Accurate Energetics Across the Periodic Table

整个元素周期表的准确能量学

基本信息

  • 批准号:
    0809762
  • 负责人:
  • 金额:
    $ 39.75万
  • 依托单位:
  • 依托单位国家:
    美国
  • 项目类别:
    Standard Grant
  • 财政年份:
    2008
  • 资助国家:
    美国
  • 起止时间:
    2008-06-15 至 2012-11-30
  • 项目状态:
    已结题

项目摘要

Angela Wilson of the University of North Texas is supported by an award from the Theoretical and Computational Chemistry program for research to develop methods for the calculation of thermodynamic properties of main group and transition metal species to near chemical accuracy, i.e. to within one kcal/mol or less. The approaches are being applied to problems that have implications for environmental sustainability and has five components: (1) A multireference composite method based on the correlation consistent Composite Approach (ccCA) is being developed; (2) The ccCA composite approach is being extended to larger chemical systems via methods such as orbital localization and basis set truncation; (3) The current generation of ccCA for transition metal species is being improved; (4) Hybrid QM/QM and QM/MM techniques that are applicable to more diverse chemical environments are being developed; (5) The scission of lignin linkage models via a transition metal (e.g., Ni, Pd, Pt) catalyst is being investigated using the first four methodological developments.One of the long-standing challenges in computational chemistry is in achieving chemically accurate energetics and this work is having an impact on that. Composite model approaches have been developed to allow the consideration of larger molecules and Wilson and her group have contributed through the development of the correlation consistent Composite Approach, or ccCA method, which can be applied to transition metals, a notoriously difficult group of elements in the computational chemistry field. The work is having a broad impact through its applications in systems that are important for environmental reasons as well as through the large number of students involved in the work at UNT.
北德克萨斯大学的Angela Wilson获得了理论和计算化学项目的奖励,该项目的研究开发了计算主族和过渡金属物种热力学性质的方法,接近化学精度,即在1千卡/摩尔或更低的范围内。这些方法正在应用于对环境可持续性有影响的问题,并有五个组成部分:(1)正在开发基于相关一致合成方法的多参比合成方法;(2)通过轨道定位和基组截断等方法,将相关一致合成方法扩展到更大的化学体系;(3)正在改进过渡金属物种的当前一代相关一致合成方法;(4)正在开发适用于更多样化化学环境的混合QM/QM和QM/MM技术;(5)通过过渡金属(例如,Ni,Pd,Pt)催化剂的研究。计算化学长期面临的挑战之一是实现化学精确的能量学,这项工作正在产生影响。 复合模型方法已经被开发出来,可以考虑更大的分子,威尔逊和她的团队通过开发相关性一致的复合方法或ccCA方法做出了贡献,该方法可以应用于过渡金属,这是计算化学领域中众所周知的困难元素。 这项工作通过其在对环境原因很重要的系统中的应用以及通过参与UNT工作的大量学生产生了广泛的影响。

项目成果

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Angela Wilson其他文献

Platinum-based chemotherapy induces methylation changes in blood DNA associated with overall survival in ovarian cancer patients
铂类化疗引起血液 DNA 甲基化变化,与卵巢癌患者的总生存期相关
  • DOI:
  • 发表时间:
    2016
  • 期刊:
  • 影响因子:
    0
  • 作者:
    J. Flanagan;Angela Wilson;C. Koo;N. Masrour;J. Gallon;Erick;Loomis;K. Flower;C. Wilhelm;A. Hergovich;P. Cunnea;Hani;Gabra;I. Braicu;J. Sehouli;S. Darb;A. Vanderstichele;Ignace;Vergote;C. Kreuzinger;D. Castillo;G. Wisman;E. Berns;N. Siddiqui;J. Paul;Robert Brown
  • 通讯作者:
    Robert Brown
Reliability Testing of Augmented Reality Glasses Technology
增强现实眼镜技术的可靠性测试
  • DOI:
    10.1097/won.0000000000000585
  • 发表时间:
    2019
  • 期刊:
  • 影响因子:
    0
  • 作者:
    J. Kaylor;V. Hooper;Angela Wilson;Randy Burkert;Marlena Lyda;Kirstie Fletcher;Emily Bowers
  • 通讯作者:
    Emily Bowers
Atypical cortical encoding of speech identifies children with Dyslexia versus Developmental Language Disorder
言语的非典型皮层编码可识别患有诵读困难与发展性语言障碍的儿童
  • DOI:
    10.1101/2022.10.26.513864
  • 发表时间:
    2022
  • 期刊:
  • 影响因子:
    0
  • 作者:
    João Araújo;Benjamin D. Simons;Varghese Peter;Kanad Mandke;M. Kalashnikova;Annabel Macfarlane;Fiona Gabrielczyk;Angela Wilson;Giovanni M Di Liberto;D. Burnham;U. Goswami
  • 通讯作者:
    U. Goswami
A Process Evaluation of a Mobile App for Medical Students Aimed at Increasing Resilience and Decreasing Stigma in Mental Health
对医学生移动应用程序的过程评估,旨在提高心理健康的弹性和减少耻辱感
  • DOI:
  • 发表时间:
    2024
  • 期刊:
  • 影响因子:
    0
  • 作者:
    Natalie M Fadel;Alexis Stoner;Krisdaniel Berreta;Angela Wilson;L. Ridgeway;Duke Biber;Harold R Garner
  • 通讯作者:
    Harold R Garner
Reducing Patient Length of Stay After Surgical Correction for Neuromuscular Scoliosis.
减少神经肌肉脊柱侧凸手术矫正后患者的住院时间。
  • DOI:
    10.1542/hpeds.2021-006196
  • 发表时间:
    2022
  • 期刊:
  • 影响因子:
    0
  • 作者:
    Blair Simpson;S. Kara;Angela Wilson;Debra Wolf;Kimberly Bailey;Janice MacBriar;T. Mayes;Jillian Russell;Pavan K. Chundi;P. Sturm
  • 通讯作者:
    P. Sturm

Angela Wilson的其他文献

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{{ truncateString('Angela Wilson', 18)}}的其他基金

Effective Computational Strategies for Transition Metal and Heavy Element Species
过渡金属和重元素物质的有效计算策略
  • 批准号:
    2154526
  • 财政年份:
    2022
  • 资助金额:
    $ 39.75万
  • 项目类别:
    Standard Grant
Molecular-level Insight into PFAS Adsorption and Dynamics in the Environment
对环境中 PFAS 吸附和动力学的分子水平洞察
  • 批准号:
    2107155
  • 财政年份:
    2021
  • 资助金额:
    $ 39.75万
  • 项目类别:
    Standard Grant
Computational Strategies for Transition Metals and Heavy Elements
过渡金属和重元素的计算策略
  • 批准号:
    1900086
  • 财政年份:
    2019
  • 资助金额:
    $ 39.75万
  • 项目类别:
    Continuing Grant
Computational Methodologies and Strategies for the Heavy Elements
重元素的计算方法和策略
  • 批准号:
    1362479
  • 财政年份:
    2014
  • 资助金额:
    $ 39.75万
  • 项目类别:
    Standard Grant
Composite Methodologies Towards Quantitative Predictions across the Periodic Table
跨元素周期表定量预测的综合方法
  • 批准号:
    1213874
  • 财政年份:
    2012
  • 资助金额:
    $ 39.75万
  • 项目类别:
    Standard Grant
REU Site: Opportunities in Chemistry at the University of North Texas
REU 网站:北德克萨斯大学化学专业的机会
  • 批准号:
    1004878
  • 财政年份:
    2010
  • 资助金额:
    $ 39.75万
  • 项目类别:
    Standard Grant
REU Site: Opportunities in Chemistry at the University of North Texas
REU 网站:北德克萨斯大学化学专业的机会
  • 批准号:
    0648843
  • 财政年份:
    2007
  • 资助金额:
    $ 39.75万
  • 项目类别:
    Continuing Grant
CAREER: Electronic Correlation Methodology From A Basis Set Perspective and Applications to Atmospheric Chemistry
职业:从基组角度看电子关联方法及其在大气化学中的应用
  • 批准号:
    0239555
  • 财政年份:
    2003
  • 资助金额:
    $ 39.75万
  • 项目类别:
    Continuing Grant
REU: Research Experiences for Undergraduates in Chemistry at the University of North Texas
REU:北德克萨斯大学化学专业本科生的研究经验
  • 批准号:
    0243795
  • 财政年份:
    2003
  • 资助金额:
    $ 39.75万
  • 项目类别:
    Continuing Grant
POWRE: Extension of Ab Initio Basis Set Methodology to Chemical Systems of Intermediate and Large Size
POWRE:从头算基础集方法论扩展到中型和大型化学系统
  • 批准号:
    0049017
  • 财政年份:
    2000
  • 资助金额:
    $ 39.75万
  • 项目类别:
    Standard Grant

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