QUANTUM CHEMISTRY

这个子项目是许多研究子项目中利用 资源由NIH/NCRR资助的中心拨款提供。子项目和 调查员(PI)可能从NIH的另一个来源获得了主要资金， 并因此可以在其他清晰的条目中表示。列出的机构是 该中心不一定是调查人员的机构。 分子氧合的高分辨率组织和肿瘤图像 与了解各种重要的临床问题有关 包括中风、心脏病、外周血管疾病和癌症。 这样的图像可以为交付和监测 适当的治疗。成像需要设计、合成和 顺磁探头的表征。我们需要计算我们所研究的顺磁探针的超精细耦合，以便改进 新探头的设计。“最具挑战性的任务之一就是 计算化学是对各向同性的精确计算 《超细组分》Mattar和Stephens(2000)。 设置，并包括溶剂与自由基的相互作用，需要 我们本地没有的计算能力。这项工作是 部分由美国国立卫生研究院拨款P41 EB002034资助，霍华德·哈尔彭大学 芝加哥，派，加雷斯·伊顿，丹佛大学，联合派。

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.