CONEXS: COllaborative NEtwork for X-ray Spectroscopy

CONEXS：X 射线光谱协作网络

• 批准号: EP/S022058/1
• 负责人: Thomas Penfold
• 金额: $ 13.13万
• 依托单位: Newcastle University
• 依托单位国家: 英国
• 项目类别: Research Grant
• 财政年份: 2019
• 资助国家: 英国
• 起止时间: 2019 至 无数据
• 项目状态: 已结题
• 来源: https://gtr.ukri.org/projects?ref=EP%2FS022058%2F1
• 关键词: CONEXS; COllaborative; NEtwork; ray; Spectroscopy

Scientific breakthroughs are strongly associated with technological developments, which enable the measurement of matter to an increased level of detail. A prime example of this is the development of femtosecond lasers, which opened up the field of ultrafast spectroscopy. This had a huge impact on our understanding of chemical reactions, biological functions and phase transitions in materials owing to their ability to probe, in real-time, the nuclear motion within these different types of systems. A modern revolution is underway in X-ray science with the emergence of tools capable of delivering high-brilliance ultrashort pulses of X-rays. The UK, through the Diamond Light source, investment into the European X-FEL and world-leading research groups are at the forefront of these experimental endeavors. Crucially, the complicated nature and high information context of X-ray spectroscopic observables means that a strong synergy between experiment and theory is required. However, despite the development of new theoretical methods, the exploitation of the high level methods remains relatively uncommon resulting in the full potential of the experiments not being realised. This status-quo is unacceptable, and overcoming it is one of the primary objectives of the COllaborative NEtwork for X-ray Spectroscopy (CONEXS), which will bring together experimentalists and theoreticians working in this area to achieve new levels of understanding. From the perspective of the computational community, direct engagement with experimentalists can highlight theoretical challenges and act as a catalyst for the development of new methods. From the experimental community, direct engagement with theoreticians will provide expertise in the new theoretical developments providing new opportunities for data analysis.

科学的突破与技术发展密切相关，这使得物质可以提高细节水平。一个主要的例子是飞秒激光器的发展，它打开了超快光谱的领域。这对我们对材料中化学反应，生物学功能和相变的理解产生了巨大影响，因为它们的能力实时探测了这些不同类型的系统内的核运动。 X射线科学的一场现代革命正在进行中，它出现了能够提供高毛力的X射线脉冲的工具。英国通过钻石光源，对欧洲X-Fel和世界领先的研究小组的投资处于这些实验性努力的最前沿。至关重要的是，X射线光谱可观察物的复杂性质和高信息上下文意味着需要实验和理论之间的强大协同作用。但是，尽管发展了新的理论方法，但对高水平方法的开发仍然相对罕见，导致实验的全部潜力未被实现。这种现状是不可接受的，克服它是X射线光谱协作网络（CONEXS）的主要目标之一，该目标将汇集到该领域工作以实现新水平的理解水平的实验主义者和理论家。从计算界的角度来看，与实验者的直接互动可以强调理论挑战，并充当开发新方法的催化剂。从实验社区中，与理论家的直接互动将在新的理论发展中提供专业知识，从而为数据分析提供了新的机会。

项目成果

A deep neural network for valence-to-core X-ray emission spectroscopy

• DOI: 10.1080/00268976.2022.2123406
• 发表时间: 2022-09
• 期刊: Molecular Physics
• 影响因子: 1.7
• 作者: T. Penfold;C. Rankine

Ultrafast nonadiabatic dynamics probed by nitrogen K-edge absorption spectroscopy.

• DOI: 10.1039/c9cp03019k
• 发表时间: 2020-02
• 期刊: Physical chemistry chemical physics : PCCP
• 作者: T. Northey;J. Norell;A. Fouda;N. Besley;M. Odelius;Thomas J Penfold

The Role of Structural Representation in the Performance of a Deep Neural Network for X-ray Spectroscopy

• DOI: 10.3390/molecules25112715
• 发表时间: 2020-06
• 期刊: Molecules
• 影响因子: 4.6
• 作者: Marwah M M Madkhali-Marwah-M-M-Madkhali-93008847;C. Rankine;T. Penfold

On the analysis of X-ray absorption spectra for polyoxometallates

• DOI: 10.1016/j.cplett.2021.138893
• 发表时间: 2021-07-29
• 期刊: CHEMICAL PHYSICS LETTERS
• 影响因子: 2.8
• 作者: Falbo, E.;Rankine, C. D.;Penfold, T. J.
• 通讯作者: Penfold, T. J.