Wavelet Solution of the Molecular Schrodinger Equation
分子薛定谔方程的小波解
基本信息
- 批准号:0111008
- 负责人:
- 金额:$ 27.14万
- 依托单位:
- 依托单位国家:美国
- 项目类别:Standard Grant
- 财政年份:2001
- 资助国家:美国
- 起止时间:2001-08-01 至 2005-07-31
- 项目状态:已结题
- 来源:
- 关键词:
项目摘要
Bruce Johnson of Rice University is supported by the Theoretical and Computational Chemistry Program to develop and apply multiscale wavelet methods in quantum calculations. Wavelets provide the multiresolution approach that will be brought to bear on chemical applications where either electronic or nuclear motions take place on more than one scale. This characteristic challenges conventional quantum basis-set and grid-based methods over and above their limitations as far as the number of coupled degrees of freedom that can currently be accommodated. Applications to recent dissociative resonance Raman spectroscopy (DRRS) experiments on nitrosyl chloride and ongoing experiments on ozone will be the focus of the initial wavelet-Schrodinger calculations. Solution to the technical challenges and the development of freely-distributable code are expected to lead to novel outcomes which will be of use in other numerical and engineering wavelet applications. Wavelet methods have found much use in digital signal processing, and have much unrealized potential for application to complex chemical problems. Along with improving the understanding of fundamental chemical dynamics, outcomes from this effort could have signal processing impacts in areas such as magnetic resonance spectroscopy. The computer software developed in this project will be made freely available and is expected to be useful for engineering and other applications.
莱斯大学的布鲁斯约翰逊是由理论和计算化学计划的支持,以开发和应用多尺度小波方法在量子计算。 Wavelet提供了多分辨率的方法,将被用于电子或核运动发生在一个以上尺度上的化学应用。 这一特性挑战了传统的量子基组和基于网格的方法,超过了它们目前可以容纳的耦合自由度的数量。 应用到最近的离解共振拉曼光谱(DRRS)实验亚硝酰氯和正在进行的臭氧实验将是最初的小波薛定谔计算的重点。 技术挑战的解决方案和可自由分发的代码的发展,预计将导致新的成果,这将是使用在其他数值和工程小波应用。小波方法在数字信号处理中有着广泛的应用,在复杂的化学问题中也有着巨大的潜力。 沿着对基本化学动力学的理解,这项工作的成果可能会对磁共振光谱等领域的信号处理产生影响。 在这个项目中开发的计算机软件将免费提供,预计将对工程和其他应用有用。
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 }}
Bruce Johnson其他文献
Listening for Africa: Freedom, Modernity, and the Logic of Black Music’s Origins
聆听非洲:自由、现代性和黑人音乐起源的逻辑
- DOI:
- 发表时间:
2018 - 期刊:
- 影响因子:0
- 作者:
Bruce Johnson - 通讯作者:
Bruce Johnson
Addition of Rapamycin to the Immunosuppressant Regimen Improves Airway Patency in Lung Transplant Patients With Refractory Bronchial Stenosis
- DOI:
10.1378/chest.1703797 - 发表时间:
2013-10-01 - 期刊:
- 影响因子:
- 作者:
Irina Timofte;Maria Crespo;Christian Bermudez;Jonathan D'Cunha;Jay Bhama;Norihisa Shigemura;Bruce Johnson - 通讯作者:
Bruce Johnson
Accelerating Africa's Structural Transformation Lessons from East Asia
加速非洲结构转型的经验教训
- DOI:
10.22004/ag.econ.97383 - 发表时间:
1999 - 期刊:
- 影响因子:0
- 作者:
E. Gabre;Bruce Johnson - 通讯作者:
Bruce Johnson
Correction to: Structure and agency in the development of education policies or refugee-background students
对:教育政策或难民背景学生发展中的结构与能动的修正
- DOI:
10.1007/s13384-022-00510-x - 发表时间:
2022-02-28 - 期刊:
- 影响因子:2.400
- 作者:
Melanie Baak;Emily Miller;Bruce Johnson;Anna Sullivan - 通讯作者:
Anna Sullivan
Bruce Johnson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('Bruce Johnson', 18)}}的其他基金
Beyond Bridging: Co-Education of Preservice and Inservice Elementary Teachers In Science and Mathematics
超越桥梁:职前和在职小学教师在科学和数学方面的共同教育
- 批准号:
1019860 - 财政年份:2010
- 资助金额:
$ 27.14万 - 项目类别:
Standard Grant
Research Experiences for Undergraduates at the Rice Quantum Institute
莱斯量子研究所本科生的研究经历
- 批准号:
0453365 - 财政年份:2005
- 资助金额:
$ 27.14万 - 项目类别:
Continuing Grant
Wavelet Solution of the Molecular Schrodinger Equation
分子薛定谔方程的小波解
- 批准号:
0518476 - 财政年份:2005
- 资助金额:
$ 27.14万 - 项目类别:
Standard Grant
REU Site: Research Experiences for Undergraduates at the Rice Quantum Institute
REU 网站:莱斯量子研究所本科生的研究经历
- 批准号:
0139202 - 财政年份:2002
- 资助金额:
$ 27.14万 - 项目类别:
Continuing Grant
Research Experiences for Undergraduates at the Rice Quantum Institute
莱斯量子研究所本科生的研究经历
- 批准号:
9531664 - 财政年份:1996
- 资助金额:
$ 27.14万 - 项目类别:
Continuing Grant
相似国自然基金
相似海外基金
Development of solution processable luminescent radicals based on asymmetric molecular design
基于不对称分子设计的溶液可加工发光自由基的开发
- 批准号:
23H02026 - 财政年份:2023
- 资助金额:
$ 27.14万 - 项目类别:
Grant-in-Aid for Scientific Research (B)
High Precision Charge and Size Spectrometry on Biomolecules and Molecular Complexes in Solution
溶液中生物分子和分子复合物的高精度电荷和尺寸光谱测定
- 批准号:
BB/W017415/1 - 财政年份:2023
- 资助金额:
$ 27.14万 - 项目类别:
Research Grant
Molecular assemblies in solution and on surfaces.
溶液中和表面上的分子组装体。
- 批准号:
RGPIN-2022-03129 - 财政年份:2022
- 资助金额:
$ 27.14万 - 项目类别:
Discovery Grants Program - Individual
Structure of high molecular weight protein systems by solution NMR spectroscopy
通过溶液核磁共振波谱分析高分子量蛋白质系统的结构
- 批准号:
RGPIN-2015-06664 - 财政年份:2021
- 资助金额:
$ 27.14万 - 项目类别:
Discovery Grants Program - Individual
RUI: Development of Novel Plasmonic Nanotransducers for Solution-based Molecular Imprinted Sensing
RUI:开发用于基于溶液的分子印迹传感的新型等离子体纳米传感器
- 批准号:
2108842 - 财政年份:2021
- 资助金额:
$ 27.14万 - 项目类别:
Standard Grant
Relationship between solvation structure and crystal perfection at the molecular level for solution growth
溶液生长的分子水平上溶剂化结构与晶体完美度之间的关系
- 批准号:
21K04902 - 财政年份:2021
- 资助金额:
$ 27.14万 - 项目类别:
Grant-in-Aid for Scientific Research (C)
Reading Articles with Our Noses: A Bio-Inspired Solution for Synthetic Molecular Communications
用鼻子阅读文章:合成分子通讯的仿生解决方案
- 批准号:
440389269 - 财政年份:2020
- 资助金额:
$ 27.14万 - 项目类别:
Research Fellowships
Structure of high molecular weight protein systems by solution NMR spectroscopy
通过溶液核磁共振波谱分析高分子量蛋白质系统的结构
- 批准号:
RGPIN-2015-06664 - 财政年份:2020
- 资助金额:
$ 27.14万 - 项目类别:
Discovery Grants Program - Individual
Shape Changing Stimuli-Responsive Multicomponent Molecular Bottlebrushes in Solution and at Interfaces
溶液中和界面处的形状变化刺激响应多组分分子洗瓶刷
- 批准号:
2004564 - 财政年份:2020
- 资助金额:
$ 27.14万 - 项目类别:
Standard Grant
High-resolution molecular recognition of ligands using solution X-ray scattering
使用溶液 X 射线散射对配体进行高分辨率分子识别
- 批准号:
10455698 - 财政年份:2019
- 资助金额:
$ 27.14万 - 项目类别: