Scattering, Interference, and Motion in Single-Molecule Conductance
单分子电导中的散射、干涉和运动
基本信息
- 批准号:0315292
- 负责人:
- 金额:$ 39.78万
- 依托单位:
- 依托单位国家:美国
- 项目类别:Continuing Grant
- 财政年份:2003
- 资助国家:美国
- 起止时间:2003-07-01 至 2006-06-30
- 项目状态:已结题
- 来源:
- 关键词:
项目摘要
Danny Neuhauser of UCLA is supported by the Theoretical and Computational Chemistry Program to explore and computationally test the concepts of quantum mechanical interference and resonance for possible use in single molecule conductance. He will search for new classes of molecules in which resonances and interference can be used to control conductivity, such as polycyclic hydrocarbons and crown ethers. He will also explore the response of the conductance to potential gradients, the presence of specific molecules, and the effects of two voltage gates. He will develop time-dependent density functional theory with absorbing boundaries to model local response, time-dependent polarization, dissipation, and the interplay between motion and conductance.Single-molecule properties and conductivity in particular are potentially very important in characterizing and detecting nano-level properties and in using molecules as logic gates. The methodologies under development here will aid in understanding and applying chemistry on nano-scales, developing logic circuits, and devising improved sensors and approaches for coupling motion and conductivity on a single-molecule level.
加州大学洛杉矶分校的丹尼诺伊豪泽是由理论和计算化学计划的支持,探索和计算测试量子力学干涉和共振的概念,可能用于单分子电导。 他将寻找新的分子类别,其中共振和干扰可以用来控制导电性,如多环烃和冠醚。 他还将探索电导对电位梯度的响应,特定分子的存在以及两个电压门的影响。 他将发展具有吸收边界的含时密度泛函理论,以模拟局部响应、含时极化、耗散以及运动和电导之间的相互作用。单分子性质和电导率在表征和检测纳米级性质以及将分子用作逻辑门方面可能非常重要。 这里正在开发的方法将有助于理解和应用纳米尺度上的化学,开发逻辑电路,并设计改进的传感器和方法,用于在单分子水平上耦合运动和导电性。
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)
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Daniel Neuhauser其他文献
Stochastic methodology shows molecular interactions protect two-dimensional polaritons
随机方法显示分子相互作用保护二维极化激元
- DOI:
10.1103/physrevb.109.l241303 - 发表时间:
2024 - 期刊:
- 影响因子:3.7
- 作者:
N. Bradbury;Raphael F. Ribeiro;Justin R. Caram;Daniel Neuhauser - 通讯作者:
Daniel Neuhauser
Gapped-filtering for efficient Chebyshev expansion of the density projection operator
- DOI:
10.1016/j.cplett.2022.140036 - 发表时间:
2022-11-01 - 期刊:
- 影响因子:
- 作者:
Minh Nguyen;Daniel Neuhauser - 通讯作者:
Daniel Neuhauser
Daniel Neuhauser的其他文献
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{{ truncateString('Daniel Neuhauser', 18)}}的其他基金
Bethe Salpeter Equation Spectra for Very Large Systems with Thousands of Electrons or More
具有数千个或更多电子的超大型系统的 Bethe Salpeter 方程谱
- 批准号:
2245253 - 财政年份:2023
- 资助金额:
$ 39.78万 - 项目类别:
Continuing Grant
Quantitative nonlinear time-dependent density functional theory (TDDFT) for large systems
大型系统的定量非线性瞬态密度泛函理论 (TDDFT)
- 批准号:
1763176 - 财政年份:2018
- 资助金额:
$ 39.78万 - 项目类别:
Standard Grant
NSF/DMR-BSF: Stochastic Electronic Structure Approaches Applied to Study Low-Dimensional Black-Phosphorene Systems
NSF/DMR-BSF:应用于研究低维黑磷烯系统的随机电子结构方法
- 批准号:
1611382 - 财政年份:2016
- 资助金额:
$ 39.78万 - 项目类别:
Standard Grant
ITR: Cross-Correlation Filter-Diagonalization with Parallel-Computation Monte-Carlo Approaches for Extraction of Eigenvalues of He Clusters in Confined Spaces
ITR:使用并行计算蒙特卡罗方法进行互相关滤波器对角化,提取有限空间中 He 簇的特征值
- 批准号:
0312431 - 财政年份:2003
- 资助金额:
$ 39.78万 - 项目类别:
Standard Grant
Modern Approaches to Gas-Phase Quantal Molecular Reactions
气相量子分子反应的现代方法
- 批准号:
9314320 - 财政年份:1994
- 资助金额:
$ 39.78万 - 项目类别:
Continuing Grant
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