Manifestation of Magnetic Field Effects in Molecular Dynamics

分子动力学中磁场效应的表现

• 批准号: 2154346
• 负责人: Xiaosong Li
• 金额: $ 51万
• 依托单位: University of Washington
• 依托单位国家: 美国
• 项目类别: Continuing Grant
• 财政年份: 2022
• 资助国家: 美国
• 起止时间: 2022-05-01 至 2025-04-30
• 项目状态: 未结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=2154346&HistoricalAwards=false
• 关键词: Manifestation; Magnetic; Field; Effects; Molecular

Xiaosong Li of the University of Washington is supported by an award from the Chemical Theory, Models and Computational Methods program in the Division of Chemistry to develop computational methods for gaining in-depth knowledge about chemical processes driven by magnetic fields. These phenomena underlie the advancement of new technologies that are crucial to sustainable energy, catalysis, quantum computing, and other applications that can immediately impact society. Xiaosong Li will develop new computational methods to model chemical processes driven by magnetic fields in order to interpret current experimental data, as well as inform the rational design of future experiments and technological improvements. This research program will provide a mechanism for advanced interdisciplinary education and training in the areas of inorganic, theoretical, physical, and materials chemistry, to prepare participating undergraduate and graduate students for future careers in science, engineering, and education. Students will also have unique opportunities to gain experience in software development for high-performance computing.The specific goal of this project is to develop new theoretical and computational capacities to simulate magneto quantum dynamics, driven by not only electric field, but also magnetic field. This project includes new method developments to enable the full description of the interaction between a molecule (electrons and nuclei) and electromagnetic fields, to model characteristics of molecular dynamics perturbed by a finite magnetic field and probed by optical pulses. New computational algorithmic advances will be distributed through the open-source relativistic spectroscopy and quantum dynamics software, Chronus Quantum. By providing a time-resolved interpretation for the chemical dynamics encoded in magneto-optical spectra, the proposed development will aid in the design of new catalyst and quantum materials that exhibit desirable magnetic and optical properties, with the potential for revolutionary and transformative impact in the broader scientific community and beyond. The proposed development represents the next frontier for innovations in computational spectroscopy which will have far-reaching impact in the education and training of researchers in multidisciplinary scientific communities; including chemistry, physics, nano- and surface-science, and other fields that rely on these cutting-edge spectroscopic methods.This award reflects NSF's statutory mission and has been deemed worthy of support through evaluation using the Foundation's intellectual merit and broader impacts review criteria.

华盛顿大学的李晓松获得了化学系化学理论、模型和计算方法项目的资助，致力于开发计算方法，以深入了解磁场驱动的化学过程。这些现象是新技术进步的基础，这些新技术对于可持续能源、催化、量子计算和其他可以立即影响社会的应用至关重要。李晓松将开发新的计算方法来模拟磁场驱动的化学过程，以解释当前的实验数据，并为未来实验和技术改进的合理设计提供信息。该研究项目将为无机、理论、物理和材料化学领域的高级跨学科教育和培训提供机制，为参与的本科生和研究生未来在科学、工程和教育领域的职业做好准备。学生还将有独特的机会获得高性能计算软件开发的经验。该项目的具体目标是开发新的理论和计算能力来模拟不仅由电场驱动而且由磁场驱动的磁量子动力学。该项目包括新方法的开发，能够全面描述分子（电子和原子核）与电磁场之间的相互作用，模拟受有限磁场扰动并由光脉冲探测的分子动力学特征。新的计算算法进步将通过开源相对论光谱和量子动力学软件 Chronus Quantum 进行分发。通过为磁光光谱中编码的化学动力学提供时间分辨的解释，拟议的开发将有助于设计新的催化剂和量子材料，这些材料表现出理想的磁和光学特性，并有可能在化学领域产生革命性和变革性的影响。更广泛的科学界及其他领域。拟议的发展代表了计算光谱学创新的下一个前沿，这将对多学科科学界研究人员的教育和培训产生深远的影响；包括化学、物理、纳米和表面科学以及依赖这些尖端光谱方法的其他领域。该奖项反映了 NSF 的法定使命，并通过使用基金会的智力价值和更广泛的影响审查标准进行评估，被认为值得支持。

项目成果

Nature of the Ultrafast Interligands Electron Transfers in Dye-Sensitized Solar Cells

染料敏化太阳能电池中超快配位体电子转移的性质

• DOI: 10.1021/jacsau.2c00556
• 发表时间: 2023-01-23
• 期刊: JACS Au
• 影响因子: 8
• 作者: Perrella, Fulvio;Li, Xiaosong;Petrone, Alessio;Rega, Nadia
• 通讯作者: Rega, Nadia

Bridge-Mediated Metal-to-Metal Electron and Hole Transfer in a Supermolecular Dinuclear Complex: A Computational Study Using Quantum Electron–Nuclear Dynamics

超分子双核配合物中桥介导的金属间电子和空穴转移：利用量子电子核动力学的计算研究

• DOI: 10.1021/acs.jpca.2c07870
• 发表时间: 2023-03
• 期刊: The Journal of Physical Chemistry A
• 作者: Liu, Xiaolin;Hayes, Dugan;Chen, Lin X.;Li, Xiaosong
• 通讯作者: Li, Xiaosong

Ligand-Structure-Dependent Coherent Vibrational Wavepacket Dynamics in Pyrazolate-Bridged Pt(II) Dimers

吡唑酯桥 Pt(II) 二聚体中配体结构依赖性相干振动波包动力学

• DOI: 10.1021/acs.jpcc.2c02256
• 发表时间: 2022-07
• 期刊: The Journal of Physical Chemistry C
• 作者: Kim, Tae Wu;Kim, Pyosang;Mills, Alexis W.;Chakraborty, Arnab;Kromer, Sarah;Valentine, Andrew J.;Castellano, Felix N.;Li, Xiaosong;Chen, Lin X.
• 通讯作者: Chen, Lin X.

Understanding External Pressure Effects and Interlayer Orbital Exchange Pathways in the Two-Dimensional Magnet─Chromium Triiodide

了解二维磁体三碘化铬中的外部压力效应和层间轨道交换路径

• DOI: 10.1021/acs.jpcc.2c03884
• 发表时间: 2022-11-07
• 期刊: The Journal of Physical Chemistry C
• 作者: R. Beck;Shichao Sun;Xiaodong Xu;D. Gamelin;Ting Cao;Xiaosong Li
• 通讯作者: Xiaosong Li

Simultaneous Optimization of Nuclear–Electronic Orbitals

核电子轨道的同步优化

• DOI: 10.1021/acs.jpca.2c05172
• 发表时间: 2022-10
• 期刊: The Journal of Physical Chemistry A
• 作者: Liu, Aodong;Chow, Mathew;Wildman, Andrew;Frisch, Michael J.;Hammes;Li, Xiaosong
• 通讯作者: Li, Xiaosong