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

生物有机化学、材料、强场化学和从头算分子动力学中的分子轨道研究

• 批准号: 0512144
• 负责人: Hans Schlegel
• 金额: --
• 依托单位: Wayne State University
• 依托单位国家: 美国
• 项目类别: Continuing Grant
• 财政年份: 2005
• 资助国家: 美国
• 起止时间: 2005-08-01 至 2009-07-31
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=0512144&HistoricalAwards=false
• 关键词: Molecular; Orbital; Studies; Bio; organic

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.

韦恩州立大学的伯恩哈德·施莱格尔（Bernhard Schlegel）获得了理论和计算化学计划的奖项，旨在开发针对包括材料化学在内的大量项目开发电子结构方法的研究；生物有机化学；分子对强场的反应；和从头算分子动力学（AIMD）。 正在开发代码，以明确整合时间依赖的Hartree-fock和密度功能方程，并执行EhrenFest动力学。这被用来研究在电离之前激光场中极分子的电子和分子动力学。从头算分子动力学将应用于苯腐蚀片段化并研究反应分支比率。 OXA-10β-内酰胺酶和碳酸酐酶的机制以及基质金属蛋白酶的抑制作用正在通过QM/MM方法研究。材料，无机和有机金属化学的研究包括氧化锌化学蒸气沉积和原子层沉积，激发态和供体 - 受体 - 受体共轭大环的非线性光学性质以及主要基团金属 - 过渡金属络合物中的键合。为了支持这些研究，在反应路径优化，自动势能表面搜索和从头算分子动力学等领域正在开发新的计算方法。这项工作对化学中的各种主题产生了广泛的影响。