Exploring Potential Energy Surfaces for Strong Field Chemistry, Unimolecular Dissociations and Bio-organic Chemistry

韦恩州立大学的H·伯恩哈德·施莱格尔得到了化学部理论和计算化学项目的支持，该项目旨在探索一些项目的潜在能面，包括强场化学、单分子解离和生物有机化学。将在反应路径优化、自动势能面搜索和从头计算分子动力学等领域开发新的计算方法。施莱格尔将通过结合DFT方法和基于CIS的方法，继续在依赖时间的SCF研究(TDSCF)方面取得进展，开发进一步的技术改进和应用。从头算分子动力学(AIMD)的研究将通过使用键的可加性修正来改进，Schleel将探索是否可以在激光场存在的情况下进行AIMD。还将开发寻找过渡态的改进方法，并将检查使用键加和校正来提高分子动力学模拟的准确性。这项研究范围广泛，影响从物理和材料科学到生物学的各种科学学科。作为这些研究的一部分，施莱格尔将与各种实验小组合作，这有助于确保这项工作对广泛的主题产生广泛的影响。他成功地培养了学生，不仅来自他自己的研究小组，也来自他的合作者小组，成为富有创造力的独立科学家。施莱格尔自由地传播他生成的计算机代码，供一般研究社区使用，包括计算科学家和实验科学家。

H. Bernhard Schlegel of Wayne State University is supported by an award from the Theoretical and Computational Chemistry program in the Chemistry Division to explore potential energy surfaces for a number of projects, including strong-field chemistry, unimolecular dissociations, and bio-organic chemistry. New computational methods will be developed in areas such as reaction path optimization, automated potential energy surface searching and ab-initio molecular dynamics. Schlegel will continue to pursue advances in time-dependent SCF studies (TDSCF) by incorporating DFT methods and a CIS based approach, developing further technical improvements as well as applications. Ab-initio molecular dynamics (AIMD) investigations will be improved by using bond-additivity corrections, and Schlegel will explore if AIMD can be performed in the presence of a laser field. Improved methods for finding transition states will also be developed, and the use of bond-additivity corrections to improve the accuracy of molecular dynamics simulations will be examined.This research is wide ranging and affects a variety of scientific disciplines, from physics and materials science to biology. As part of these studies Schlegel will collaborate with various experimental groups, which helps ensure that this work has a broad impact on a wide variety of topics. He has a successful record of training students, not only from his own research group, but also from the groups of his collaborators, to become creative independent scientists. Schlegel freely disseminates the computer codes that he generates for the use of the general research community, including both computational and experimental scientists.