Computational Characterization of Inter- and Intramolecular Non-Covalent Interactions

在化学系化学结构、动力学和机理a （CSDM-A）项目的支持下，密西西比大学Greg Tschumper教授的研究小组将对分子之间微妙的吸引相互作用，特别是非共价或非键相互作用进行计算化学研究。尽管非共价相互作用通常要弱得多，但它们的共同贡献对物理、化学和生物学中的许多化学过程至关重要，从DNA的结构到大气中的气溶胶和海底的天然气笼形水合物。该团队将使用基于量子力学（QM）的计算化学方法来研究非共价相互作用的基本方面以及有机半导体器件的实际应用。更广泛地说，这项工作的潜在影响包括加速柔性电子、清洁能源技术、水净化、集水等新材料的开发。这项研究将有助于教育和培训来自代表性不足群体的研究生和本科生，并将通过与阿拉巴马州中央社区学院（CACC）的杰里米·卡尔博士合作，为社区大学生提供研究经验。Tschumper小组的这个研究项目将研究使用卤素、硫和氧键在有机半导体器件的纳米级分子组件中产生独特的形态，以及这些非共价相互作用如何改变组件的光电特性。该研究小组还将采用高精度的量子力学技术来探测水簇中氢键的基本方面和小型原型，为理论和实验研究与这些非共价相互作用相关的合作效应提供重要的测试系统。重点放在对这些相互作用的光谱特征的评估上，以方便与实验测量的直接比较，以及正在发展的n体：多体集成QM:QM方法促进了这些要求高的高精度程序在计算资源有限的情况下应用于更大的集群。该奖项反映了美国国家科学基金会的法定使命，并通过使用基金会的知识价值和更广泛的影响审查标准进行评估，被认为值得支持。

With the support of the Chemical Structure, Dynamics, and Mechanisms-A (CSDM-A) Program in the Division of Chemistry, the research group of Professor Greg Tschumper at the University of Mississippi will carry out a computational chemistry study of subtle attractive interactions between molecules, specifically of non-covalent or non-bonding interactions. Although non-covalent interactions are generally much weaker, their collective contributions are central to a host of chemical processes in physics, chemistry and biology, from the structure of DNA to aerosols in the atmosphere and natural gas clathrate hydrates on the ocean floor. The team will use computational chemistry methods based on quantum mechanics (QM) to study both fundamental aspects of non-covalent interactions as well as practical applications for organic semiconducting devices. More broadly, the potential impact of this work includes accelerating the development of novel materials for flexible electronics, clean energy technologies, water purification, water harvesting and more. This research will contribute to the education and training of science students from underrepresented groups at the graduate and undergraduate levels, and will provide research experiences for community college students through a collaboration with Dr. Jeremy Carr of Central Alabama Community College (CACC).This research project in the Tschumper group will examine the use of halogen, chalcogen and pnictogen bonding to produce unique morphologies in nanoscale molecular assemblies for organic semiconducting devices as well as how these non-covalent interactions alter the opto-electronic properties of the components. This research team will also employ high-accuracy QM techniques to probe fundamental aspects of hydrogen bonding in clusters of water and small prototypes that provide important test systems for theoretically and experimentally studying cooperative effects associated with these non-covalent interactions. Emphasis is placed on the evaluation of spectroscopic signatures of these interactions to facilitate direct comparison to experimental measurements, and the ongoing development of the N-body:Many-body integrated QM:QM method facilitates the application of these demanding high-accuracy procedures to larger clusters with modest computational resources.This award reflects NSF's statutory mission and has been deemed worthy of support through evaluation using the Foundation's intellectual merit and broader impacts review criteria.