Composite Methodologies Towards Quantitative Predictions across the Periodic Table

跨元素周期表定量预测的综合方法

基本信息

  • 批准号:
    1213874
  • 负责人:
  • 金额:
    $ 11.32万
  • 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:
    2012-09-15 至 2016-03-31
  • 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 Chemical Theory, Models and Computational Method program in the Chemistry Division to continue developing a novel ab initio composite method - the correlation consistent Composite Approach (ccCA) - that mimics the accuracy achieved by highly correlated methods such as CCSD(T), but at much reduced computational cost. The ccCA methodology is extraordinarily robust, and has been successfully applied not only to ground states, but also to excited states and transition states, to diverse chemistries, from weak interactions to highly energetic species, proving useful for both single reference and multireference wavefunction-based problems and for both metal and nonmetal compounds. The project goal is to develop and apply a family of composite approaches that can be used across the entire periodic table, thereby providing composite methodologies that are applicable to broad classes of problems and chemical systems. Energetic data is often the most critical information needed for rational analysis and design of molecular species and materials. However, one of the long-standing challenges in computational chemistry is in achieving accurate energetics, due to the limited size of molecules that can be studied routinely with high accuracy. The challenges become even more substantial for heavier main group, transition metal, and f-block metal species, where the evolution of practical, high accuracy approaches is much less developed. Ab initio composite strategies have provided a reliable means to predict accurate energetic properties for molecules through the 3d main group. This project addresses these issues by developing strategies for prediction of energetic properties of heavier elements, with application to chemical species and processes of relevance to environmental sustainability. The methods are widely disseminated to the broader scientific community through inclusion in popular computational chemistry software packages. The Wilson group provides scientific training to a broad range of students, from high school to doctoral.
北德克萨斯大学的Angela Wilson获得了化学系化学理论,模型和计算方法项目的奖励,以继续开发一种新的从头合成方法-相关一致的合成方法(ccCA)-模拟高度相关的方法(如CCSD(T))实现的准确性,但计算成本大大降低。ccCA方法非常强大,不仅成功地应用于基态,而且还成功地应用于激发态和过渡态,从弱相互作用到高能物种的各种化学物质,证明对基于单参考和多参考波函数的问题以及金属和非金属化合物都很有用。该项目的目标是开发和应用一系列可用于整个周期表的复合方法,从而提供适用于广泛类别的问题和化学系统的复合方法。 高能数据往往是合理分析和设计分子物种和材料所需的最关键信息。然而,计算化学中长期存在的挑战之一是实现精确的能量学,这是由于可以以高精度进行常规研究的分子的尺寸有限。对于较重的主族、过渡金属和f区金属物质,挑战变得更加巨大,其中实用的高精度方法的发展要少得多。 从头算复合策略提供了一种可靠的手段,通过3d主群预测分子的准确的能量性质。该项目通过制定预测重元素能量特性的战略来解决这些问题,并将其应用于与环境可持续性相关的化学物质和过程。 这些方法通过纳入流行的计算化学软件包而广泛传播到更广泛的科学界。 威尔逊集团为从高中到博士的广泛学生提供科学培训。

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:
    $ 11.32万
  • 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:
    $ 11.32万
  • 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:
    $ 11.32万
  • 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:
    $ 11.32万
  • 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:
    $ 11.32万
  • 项目类别:
    Standard Grant
Accurate Energetics Across the Periodic Table
整个元素周期表的准确能量学
  • 批准号:
    0809762
  • 财政年份:
    2008
  • 资助金额:
    $ 11.32万
  • 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:
    $ 11.32万
  • 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:
    $ 11.32万
  • 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:
    $ 11.32万
  • 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:
    $ 11.32万
  • 项目类别:
    Standard Grant

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