Electronic Structure Calculations of Peptide Stabilized CdS Nanoclusters

迪克讷大学的Jeffry Madura和Jeffrey Evanseck教授得到了理论和计算化学项目的支持，该项目的研究涉及开发混合和多级方法来研究与肽结合的硫化镉纳米团簇。 QM/MM方法和ONIOM方法在这项研究中使用的材料科学和纳米技术的影响。 这项工作的更广泛的影响，因此，主要是在材料科学领域，但也将在其他科学领域的广泛应用。 该项目还包括一个对纽约的州立大学的外联部分，该校园的本科生正在参加迪克讷的研究。

Professors Jeffry Madura and Jeffrey Evanseck of Duquesne University are supported by the Theoretical and Computational Chemistry program for research involving the development of hybrid and multi-level methods to study cadmium sulfide nanoclusters bound to peptides. A QM/MM approach and the ONIOM method are used in this research which has implications in materials science and nanotechnology. The broader impacts of this work are, thus, mostly on the materials science field but will also have wide applications in other areas of science. The project also includes an outreach component to the State University of New York at New Paltz and undergraduate students from that campus are participating in the research at Duquesne.