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

明尼苏达大学的克里斯·克雷默得到了理论和计算化学计划颁发的奖项的支持，该奖项旨在开发理论方法来模拟无机和有机化学体系的结构、反应性和动力学。正在研究的特定体系包括具有以下特征的体系：(1)具有基电子态和跨越相对较窄的能量范围的一个或多个激发电子态，或者(2)具有对经济上有用的过程的催化的特殊用途。这些模型正在与现有方法结合起来应用，以针对特别感兴趣的化学物质。新模型的发展重点包括：(1)广义Born平衡连续溶剂化模型的推广；(2)能够更好地预测具有不同程度多组态特征的态-能分裂的密度泛函的设计和识别；(3)有效包含边界电子效应的修正赝势；(4)自洽电荷紧束缚密度泛函理论参数集的发展。克雷默将把他的研究成果包括在他写的一本名为“计算化学要点”的教科书中，并将向其他研究人员提供这项工作产生的任何软件，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.