Development and Application of Multicentered Integrated Methods for Weakly-Bound Non-Covalent Clusters

密西西比大学的Gregory Tschumper获得了理论、模型和计算方法奖。该项目专注于通过氢键和分散相互作用等弱非共价相互作用保持在一起的分子团簇的高精度电子结构表征。非共价团簇在物理和生物科学的几乎每一个领域都具有重要意义，在从溶剂化到材料在固相中的物理、化学和电子性质的一切方面都发挥着关键作用。该项目有两个目标：(1)开发和实施多中心(MC)集成电子结构方法(例如，MO：Mo、QM：QM、QM：MM和ONIOM)，以评估分子的偶极矩、简谐振动频率、核磁共振屏蔽常数等性质；以及(2)应用方法学研究水团簇的化学物理和微溶剂化现象。特别令人感兴趣的是从2D氢键网络到3D氢键网络交叉处的水团簇的电子和振动结构，氮苯在凝聚相中的蓝移振动频率，以及“富含电子”的1，5-二烷氧基萘和“缺电子”的1，4，5，8-naphthalenetetracarboxylicdiimides.Broader影响活动之间的络合能和溶剂极性之间的关系，包括继续努力指导本科生和研究生水平的女性和代表性不足的学生。在项目期间开发的软件是免费提供的。此外，在MC综合技术的校准过程中作为副产品产生的大量基准数据被收集、组织和分发在一个公共和可访问的数据库中。

Gregory Tschumper of the University of Mississippi has received an award from the Theory, Models and Computational Methods. The project focuses on high accuracy electronic structure characterization of molecular clusters held together by weak non-covalent interactions such as hydrogen bonding and dispersion interactions. Non-covalent clusters have significance in almost every area of the physical and biological sciences, playing key roles in everything from solvation to the physical, chemical, and electronic properties of materials in the solid phase. The project has two goals: (1) Development and implementation of multi-centered (MC) integrated electronic structure methods (e.g., MO:MO, QM:QM, QM:MM and ONIOM) for the evaluation of molecular properties such as dipole moments, harmonic vibrational frequencies, NMR shielding constants among others; and (2) Application of the methodology for studying chemical physics of water clusters and micro-solvation phenomena. Of particular interest are the electronic and vibrational structure of water clusters at the crossover from 2D to 3D hydrogen bonding networks, the blue-shifted vibrational frequencies of azabenzenes in the condensed phase, and the relationship between the energy of complexation and solvent polarity for aromatic ¼-type interactions between "electron rich" 1,5-dialkoxynaphthalenes and "electron deficient" 1,4,5,8-naphthalenetetracarboxylicdiimides.Broader impact activities include a continued effort to mentor female and underrepresented students at the undergraduate and graduate level. Software developed during the project is made freely available. In addition, the large body of benchmark data generated as a by-product during the calibration of the MC integrated technique is collected, organized and distributed in a public and accessible database.