MRI: Expansion of the Molecular Education and Research Consortium in Undergraduate Computational ChemistRY (MERCURY) via Addition of High Performance Computers

MRI：通过添加高性能计算机来扩展本科计算化学分子教育和研究联盟 (MERCURY)

• 批准号: 2018427
• 负责人: George Shields
• 金额: $ 40万
• 依托单位: Furman University
• 依托单位国家: 美国
• 项目类别: Standard Grant
• 财政年份: 2020
• 资助国家: 美国
• 起止时间: 2020-10-01 至 2023-09-30
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=2018427&HistoricalAwards=false
• 关键词: MRI; Expansion; Molecular; Education; Research

This high-performance computer (HPC) adds to the HPC MERCURY resources, and enables 12 more research groups to benefit, expanding the consortium to 38 computational chemists and physicists at 33 different institutions. The consortium is the Molecular Education and Research Consortium in Undergraduate computational chemistRY (MERCURY). Its objective is to increase the number of undergraduate students participating and benefiting from this stimulating and highly productive environment. The enabled research projects described utilize the tools of computational chemistry to solve significant problems in chemistry and chemical physics. The Instrument is expected to increase the number of undergraduate students participating and benefiting from this stimulating and highly productive environment. The enabled research projects utilize the tools of computational chemistry to solve significant problems in chemistry and chemical physics. This Instrument expansion builds on the progress and momentum of the 2001 MRI grant, which allowed the consortium to purchase a high-performance computer and assisted in formally establishing rigorous, accessible research programs at the member institutions. The instrument enables research in computational chemistry, spanning the fields of biochemistry, biological, bioinorganic, biophysical, environmental, inorganic, materials, machine learning, nanoparticles, physical, physical organic, photochemistry, polymers, and solvation effects.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.

这台高性能计算机（HPC）增加了HPC MERCURY的资源，使另外12个研究小组受益，使该联盟扩大到33个不同机构的38名计算化学家和物理学家。该联盟是本科计算化学分子教育和研究联盟（MERCURY）。 其目标是增加本科生参与和受益于这一刺激和高产环境的人数。所描述的启用研究项目利用计算化学的工具来解决化学和化学物理中的重大问题。预计该工具将增加参与并受益于这一激励和高产环境的本科生人数。启用的研究项目利用计算化学的工具来解决化学和化学物理中的重大问题。这一仪器扩展建立在2001年MRI赠款的进展和势头的基础上，该赠款使该财团能够购买一台高性能计算机，并协助成员机构正式建立严格的、可访问的研究计划。该仪器支持计算化学的研究，涵盖生物化学，生物，生物无机，生物物理，环境，无机，材料，机器学习，纳米粒子，物理，物理有机，光化学，聚合物和溶剂化效应等领域。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

Evolution of Stronger SARS-CoV-2 Variants as Revealed Through the Lens of Molecular Dynamics Simulations.

• DOI: 10.1007/s10930-022-10065-6
• 发表时间: 2022-10
• 期刊: PROTEIN JOURNAL
• 影响因子: 3
• 作者: Wozney, Alec J.;Smith, Macey A.;Abdrabbo, Mobeen;Birch, Cole M.;Cicigoi, Kelsey A.;Dolan, Connor C.;Gerzema, Audrey E. L.;Hansen, Abby;Henseler, Ethan J.;LaBerge, Ben;Leavens, Caterra M.;Le, Christine N.;Lindquist, Allison C.;Ludwig, Rikaela K.;O'Reilly, Maggie G.;Reynolds, Jacob H.;Sherman, Brandon A.;Sillman, Hunter W.;Smith, Michael A.;Snortheim, Marissa J.;Svaren, Levi M.;Vanderpas, Emily C.;Voon, Aidan;Wackett, Miles J.;Weiss, Moriah M.;Hati, Sanchita;Bhattacharyya, Sudeep
• 通讯作者: Bhattacharyya, Sudeep

Dielectric Screening Modulates Semiconductor Nanoplatelet Excitons

介电屏蔽调制半导体纳米片激子

• DOI: 10.1021/acs.jpclett.1c00624
• 发表时间: 2021
• 期刊: The Journal of Physical Chemistry Letters
• 作者: Shin, Ashley J.;Hossain, Azmain A.;Tenney, Stephanie M.;Tan, Xuanheng;Tan, Lauren A.;Foley, Jonathan J.;Atallah, Timothy L.;Caram, Justin R.
• 通讯作者: Caram, Justin R.

Trends in Bulk Compressibility of Mo 2–x W x BC Solid Solutions

Mo 2×W x BC 固体溶液体积压缩率的趋势

• DOI: 10.1021/acs.chemmater.1c03501
• 发表时间: 2022
• 期刊: Chemistry of Materials
• 影响因子: 8.6
• 作者: Parry, Marcus E.;Hendry, Jackson;Couper, Samantha;Mansouri Tehrani, Aria;Oliynyk, Anton O.;Brgoch, Jakoah;Miyagi, Lowell;Sparks, Taylor D.
• 通讯作者: Sparks, Taylor D.

Enhanced Electrocatalytic Oxidation of Small Organic Molecules on Platinum-Gold Nanowires: Influence of the Surface Structure and Pt-Pt/Pt-Au Pair Site Density

• DOI: 10.1021/acsami.1c17244
• 发表时间: 2021-12-10
• 期刊: ACS APPLIED MATERIALS & INTERFACES
• 影响因子: 9.5
• 作者: Smina, Nicole;Rosen, Adam;Koenigsmann, Christopher
• 通讯作者: Koenigsmann, Christopher

Intramolecular Diels–Alder Reaction of a Biphenyl Group in a Strained meta -Quaterphenylene Acetylene

应变间位四联苯乙炔中联苯基的分子内狄尔斯·阿尔德反应

• DOI: 10.1021/acs.joc.2c02280
• 发表时间: 2023
• 期刊: The Journal of Organic Chemistry
• 作者: Mittal, Komal;Pham, Ashley V.;Davis, Amanda G.;Richardson, Abigail D.;De Hoe, Clement;Dean, Ryan T.;Baird, Vi;McDonald, Ashley Ringer;Frantz, Derik K.
• 通讯作者: Frantz, Derik K.