Kinetic Monte Carlo Simulation of DNMR Spectra

作者: Zsófia Szalay , János Rohonczy

DOI: 10.1016/B978-0-08-097074-5.00006-2

关键词: PhysicsScalar (mathematics)Space (mathematics)Quantum mechanicsStatistical physicsHilbert spaceDynamic Monte Carlo methodSpin-½Kinetic Monte CarloEigenfunctionBasis function

摘要: Abstract Conventional dynamic NMR spectrum simulation methods are based on the solution of phenomenologically extended Liouville–von Neumann equation spin systems in Liouville space. In this work, we show an alternative method which effects exchange processes and scalar couplings can be separated. The interactions described by quantum mechanics while characterised statistical methods. easiest way to handle latter one is means Kinetic Monte Carlo (KMC) simulation. KMC calculation presented here provides a possible extension single vector model weakly strongly coupled as well. crucial point linear transformation between basis functions eigenfunctions (or coherences) during detection processes. mathematical description individual density matrices complete Hilbert

参考文章(93)
LYNN W. JELINSKI, Modern NMR Spectroscopy Chemical & Engineering News. ,vol. 62, pp. 26- 47 ,(1984) , 10.1021/CEN-V062N045.P026
Pál Sohár, Nuclear magnetic resonance spectroscopy CRC Press. ,(1983)
J. Sandström, Dynamic NMR spectroscopy ,(1982)
Ivan T. Dimov, Sean McKee, Monte Carlo Methods for Applied Scientists ,(2005)
Jerome I. Kaplan, Gideon Fraenkel, NMR of Chemically Exchanging Systems ,(1980)
Nicholas J. Higham, Functions of Matrices Philadelphia, PA, USA: Society for Industrial and Applied Mathematics; 2008.. ,(2008) , 10.1137/1.9780898717778
János Rohonczy, Dezsö Knausz, Béla Csákvári, Pál Sohár, István Pelczer, László Párkányi, Trimethylsilylated N-alkyl-substituted carbamates: III. Structure of trimethylsilyl-N,N-diisopropyl carbamate in solid phase and in solution☆ Journal of Organometallic Chemistry. ,vol. 340, pp. 293- 302 ,(1988) , 10.1016/0022-328X(88)80023-8
T. Kevin Hitchens, Jonathan A. Lukin, Yiping Zhan, Scott A. McCallum, Gordon S. Rule, MONTE: An automated Monte Carlo based approach to nuclear magnetic resonance assignment of proteins. Journal of Biomolecular NMR. ,vol. 25, pp. 1- 9 ,(2003) , 10.1023/A:1021975923026
Richard D. Adams, Lloyd Miles Jackman, F. Albert Cotton, Dynamic Nuclear Magnetic Resonance Spectroscopy ,(1975)
Jooyoung Lee, New Monte Carlo algorithm: Entropic sampling. Physical Review Letters. ,vol. 71, pp. 211- 214 ,(1993) , 10.1103/PHYSREVLETT.71.211