Strategies for state space restriction in densely coupled spin systems with applications to spin chemistry

Journal of Chemical Physics

Volumn 132, Issue 17, 2010, Pages

  Hogben, H J ^a   Hore, P J ^a   Kuprov, Ilya ^a  

^a UNIVERSITY OF OXFORD   (United Kingdom)

Author keywords

[No Author keywords available]

Indexed keywords

CONSERVATION LAW; COUPLED SPINS; ELECTRON PARAMAGNETIC RESONANCE SPECTROSCOPY; MATRIX; ORDERS OF MAGNITUDE; SCREENING METHODS; SPACE SIMULATIONS; STATE SPACE;

PARAMAGNETIC RESONANCE; SPIN DYNAMICS;

ELECTRON SPIN RESONANCE SPECTROSCOPY;

EID: 78049409064     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.3398146     Document Type: Article

References (44)

1. I. Kuprov, N. Wagner-Rundell, and P. J. Hore, J. Magn. Reson. 1090-7807 189, 241 (2007). 10.1016/j.jmr.2007.09.014 (Pubitemid 350051985)
2. I. Kuprov, J. Magn. Reson. 1090-7807 195, 45 (2008). 10.1016/j.jmr.2008. 08.008
3. M. C. Butler, J. N. Dumez, and L. Emsley, Chem. Phys. Lett. 0009-2614 477, 377 (2009). 10.1016/j.cplett.2009.07.017
4. G. Moro and J. H. Freed, J. Chem. Phys. 0021-9606 74, 3757 (1981). 10.1063/1.441604
5. K. V. Vasavada, D. J. Schneider, and J. H. Freed, J. Chem. Phys. 0021-9606 86, 647 (1987). 10.1063/1.452319
6. N. C. Nielsen, T. Schulteherbruggen, and O. W. Sorensen, Mol. Phys. 0026-8976 85, 1205 (1995). 10.1080/00268979500101771
7. A. Wokaun and R. R. Ernst, Mol. Phys. 0026-8976 36, 317 (1978). 10.1080/00268977800101601
8. P. L. Corio, Structure of High-Resolution NMR Spectra (Academic, New York, 1966).
9. H. Weyl, The Theory of Groups and Quantum Mechanics (Dover, New York, 1931).
10. E. P. Wigner, Group Theory and its Application to the Quantum Mechanics of Atomic Spectra (Academic, New York, 1964).
11. J. Kowalewski, D. Kruk, and G. Parigi, Adv. Inorg. Chem. 0898-8838 57, 41 (2005). 10.1016/S0898-8838(05)57002-8
12. J. Kowalewski, C. Luchinat, T. Nilsson, and G. Parigi, J. Phys. Chem. A 1089-5639 106, 7376 (2002). 10.1021/jp020608p (Pubitemid 35382581)
13. A. A. Nevzorov and J. H. Freed, J. Chem. Phys. 0021-9606 112, 1425 (2000). 10.1063/1.480709
14. E. Meirovitch and J. H. Freed, J. Phys. Chem. 0022-3654 84, 2459 (1980). 10.1021/j100456a023
15. A. G. Redfield, IBM J. Res. Dev. 0018-8646 1, 19 (1957). 10.1147/rd.11.0019
16. M. Goldman, J. Magn. Reson. 1090-7807 149, 160 (2001). 10.1006/jmre.2000.2239
17. G. James and M. Liebeck, Representations and Characters of Groups, 2nd ed. (Cambridge University Press, Cambridge, 2001).
18. J. A. Weil and D. F. Howarth, J. Magn. Reson. 1090-7807 197, 28 (2009). 10.1016/j.jmr.2008.11.014
19. D. M. Brink and G. R. Satchler, Angular Momentum (Clarendon, Oxford, 1993).
20. N. L. Biggs, Algebraic Graph Theory (Cambridge University Press, London, 1974).
21. H. N. Gabow and R. E. Tarjan, J. Comput. Syst. Sci. 0022-0000 30, 209 (1985). 10.1016/0022-0000(85)90014-5
22. R. Tarjan, SIAM J. Comput. 0097-5397 1, 146 (1972). 10.1137/0201010
23. J. L. Gross and J. Yellen, Graph Theory and its Applications, 2nd ed. (Chapman & Hall, London, 2006).
24. R. R. Ernst, G. Bodenhausen, and A. Wokaun, Principles of Nuclear Magnetic Resonance in One and Two Dimensions (Clarendon, Oxford, 1987).
25. M. Mehring and V. A. Weberruss, Object-Oriented Magnetic Resonance: Classes and Objects, Calculations and Computations (Academic, San Diego, Calif.; London, 2001).
26. I. Kuprov, N. Wagner-Rundell, and P. J. Hore, J. Magn. Reson. 1090-7807 190, 76 (2007).
27. R. Brüschweiler and R. R. Ernst, J. Magn. Reson. 1090-7807 124, 122 (1997). 10.1006/jmre.1996.1002
28. U. E. Steiner and T. Ulrich, Chem. Rev. (Washington, D.C.) 0009-2665 89, 51 (1989). 10.1021/cr00091a003
29. C. T. Rodgers, Pure Appl. Chem. 0033-4545 81, 19 (2009). 10.1351/PAC-CON-08-10-18
30. L. T. Muus, Chemically Induced Magnetic Polarization (Reidel, Dordrecht, Holland, 1977).
31. B. Brocklehurst, Chem. Soc. Rev. 0306-0012 31, 301 (2002). 10.1039/b107250c
32. C. R. Timmel, U. Till, B. Brocklehurst, K. A. McLauchlan, and P. J. Hore, Mol. Phys. 0026-8976 95, 71 (1998). 10.1080/00268979809483134
33. R. Kaptein and J. L. Oosterhoff, Chem. Phys. Lett. 0009-2614 4, 195 (1969). 10.1016/0009-2614(69)80098-9
34. B. Brocklehurst, J. Chem. Soc., Faraday Trans. 2 0300-9238 72, 1869 (1976). 10.1039/f29767201869
35. See supplementary material at http://dx.doi.org/10.1063/1.3398146 E-JCPSA6-132-011016 for the full details of the pruning procedure.
36. N. V. Lebedeva, M. V. Fedin, E. G. Bagryanskaya, and R. Z. Sagdeev, Phys. Chem. Chem. Phys. 1463-9076 5, 2595 (2003). 10.1039/b301485a
37. J. M. Dust and D. R. Arnold, J. Am. Chem. Soc. 0002-7863 105, 1221 (1983). 10.1021/ja00343a024
38. I. Kuprov, N. Wagner-Rundell, and P. J. Hore, J. Magn. Reson. 1090-7807 184, 196 (2007). 10.1016/j.jmr.2006.09.023 (Pubitemid 46177663)
39. M. V. Fedin, H. Yashiro, P. A. Purtov, E. G. Bagryanskaya, and M. D. E. Forbes, Mol. Phys. 0026-8976 100, 1171 (2002). 10.1080/00268970110109952 (Pubitemid 35445917)
40. E. V. Kalneus, A. A. Kipriyanov, P. A. Purtov, D. V. Stass, and Y. N. Molin, Dokl. Phys. Chem. 0012-5016 415, 170 (2007). 10.1134/S0012501607070020
41. A. L. Buchachenko, D. A. Kouznetsov, M. A. Orlova, and A. A. Markarian, Proc. Natl. Acad. Sci. U.S.A. 0027-8424 102, 10793 (2005). 10.1073/pnas. 0504876102 (Pubitemid 41105944)
42. A. L. Buchachenko and D. A. Kuznetsov, J. Am. Chem. Soc. 0002-7863 130, 12868 (2008). 10.1021/ja804819k
43. A. L. Buchachenko, N. N. Lukzen, and J. B. Pedersen, Chem. Phys. Lett. 0009-2614 434, 139 (2007). 10.1016/j.cplett.2006.12.019 (Pubitemid 46053937)
44. D. Hornikova, P. Herman, J. Mejsnar, J. Vecer, and J. Zurmanova, Biochim. Biophys. Acta 0006-3002 1794, 270 (2009).