Quantum Molecular Dynamics

量子分子动力学

• 批准号: CRC-2015-00241
• 负责人: Roy, PierreNicholas
• 金额: $ 14.57万
• 依托单位: University of Waterloo
• 依托单位国家: 加拿大
• 项目类别: Canada Research Chairs
• 财政年份: 2017
• 资助国家: 加拿大
• 起止时间: 2017-01-01 至 2018-12-31
• 项目状态: 已结题
• 来源: https://www.nserc-crsng.gc.ca/ase-oro/Details-Detailles_eng.asp?id=642847
• 关键词: Quantum; Molecular; Dynamics

The proposed research is in the field of theoretical chemical physics and aims at developing theoretical tools for the simulation of new materials composed of confined molecular building blocks. The quantum energy level structure of these systems leads to unique material properties. The short term outcomes of the research include the design of software packages to study the quantum states and collective behaviour of water molecules confined in fullerene carbon cages. The understanding gained through this endeavor will in the long term enable the design of new materials for nano-electronics applications and quantum information processing.

本研究属于理论化学物理领域，旨在发展