Molecular Orbital Studies in Bio-organic Chemistry, Materials, Strong Field Chemistry and Ab Initio Molecular Dynamics

韦恩州立大学的Bernhard Schlegel获得了理论与计算化学项目的奖励，为材料化学等大量项目开展了电子结构方法的研究；生物有机化学;分子对强场的响应；从头算分子动力学（AIMD）。代码正在开发明确地整合时变Hartree-Fock和密度泛函方程，并进行Ehrenfest动力学。这被用来研究电离前强激光场中分子的电子和分子动力学。从头算分子动力学将应用于苯裂解和研究反应分支比。利用QM/MM方法研究了OXA-10 β -内酰胺酶和碳酸酐酶的作用机制，以及对基质金属蛋白酶的抑制作用。材料、无机和有机金属化学方面的研究包括氧化锌化学气相沉积和原子层沉积、供体-受体共轭大环的激发态和非线性光学性质以及主族金属-过渡金属配合物的成键。为了支持这些研究，新的计算方法正在诸如反应路径优化、自动势能表面搜索和从头算分子动力学等领域得到开发。这项工作对化学领域的许多主题都产生了广泛的影响。

Bernhard Schlegel of Wayne State University is supported by an award from the Theoretical and Computational Chemistry program to carry out research on developing electronic structure methods for a large number of projects including materials chemistry; bio-organic chemistry; the response of molecules to strong fields; and ab initio molecular dynamics (AIMD). Code is being developed to explicitly integrate the time-dependent Hartree-Fock and density functional equations, and to carry out Ehrenfest dynamics. This is being used to study the electronic and molecular dynamics ofmolecules in intense laser fields prior to ionization. Ab initio molecular dynamics will be applied to benzene dication fragmentation and to study reaction branching ratios. The mechanism of OXA-10 beta-lactamase and carbonic anhydrase, and inhibition of matrix metalloproteases are being investigated by QM/MM methods. Studies in materials, inorganic and organometallic chemistry include zinc oxide chemical vapor deposition and atomic layer deposition, excited states and non-linear optical properties of donor-acceptor conjugated macrocycles and bonding in main group metal - transition metal complexes. To support these studies, new computational methods are being developed in areas such as reaction path optimization, automated potential energy surface searching and ab initio molecular dynamics.. The work is having a broad impact on a wide variety of topics in chemistry.