Advances in Coupled-Cluster Theory with Molecular Applications
耦合簇理论及其分子应用的进展
基本信息
- 批准号:1012743
- 负责人:
- 金额:$ 56.29万
- 依托单位:
- 依托单位国家:美国
- 项目类别:Standard Grant
- 财政年份:2010
- 资助国家:美国
- 起止时间:2010-09-01 至 2014-08-31
- 项目状态:已结题
- 来源:
- 关键词:
项目摘要
John Stanton of the University of Texas Austin is supported by an award from the Theory, Models and Computational Methods program in the Chemistry division to develop new computational and theoretical approaches based on coupled-cluster theory that are aimed at specific applications. The award is co-funded by a pilot program in OCI promoting the reuse of Cyberinfrastructure (CI) elements. The Stanton group is developing methods to treat radicals and biradicals, developing (quasi)diabatic representations for interacting systems, improving the implementation of other high-accuracy coupled-cluster techniques and extending their ability to describe the spectra of strongly interacting systems to include molecules for which a low-order polynomial representation of the potential is inadequate. Applications include spectroscopically interesting problems such as the nitrate radical and high-resolution electronic and photoelectron spectra of radicals and transient intermediates. An additional application is a project aimed at determining molecular mechanisms of thermal degradation of prototype biomass molecules. Much of the application work is done in collaboration with leading experimental groups in the United States. The theoretical method development performed by the Stanton group is ultimately included in the computational package cfour1 which is distributed free of charge. The tools that the Stanton group develops for analyzing molecular spectra are aimed at a broad group of researchers, particularly experimentalists who are not experts in computational chemistry. The research funded under this program is extending the usefulness of these codes to a wider group of scientists. Undergraduates are very involved in this research program.
德克萨斯大学奥斯汀分校的John Stanton获得了化学系理论,模型和计算方法项目的奖项,以开发基于耦合簇理论的新的计算和理论方法,这些方法针对特定的应用。该奖项由OCI的一个试点计划共同资助,旨在促进网络基础设施(CI)元素的重用。 斯坦顿小组正在开发处理自由基和双自由基的方法,开发相互作用系统的(准)非绝热表示,改进其他高精度耦合簇技术的实施,并扩展其描述强相互作用系统光谱的能力,以包括势的低阶多项式表示不充分的分子。应用包括光谱有趣的问题,如硝酸根和高分辨率的电子和光电子光谱的自由基和瞬态中间体。另一个应用是一个旨在确定原型生物质分子热降解的分子机制的项目。大部分应用工作是与美国的主要实验小组合作完成的。Stanton小组进行的理论方法开发最终包含在免费分发的计算包cfour1中。 斯坦顿小组开发的用于分析分子光谱的工具针对的是广泛的研究人员,特别是那些不是计算化学专家的实验学家。该计划资助的研究正在将这些代码的有用性扩展到更广泛的科学家群体。本科生非常参与这项研究计划。
项目成果
期刊论文数量(0)
专著数量(0)
科研奖励数量(0)
会议论文数量(0)
专利数量(0)
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John Stanton其他文献
Limits to range expansion in the native annual legume Chamaecrista fasciculata.
本土一年生豆科植物 Chamaecrista fasciculata 范围扩张的限制。
- DOI:
- 发表时间:
2011 - 期刊:
- 影响因子:0
- 作者:
John Stanton - 通讯作者:
John Stanton
Electron-nuclear decoupling at a spin clock transition
自旋时钟跃迁时的电子核解耦
- DOI:
- 发表时间:
2023 - 期刊:
- 影响因子:5.5
- 作者:
Krishnendu Kundu;Jia Chen;Silas Hoffman;J. Marbey;Dorsa Komijani;Yan Duan;A. Gaita;John Stanton;Xiaoguang Zhang;Hai;Stephen Hill - 通讯作者:
Stephen Hill
Does a facultative mutualism limit species range expansion?
兼性共生会限制物种范围的扩展吗?
- DOI:
10.1007/s00442-011-1958-4 - 发表时间:
2011 - 期刊:
- 影响因子:2.7
- 作者:
John Stanton;Carolyn G. Anderson - 通讯作者:
Carolyn G. Anderson
In defense of P values: comment on the statistical methods actually used by ecologists.
捍卫 P 值:评论生态学家实际使用的统计方法。
- DOI:
- 发表时间:
2014 - 期刊:
- 影响因子:4.8
- 作者:
John Stanton;Cíntia Gomes de Freitas;Cristian S. Dambros - 通讯作者:
Cristian S. Dambros
THE INIA TEXAS GENE EXPRESSION DATABASE AN ONLINE TOOL FOR ALCOHOL GENOMICS
INIA 德克萨斯州基因表达数据库 酒精基因组学在线工具
- DOI:
- 发表时间:
2012 - 期刊:
- 影响因子:0
- 作者:
Sebastien M. Weyn;Igor Ponomarev Date;Edward Marcotte Date;John Stanton - 通讯作者:
John Stanton
John Stanton的其他文献
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{{ truncateString('John Stanton', 18)}}的其他基金
Advances in Coupled-Cluster Theory with Molecular Applications
耦合簇理论及其分子应用的进展
- 批准号:
1664325 - 财政年份:2017
- 资助金额:
$ 56.29万 - 项目类别:
Continuing Grant
CDS&E: Advances in Coupled-Cluster Theory with Molecular Applications
CDS
- 批准号:
1361031 - 财政年份:2014
- 资助金额:
$ 56.29万 - 项目类别:
Standard Grant
NEESR: Seismic Resilience of Pre-Tensioned Bridge Bents
NEESR:预张法桥梁弯矩的抗震能力
- 批准号:
1207903 - 财政年份:2012
- 资助金额:
$ 56.29万 - 项目类别:
Standard Grant
Advances in Coupled-Cluster Theory with Molecular Applications
耦合簇理论及其分子应用的进展
- 批准号:
0710146 - 财政年份:2007
- 资助金额:
$ 56.29万 - 项目类别:
Continuing Grant
Advances in Coupled-Cluster Theory with Molecular Applications
耦合簇理论及其分子应用的进展
- 批准号:
0242354 - 财政年份:2003
- 资助金额:
$ 56.29万 - 项目类别:
Continuing Grant
Advances in Coupled-Cluster Theory with Molecular Applications
耦合簇理论及其分子应用的进展
- 批准号:
9873818 - 财政年份:1999
- 资助金额:
$ 56.29万 - 项目类别:
Continuing Grant
Instrumentation for Structural and Geotechnical Experiments
结构和岩土实验仪器
- 批准号:
9724502 - 财政年份:1997
- 资助金额:
$ 56.29万 - 项目类别:
Standard Grant
Design of Concrete Gravity Load Systems for Lateral Displacements
横向位移混凝土重力荷载系统设计
- 批准号:
9416466 - 财政年份:1994
- 资助金额:
$ 56.29万 - 项目类别:
Standard Grant
NSF Young Investigator: Many Body Approaches for the Study of Photochemical Processes
NSF 青年研究员:研究光化学过程的多种身体方法
- 批准号:
9457344 - 财政年份:1994
- 资助金额:
$ 56.29万 - 项目类别:
Continuing Grant
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Reduced-Scaling Coupled Cluster Theory in the Frequency and Time Domains
频域和时域的缩小尺度耦合簇理论
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2154753 - 财政年份:2022
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2154482 - 财政年份:2022
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2154452 - 财政年份:2022
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CAREER: CAS-Climate: Data-driven Coupled-Cluster for Biomimetic CO2 Capture
职业:CAS-Climate:数据驱动的仿生二氧化碳捕获耦合集群
- 批准号:
2143354 - 财政年份:2022
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Development the coupled cluster theory for strongly correlated systems and applications for chemical reactions
发展强相关系统的耦合簇理论和化学反应的应用
- 批准号:
21K04978 - 财政年份:2021
- 资助金额:
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New coupled-cluster methods for linear and non-linear core-level spectroscopies in gas and condensed phases
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星际分子基态和激发态计算的多参考耦合簇方法
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1856702 - 财政年份:2019
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High-Level Coupled-Cluster Energetics by Monte Carlo Sampling and Moment Expansions
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