Enabling Next-Generation Quantum Chemistry Through Shared Software Development Workshops
Enabling Next-Generation Quantum Chemistry Through Shared Software Development Workshops
批准号:
1154719
负责人:
Thomas Crawford
金额:
$3.2万
依托单位国家:
美国
项目类别:
Standard Grant
财政年份:
2011
资助国家:
美国
项目状态:
已结题
起止时间:
2011-09-15 至 2015-08-31
中文摘要
该奖项将促成美国和英国研究人员在计算化学软件开发方面的国际合作。这项国际合作源于2011年6月在英国牛津举行的NSF/EPSRC关于化学科学中重大挑战的软件开发的联合研讨会。该奖项将资助规划和社区建设研讨会,以及促进项目的互访。研讨会将为影响所有量子化学项目的新社区软件的开发奠定基础。由此产生的改进将随后使依赖于量子化学模型的计算化学和物理软件(例如,固态物理和分子动力学代码)受益,并最终提供解决重大挑战问题的途径,例如金属系统的大规模从头计算模拟,溶剂化系统的光谱学或光活性生物过程。
英文摘要
This award will enable an international collaboration for software development in computational chemistry between researchers in the United States and the United Kingdom. This international collaboration arose from a joint NSF/EPSRC workshop on Software Development for Grand Challenges in the Chemical Sciences held in Oxford, United Kingdom in June 2011. This award will fund planning and community building workshops, and exchange visits to catalyze projects. The workshops will lay the foundation for the development of new community software that will impact all quantum chemistry programs. The resulting improvements will subsequently benefit the array of computational chemistry and physics software (e.g., solid-state physics and molecular dynamics codes) that depend on quantum chemistry models, and will ultimately provide a path to solving grand challenge problems such as large-scale ab initio simulations of metallic systems, the spectroscopy of solvated systems, or photoactive biological processes.
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会议论文
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批准号:2154753
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Reduced-Scaling Quantum Mechanical Response Theory for the Spectroscopic Properties of Molecules in Solution
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批准号:1900420
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资助金额:$51.0万
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财政年份:2019
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依托单位:
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批准号:1835526
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财政年份:2018
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负责人:Thomas Crawford
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依托单位:
Collaborative Research: How magnetic nanoparticles organize in extreme force gradients
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批准号:1808426
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项目类别:Standard Grant
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资助金额:$30.56万
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财政年份:2018
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负责人:Thomas Crawford
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Coastal Erosion Vulnerabilities, Monsoon Dynamics, and Human Adaptive Response
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批准号:1660447
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资助金额:$40.59万
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财政年份:2017
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负责人:Thomas Crawford
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依托单位:
S2I2: Impl: The Molecular Sciences Software Institute
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批准号:1547580
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项目类别:Cooperative Agreement
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资助金额:$1942.0万
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财政年份:2016
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负责人:Thomas Crawford
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依托单位:
Advanced Quantum Mechanical Methods for the Chiroptical Properties of Molecules in Solution
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批准号:1465149
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项目类别:Continuing Grant
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资助金额:$45.0万
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财政年份:2015
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负责人:Thomas Crawford
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依托单位:
Collaborative Research: SI2-SSI: Removing Bottlenecks in High Performance Computational Science
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批准号:1450169
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项目类别:Standard Grant
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资助金额:$60.0万
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财政年份:2015
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负责人:Thomas Crawford
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依托单位:
Collaborative Research: Processing and Assembly of Devices with Tailored Magnetic Properties
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批准号:1436560
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项目类别:Standard Grant
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资助金额:$26.33万
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财政年份:2014
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负责人:Thomas Crawford
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依托单位:
Collaborative Research: A Scientific Software Innovation Institute for Computational Chemistry and Materials Modeling (S2I2C2M2)
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批准号:1216823
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项目类别:Standard Grant
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资助金额:$18.98万
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财政年份:2012
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负责人:Thomas Crawford
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依托单位:
Collaborative Research: SI2-SSI: Sustainable Development of Next-Generation Software in Quantum Chemistry
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批准号:1147794
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项目类别:Standard Grant
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资助金额:$32.51万
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财政年份:2012
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负责人:Thomas Crawford
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依托单位:
Ab Initio Methods for Chiroptical Properties of Molecules in Solution
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批准号:1058420
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项目类别:Continuing Grant
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资助金额:$42.18万
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财政年份:2011
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负责人:Thomas Crawford
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依托单位:
Collaborative Research: Pattern Transfer Nanomanufacturing with Magnetically-Recorded Nanotemplates
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批准号:1130636
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项目类别:Standard Grant
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资助金额:$24.0万
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财政年份:2011
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负责人:Thomas Crawford
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依托单位:
Ab Initio Methods for Chiroptical Properties of Large Molecules
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批准号:0715185
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项目类别:Continuing Grant
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资助金额:$36.0万
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财政年份:2007
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负责人:Thomas Crawford
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依托单位:
Reprogrammable Parallel Nanomanufacturing
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批准号:0700458
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项目类别:Standard Grant
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资助金额:$29.86万
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财政年份:2007
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负责人:Thomas Crawford
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依托单位:
CAREER: Accurate Quantum Chemical Methods for the Chiroptical Properties of Large Molecules
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批准号:0133174
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项目类别:Continuing Grant
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资助金额:$43.5万
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财政年份:2002
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负责人:Thomas Crawford
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依托单位:
Integrating Spatial Information Technologies into the Environmental Studies Curriculum
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批准号:0088403
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项目类别:Standard Grant
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资助金额:$4.78万
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财政年份:2000
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负责人:Thomas Crawford
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依托单位:
国内基金
海外基金
Next Generation Majorana Nanowire Hybrids
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批准号:--
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项目类别:--
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资助金额:20万元
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批准年份:2020
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负责人:Panagiotis Kotetes
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依托单位: