Advancement of the Adaptive Natural Density Partitioning Method towards Applications to Open-Shell Systems, Reaction Mechanisms, Biomolecules, and Solids

在这个由化学学部化学结构、动力学和机制项目资助的项目中，犹他州立大学的Alexander Boldyrev教授将开发新的理论工具来理顺新的和不寻常的化学物种的键合、结构、稳定性和反应性。现有的适用于封闭壳有限分子的自适应自然密度分配（AdNDP）方法将被推进到包括更广泛的物种。新软件将被编写并用于：1)新的开壳纯和混合主基团和过渡金属簇；2)化学反应转化后的化学物质；3)生物分子;4)凝聚相材料。更广泛的影响将包括将AdNDP方法纳入到本科生和研究生的计算和量子化学教学中，以及每年犹他州立大学高中暑期实习期间的高中生。教授AdNDP方法对学生是有益的，因为它是唯一能够呈现具有局域和非局域键的分子的完整化学键图的工具。新开发的AdNDP方法用于开壳物种、固体、生物分子和反应中间体，将提高破译簇、纳米颗粒、固体、生物分子、催化剂中的化学键的能力，以及研究化学反应的机制。这些研究结果对纳米技术、催化、材料科学和生物技术的未来发展具有重要的潜力。

In this project, funded by the Chemical Structure, Dynamics and Mechanisms Program of the Chemistry Division, Professor Alexander Boldyrev of Utah State University will develop new theoretical tools to rationalize bonding, structure, stability, and reactivity of novel and unusual chemical species. The existing Adaptive Natural Density Partitioning (AdNDP) method applicable to closed-shell finite molecules will be advanced to include a wider variety of species. The new software will be written and used for deciphering chemical bonding in: 1) new open-shell pure and mixed main group and transition metal clusters; 2) chemical species upon transformation in chemical reactions; 3) biomolecules; 4) condensed phase materials. The broader impacts will involve incorporation of the AdNDP method into teaching computational and quantum chemistry to undergraduate and graduate students, as well as to high school students during the annual Utah State University High School Summer Internship. Teaching the AdNDP method is beneficial to students as it is the only tool capable of rendering a complete chemical bonding picture for molecules featuring both localized and delocalized bonding.The newly developed AdNDP method for open-shell species, as well as solids, biomolecules and reaction intermediates will advance the ability to decipher chemical bonding in clusters, nanoparticles, solids, biomolecules, catalysts, as well as to study mechanisms of chemical reactions. The results obtained in these studies can have significant potential for future advancement of nanotechnology, catalysis, material science and biotechnology.