Modeling Structure, Reactivity, and Dynamics of Inorganic/Organic Systems

明尼苏达大学的克里斯·克莱默（Chris Cramer）获得了理论与计算化学项目的一项奖励，用于研究开发无机和有机化学系统的结构、反应性和动力学模型的理论方法。正在研究的特定系统包括具有以下特征的系统：(1)具有基电子态和一个或多个跨越相对较窄能量范围的激发态或(2)具有催化经济上有用过程的特殊效用。这些模型正在与现有方法一起应用，以确定特别感兴趣的化学物质。新模型发展的重点包括：(1)广义Born平衡连续体溶剂化模型的扩展；(2)设计和识别能够更好地预测具有不同程度多构型特征的状态之间的状态能量分裂的密度泛函；(3)有效包含边界电子效应的修正赝势；(4)建立了自洽电荷紧密结合密度泛函理论参数集。克莱默将把他的研究成果纳入他编写的教科书《计算化学要领》，并将使这项工作产生的任何软件可供其他研究人员使用，从而扩大该项目的影响。

Chris Cramer of the University of Minnesota is supported by an award from the Theoretical and Computational Chemistry program for research to develop theoretical methods to model structure, reactivity and dynamics in inorganic and organic chemical systems. The specific systems which are being studied include those characterized either by (1) having the ground electronic state and one or more excited electronic states spanning relatively narrow energy ranges or (2) having particular utility for catalysis of economically useful processes. These models are being applied in conjunction with existing methodologies to target chemistries of particular interest. Foci for new model development include (1) extensions of generalized Born equilibrium continuum solvation models; (2) design and identification of density functionals better able to predict state - energy splitting between states having varying degrees of multiconfigurational character; (3) modified pseudopotentials for the efficient inclusion of boundary electronic effects; and (4) development of self-consistent charge tight-binding density functional theory parameter sets. Cramer will include results from his research in a textbook he has written, "Essentials of Computational Chemistry," and will make any software resulting from this work available to other researchers, thus broadening the impact of the project.