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Exploiting QM/MM Capabilities in Geometry Optimization: A Microiterative Approach Using Electrostatic Embedding

Kästner, Johannes; Thiel, Stephan; Senn, Hans Martin; Sherwood, Paul; Thiel, Walter

期刊名称Journal of Chemical Theory and Computation
作者Kästner, Johannes; Thiel, Stephan; Senn, Hans Martin; Sherwood, Paul; Thiel, Walter
卷第3卷
期第3期
印刷ISSN1549-9618
电子ISSN1549-9626
文件大小133.13KB
发表时间2007-05
DOI10.1021/ct600346p
页码1064-1072