MRI: Hardware for Computational Chemistry of Reaction Mechanisms Related to Energy and the Environment
MRI:与能源和环境相关的反应机制的计算化学硬件
基本信息
- 批准号:1229406
- 负责人:
- 金额:$ 11.48万
- 依托单位:
- 依托单位国家:美国
- 项目类别:Standard Grant
- 财政年份:2012
- 资助国家:美国
- 起止时间:2012-09-01 至 2017-08-31
- 项目状态:已结题
- 来源:
- 关键词:
项目摘要
With this award from the Major Research Instrumentation Program, Professor George Heard from University of North Carolina Asheville and colleagues Bert Holmes and Sally Wasileski will acquire a 480-core computer cluster with a set of terminals. The proposal is aimed at enhancing research training and education at all levels, especially in areas such as (a) substituent effects for the 1,2-FCl interchange reaction; (b) computational investigation of the 1,2-interchange reaction of halogens and pseudo-halogens; (c) computational investigation of the Wagner-Meerwein rearrangement mechanism; (d) computational investigation of catalytic reaction mechanisms for hydrogen generation from alcohols; (e) 1,1-HX elimination reactions of halogenated ethanes; and (f) studies of the rearrangement and elimination processes using the Quantum Theory of Atoms In Molecules (QTAIM).Computer systems and clusters of computers are used by chemists and biochemists to investigate reactions and the properties of chemicals and materials using theoretical models and programs. The computer calculations are used, often along with experimental data, to model and better understand many types of complex chemical and biological phenomena. They are also used to predict results and guide experiments. This resource will be used in research and in course work by undergraduate students and faculty at the University of North Carolina Asheville.
北卡罗来纳大学阿什维尔分校的George Heard教授和他的同事Bert Holmes和Sally Wasileski将获得一个480核的计算机集群和一组终端。该建议旨在加强各级的研究培训和教育,特别是在以下领域:(a) 1,2-氟氯化氢交换反应的取代基效应;(b)卤素与伪卤素1,2-交换反应的计算研究;(c) Wagner-Meerwein重排机制的计算研究;(d)醇制氢催化反应机理的计算研究;(e)卤代乙烷的1,1- hx消去反应;(f)利用分子中原子的量子理论(QTAIM)研究重排和消除过程。化学家和生物化学家使用计算机系统和计算机集群,通过理论模型和程序来研究化学物质和材料的反应和特性。计算机计算通常与实验数据一起使用,以建立模型并更好地理解许多类型的复杂化学和生物现象。它们也被用来预测结果和指导实验。该资源将被北卡罗来纳大学阿什维尔分校的本科生和教师用于研究和课程作业。
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)
数据更新时间:{{ journalArticles.updateTime }}
{{
item.title }}
{{ item.translation_title }}
- DOI:
{{ item.doi }} - 发表时间:
{{ item.publish_year }} - 期刊:
- 影响因子:{{ item.factor }}
- 作者:
{{ item.authors }} - 通讯作者:
{{ item.author }}
数据更新时间:{{ journalArticles.updateTime }}
{{ item.title }}
- 作者:
{{ item.author }}
数据更新时间:{{ monograph.updateTime }}
{{ item.title }}
- 作者:
{{ item.author }}
数据更新时间:{{ sciAawards.updateTime }}
{{ item.title }}
- 作者:
{{ item.author }}
数据更新时间:{{ conferencePapers.updateTime }}
{{ item.title }}
- 作者:
{{ item.author }}
数据更新时间:{{ patent.updateTime }}
George Heard其他文献
George Heard的其他文献
{{
item.title }}
{{ item.translation_title }}
- DOI:
{{ item.doi }} - 发表时间:
{{ item.publish_year }} - 期刊:
- 影响因子:{{ item.factor }}
- 作者:
{{ item.authors }} - 通讯作者:
{{ item.author }}
{{ truncateString('George Heard', 18)}}的其他基金
RUI: Experimental and Theoretical Investigation of Threshold Energy Barriers and Substituent Effects for the 1,2-Halogen Interchange Reaction in Haloalkanes
RUI:卤代烷烃中 1,2-卤素交换反应的阈值能垒和取代基效应的实验和理论研究
- 批准号:
0647582 - 财政年份:2007
- 资助金额:
$ 11.48万 - 项目类别:
Standard Grant
相似海外基金
Equipment: MRI: Track 1 Acquisition of Current Hardware to Enhance Computational Research on the ELSA High Performance Computing Cluster at The College of New Jersey
设备: MRI:第一轨道采购当前硬件,以增强新泽西学院 ELSA 高性能计算集群的计算研究
- 批准号:
2320244 - 财政年份:2023
- 资助金额:
$ 11.48万 - 项目类别:
Standard Grant
Collaborative Research: CISE-MSI: DP: CCF: SHF: MSI/HSI Research Capacity Building via Secure and Efficient Hardware Implementation of Cellular Computational Networks
合作研究:CISE-MSI:DP:CCF:SHF:通过安全高效的蜂窝计算网络硬件实现进行 MSI/HSI 研究能力建设
- 批准号:
2131070 - 财政年份:2021
- 资助金额:
$ 11.48万 - 项目类别:
Standard Grant
Creation of high-performance computational science using graphics hardware having hardware ray-tracing acceleration unit
使用具有硬件光线追踪加速单元的图形硬件创建高性能计算科学
- 批准号:
21K19763 - 财政年份:2021
- 资助金额:
$ 11.48万 - 项目类别:
Grant-in-Aid for Challenging Research (Exploratory)
Collaborative Research: CISE-MSI: DP: CCF: SHF: MSI/HSI Research Capacity Building via Secure and Efficient Hardware Implementation of Cellular Computational Networks
合作研究:CISE-MSI:DP:CCF:SHF:通过安全高效的蜂窝计算网络硬件实现进行 MSI/HSI 研究能力建设
- 批准号:
2131163 - 财政年份:2021
- 资助金额:
$ 11.48万 - 项目类别:
Standard Grant
MRI: Acquisition of Hardware for the Enhancement of the ELSA High Performance Computing Cluster to Enable Computational Research at The College of New Jersey
MRI:采购硬件以增强 ELSA 高性能计算集群,以支持新泽西学院的计算研究
- 批准号:
1828163 - 财政年份:2018
- 资助金额:
$ 11.48万 - 项目类别:
Standard Grant
Computational Hardware for Blockchain Network Acceleration
用于区块链网络加速的计算硬件
- 批准号:
515792-2017 - 财政年份:2017
- 资助金额:
$ 11.48万 - 项目类别:
Engage Grants Program
An infrastructure for analysing the performance of computational imaging algorithms on modern hardware
用于分析现代硬件上计算成像算法性能的基础设施
- 批准号:
500612-2016 - 财政年份:2016
- 资助金额:
$ 11.48万 - 项目类别:
Engage Grants Program
Computational Hardware to Interpret Satellite Observations of Atmospheric Composition for Air Quality and Climate Applications
用于解释大气成分卫星观测数据的计算硬件,用于空气质量和气候应用
- 批准号:
RTI-2017-00325 - 财政年份:2016
- 资助金额:
$ 11.48万 - 项目类别:
Research Tools and Instruments
Electronics and computational hardware for ultra-high channel count electrophysio
用于超高通道数电生理学的电子和计算硬件
- 批准号:
8715028 - 财政年份:2014
- 资助金额:
$ 11.48万 - 项目类别:
Electronics and computational hardware for ultra-high channel count electrophysio
用于超高通道数电生理学的电子和计算硬件
- 批准号:
8906948 - 财政年份:2014
- 资助金额:
$ 11.48万 - 项目类别: