind 1000
Technical Brochure TB 814: LPIT applications in HV gas insulated switchgear 1000
ACSM’s Guidelines for Exercise Testing and Prescription, 12th edition 500
Picture Books with Same-sex Parented Families: Unintentional Censorship 500
Nucleophilic substitution in azasydnone-modified dinitroanisoles 500
不知道标题是什么 500
热门求助领域 (近24小时)
化学 材料科学 医学 生物 工程类 有机化学 生物化学 物理 内科学 纳米技术 计算机科学 化学工程 复合材料 遗传学 基因 物理化学 催化作用 冶金 细胞生物学 免疫学
热门帖子
关注 科研通微信公众号,转发送积分 3969383
求助须知:如何正确求助?哪些是违规求助? 3514211
关于积分的说明 11172730
捐赠科研通 3249476
什么是DOI,文献DOI怎么找? 1794909
邀请新用户注册赠送积分活动 875441
科研通“疑难数据库(出版商)”最低求助积分说明 804827