QUANTUM CHEMISTRY

该子项目是利用 由NIH/NCRR资助的中心赠款提供的资源。子项目和 研究者（PI）可能从另一个NIH来源获得主要资金， 因此可以在其他CRISP条目中表示。列出的机构是 中心，不一定是研究者的机构。 分子氧合的高分辨率组织和肿瘤图像是 与理解各种重要的临床问题有关， 包括中风、心脏病发作、外周血管疾病和癌症。 这些图像可以为药物的递送和监测提供重要指导， 适当的治疗。 成像需要设计，合成， 顺磁探针的表征。我们需要计算我们所研究的顺磁探针的超精细耦合，以提高 设计新的探头。“其中最具挑战性的任务之一， 计算化学是精确计算各向同性 超精细组分”Mattar and Stephens（2000）。 使用大基数 集，并包括溶剂与自由基的相互作用，需要 我们在本地没有的计算能力。 这项工作是 部分由NIH基金P41 EB 002034支持，霍华德哈尔彭大学 芝加哥，PI，加雷斯伊顿，丹佛大学，共同PI。

This subproject is one of many research subprojects utilizing the resources provided by a Center grant funded by NIH/NCRR. The subproject and investigator (PI) may have received primary funding from another NIH source, and thus could be represented in other CRISP entries. The institution listed is for the Center, which is not necessarily the institution for the investigator. High resolution tissue and tumor images of molecular oxygenation are relevant to understanding a variety of important, clinical problems including stroke, heart attack, peripheral vascular disease, and cancer. Such images can provide crucial guides to the delivery and monitoring of appropriate therapy. Imaging requires design, synthesis, and characterization of paramagnetic probes. We need to compute hyperfine couplings of the paramagnetic probes we study in order to improve the design of new probes. "One of the most challenging tasks in computational chemistry is the accurate calculation of the isotropic hyperfine components" Mattar and Stephens (2000). To use large basis sets, and to include solvent interactions with the radicals, requires computational capabilities that we do not have locally. This work is supported in part by NIH grant P41 EB002034, Howard Halpern, University of Chicago, PI, Gareth Eaton, University of Denver, Co-PI.