The Dynamics and Spectroscopy of Intersystem-Crossing in Solution and at Metal Surfaces

溶液中和金属表面的系间窜越的动力学和光谱学

基本信息

  • 批准号:
    1764365
  • 负责人:
  • 金额:
    $ 45万
  • 依托单位:
  • 依托单位国家:
    美国
  • 项目类别:
    Continuing Grant
  • 财政年份:
    2018
  • 资助国家:
    美国
  • 起止时间:
    2018-05-01 至 2022-04-30
  • 项目状态:
    已结题

项目摘要

Joseph Subotnik of the University of Pennsylvania is supported by an award from the Theory, Models and Computational Methods program in the Chemistry division to develop new computational and theoretical techniques for uncovering when and how molecules change spin state and potentially emit light in the form of phosphorescence (which is commonly observed). Subotnik is also exploring how the presence of a metal surface affects changes in spin state. The software tools developed by this proposal are being released on the PI's github page and in modern electronic structure packages, e.g. Q-Chem. The outreach activities of this proposal include an annual conference in theoretical chemistry (the Penn Conference in Theoretical Chemistry) which is very inexpensive for the public (and often free) and which also offers exceptional graduate students and postdocs the chance to speak. In more detail, Subotnik and his research group are developing computational tools in both electronic structure and dynamics for quantifying spin crossovers, so that one can monitor the flow of energy and population in the condensed phase. On the electronic structure side, they are calculating energies, gradients and derivative couplings that are consistent with most nonadiabatic dynamics algorithms. On the dynamics side, Subotnik and coworkers are formulating a theory of the electronic friction tensor at a metal surface that is consistent with spin-orbit coupling, so that the effects of spin changes near a metal surface can be estimated and the branching of triplet states can be quantified. The Subotnik group is also investigating how spin effects enter into semiclassical electrodynamics, beyond mean-field theory.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.
宾夕法尼亚大学的约瑟夫·苏博特尼克(Joseph Subotnik)获得了化学学部理论、模型和计算方法项目的奖励,他开发了新的计算和理论技术,用于揭示分子何时以及如何改变自旋状态,并可能以磷光的形式发光(这是普遍观察到的)。Subotnik也在探索金属表面的存在如何影响自旋态的变化。由该提案开发的软件工具正在PI的github页面和现代电子结构包(例如Q-Chem)中发布。该提案的推广活动包括一年一度的理论化学会议(宾夕法尼亚大学理论化学会议),该会议对公众来说非常便宜(通常是免费的),并且还为优秀的研究生和博士后提供发言的机会。更详细地说,Subotnik和他的研究小组正在开发用于量化自旋交叉的电子结构和动力学的计算工具,这样人们就可以监控凝聚态中的能量和人口流动。在电子结构方面,他们正在计算与大多数非绝热动力学算法一致的能量、梯度和导数耦合。在动力学方面,Subotnik和同事正在制定一个金属表面的电子摩擦张量理论,该理论与自旋-轨道耦合一致,因此可以估计金属表面附近自旋变化的影响,并且可以量化三重态的分支。Subotnik小组也在研究自旋效应如何超越平均场理论进入半经典电动力学。该奖项反映了美国国家科学基金会的法定使命,并通过使用基金会的知识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

期刊论文数量(8)
专著数量(0)
科研奖励数量(0)
会议论文数量(0)
专利数量(0)
A “backtracking” correction for the fewest switches surface hopping algorithm
针对最少开关表面跳跃算法的“回溯”修正
  • DOI:
    10.1063/5.0022436
  • 发表时间:
    2020
  • 期刊:
  • 影响因子:
    0
  • 作者:
    Miao, Gaohan;Bian, Xuezhi;Zhou, Zeyu;Subotnik, Joseph
  • 通讯作者:
    Subotnik, Joseph
A Necessary Trade-off for Semiclassical Electrodynamics: Accurate Short-Range Coulomb Interactions versus the Enforcement of Causality?
半经典电动力学的必要权衡:准确的短程库仑相互作用与因果关系的执行?
  • DOI:
    10.1021/acs.jpclett.8b02309
  • 发表时间:
    2018
  • 期刊:
  • 影响因子:
    0
  • 作者:
    Li, Tao E.;Chen, Hsing-Ta;Nitzan, Abraham;Sukharev, Maxim;Subotnik, Joseph E.
  • 通讯作者:
    Subotnik, Joseph E.
TD-DFT spin-adiabats with analytic nonadiabatic derivative couplings
具有解析非绝热导数耦合的 TD-DFT 自旋绝热
  • DOI:
    10.1063/1.5126440
  • 发表时间:
    2020
  • 期刊:
  • 影响因子:
    0
  • 作者:
    Bellonzi, Nicole;Alguire, Ethan;Fatehi, Shervin;Shao, Yihan;Subotnik, Joseph E.
  • 通讯作者:
    Subotnik, Joseph E.
A demonstration of consistency between the quantum classical Liouville equation and Berry’s phase and curvature for the case of complex Hamiltonians
复数哈密顿量情况下量子经典刘维尔方程与贝里相位和曲率之间的一致性证明
  • DOI:
    10.1063/1.5116210
  • 发表时间:
    2019
  • 期刊:
  • 影响因子:
    0
  • 作者:
    Subotnik, Joseph;Miao, Gaohan;Bellonzi, Nicole;Teh, Hung-Hsuan;Dou, Wenjie
  • 通讯作者:
    Dou, Wenjie
Modeling nonadiabatic dynamics with degenerate electronic states, intersystem crossing, and spin separation: A key goal for chemical physics
  • DOI:
    10.1063/5.0039371
  • 发表时间:
    2021-03-21
  • 期刊:
  • 影响因子:
    4.4
  • 作者:
    Bian, Xuezhi;Wu, Yanze;Subotnik, Joseph E.
  • 通讯作者:
    Subotnik, Joseph E.
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Joseph Subotnik其他文献

Joseph Subotnik的其他文献

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{{ truncateString('Joseph Subotnik', 18)}}的其他基金

Towards a Merger of Nonadiabatic Molecular Dynamics and Spintronics
非绝热分子动力学与自旋电子学的合并
  • 批准号:
    2102402
  • 财政年份:
    2021
  • 资助金额:
    $ 45万
  • 项目类别:
    Standard Grant
CAREER: Quantum Chemistry for Predicting and Quantifying Photoinduced Nonadiabatic Dynamics
职业:预测和量化光致非绝热动力学的量子化学
  • 批准号:
    1150851
  • 财政年份:
    2012
  • 资助金额:
    $ 45万
  • 项目类别:
    Continuing Grant
International Research Fellowship Program: Quantitative Modeling of Molecular Conduction and Correlated Multibody Scattering
国际研究奖学金计划:分子传导和相关多体散射的定量建模
  • 批准号:
    0701345
  • 财政年份:
    2007
  • 资助金额:
    $ 45万
  • 项目类别:
    Fellowship

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A national network for magnetic resonance spectroscopy
国家磁共振波谱网络
  • 批准号:
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    2024
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CAREER: Many-Body Green's Function Framework for Materials Spectroscopy
职业:材料光谱的多体格林函数框架
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    2024
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Collaborative Research: NSF-ANR MCB/PHY: Probing Heterogeneity of Biological Systems by Force Spectroscopy
合作研究:NSF-ANR MCB/PHY:通过力谱探测生物系统的异质性
  • 批准号:
    2412551
  • 财政年份:
    2024
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    $ 45万
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    Standard Grant
Angular Goos-Hanchen Shift Spectroscopy via Mid-Infrared Photothermal Effect
通过中红外光热效应进行角古斯-汉欣位移光谱
  • 批准号:
    24K17628
  • 财政年份:
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    $ 45万
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    Grant-in-Aid for Early-Career Scientists
CAREER: Multi-isotopologue absorption spectroscopy for hydrogen-carrier and nitrogen-based low-carbon energy
职业:氢载体和氮基低碳能源的多同位素吸收光谱
  • 批准号:
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CAREER: Tiny Drops of Acid: Microwave Spectroscopy and Isomer-resolved IR Spectroscopy of Hydrohalic Acid-Water Clusters
职业:微小的酸滴:氢卤酸-水簇的微波光谱和异构体分辨红外光谱
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    2340303
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    2024
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CAREER: Structure-Specific Fluorescence Spectroscopy to Dissect Conformational Heterogeneity in Macromolecules
职业:结构特异性荧光光谱分析大分子的构象异质性
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Deciphering the Competing Mechanisms of Li Microstructure Formation in Solid Electrolytes with Nuclear Magnetic Resonance Spectroscopy (NMR) and Imaging (MRI)
利用核磁共振波谱 (NMR) 和成像 (MRI) 解读固体电解质中锂微结构形成的竞争机制
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RII Track-4:NSF: Introducing Quantum Logic Spectroscopy to Greater Southern Nevada as a Vital Quantum Control and Information Process Method
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Electron momentum spectroscopy of radiosensitizers New benchmark data for assessing the theoretical models
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