کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
5419008 | 1506993 | 2006 | 8 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Molecular quantum mechanics to biodynamics: Essential connections
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله

چکیده انگلیسی
Computational tools and the underlying theoretical framework for direct simulation of complex molecular behavior have become extremely sophisticated. Nevertheless, further improvements in speed, accuracy, and usability can be expected. The future application of these tools to chemical, biochemical, and materials problems needs to be critically considered in any new developmental work, for it is important to understand the role of detailed information all the way down to the quantum mechanical level. To what extent information from the most fundamental treatments, particularly molecular electronic structure theory, needs to be incorporated should be assessed. This report offers several perspectives on the connections and developments that exist now and that may be ahead.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Molecular Structure: THEOCHEM - Volume 764, Issues 1â3, 30 May 2006, Pages 1-8
Journal: Journal of Molecular Structure: THEOCHEM - Volume 764, Issues 1â3, 30 May 2006, Pages 1-8
نویسندگان
Michael E. Colvin, Christopher J. Cramer, Clifford E. Dykstra, Jan H. Jensen, Samuel Krimm, Jean-Louis Rivail, Ajit J. Thakkar, Manuel Yáñez,