کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
5407107 1393203 2009 8 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
Simulation of DNMR spectra using propagator formalism and Monte Carlo method
موضوعات مرتبط
مهندسی و علوم پایه شیمی شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله
Simulation of DNMR spectra using propagator formalism and Monte Carlo method
چکیده انگلیسی
A new program-ProMoCS-is presented for the simulation of dynamic nuclear magnetic resonance spectra. Its algorithm is based on the Monte Carlo method as the one of the previously introduced MC-DNMR but the theory of ProMoCS is explained by using the statistical approach of propagator formalism. Our new program is suitable for the calculation of dynamic NMR spectra of spin systems up to 12 ½ spin nuclei, several conformers and any type of exchange between them. Mutual exchange of coupled spins can be simulated as well. While it keeps the main advantage of the Monte Carlo based method: calculation with significantly smaller matrices as compared with programs based on the simulation of the average density matrix, the maximum number of nuclei is increased significantly. Thus spectra of such systems can be simulated that was impossible previously.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Magnetic Resonance - Volume 197, Issue 1, March 2009, Pages 48-55
نویسندگان
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