QUEST - QUadrupolar Exact SofTware: A fast graphical program for the exact simulation of NMR and NQR spectra for quadrupolar nuclei

Solid State Nuclear Magnetic Resonance

Volumn 45-46, Issue , 2012, Pages 36-44

  Perras, Frédéric A ^a   Widdifield, Cory M ^a   Bryce, David L ^a  

^a UNIVERSITY OF OTTAWA   (Canada)

Author keywords

Exact NMR simulation; High order quadrupole induced effects; Nuclear quadrupole resonance; Overtone NMR; Perturbation theory; Quadrupolar nuclei

Indexed keywords

CHEMICAL SHIFT ANISOTROPY; DIAGONALIZATIONS; DIRECT ACQUISITION; EXACT NMR SIMULATION; EXACT SOFTWARES; EXPERIMENTAL DATA; FREQUENCY RATIOS; HIGH-FIELD NMR; HIGH-ORDER; LARMOR FREQUENCIES; NMR SPECTRUM; PERTURBATION THEORY; POWDERED SAMPLES; QUADRUPOLAR INTERACTIONS; QUADRUPOLAR NUCLEUS; SECOND ORDER PERTURBATION THEORY; SOLID STATE NMR; SPECTRAL SIMULATIONS;

AMINO ACIDS; CHEMICAL SHIFT; COMPUTER SOFTWARE; GRAPHICAL USER INTERFACES; NUCLEAR MAGNETIC RESONANCE SPECTROSCOPY;

NUCLEAR QUADRUPOLE RESONANCE;

EID: 84864609005     PISSN: 09262040     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.ssnmr.2012.05.002     Document Type: Article

References (75)

1. C.M. Widdifield, and D.L. Bryce J. Phys. Chem. A 114 2010 10810 10823
2. C.M. Widdifield, A.D. Bain, and D.L. Bryce Phys. Chem. Chem. Phys. 13 2011 12413 12420
3. H. Hamaed, M.W. Laschuk, V.V. Terskikh, and R.W. Schurko J. Am. Chem. Soc. 131 2009 8271 8279
4. V.K. Michaelis, P.M. Aguiar, V.V. Terskikh, and S. Kroeker Chem. Commun. 2009 4660 4662
5. V.K. Michaelis, and S. Kroeker J. Phys. Chem. C 114 2010 21736 21744
6. F. Chen, G. Ma, R.G. Cavell, V.V. Terskikh, and R.E. Wasylishen Chem. Commun. 2008 5933 5935
7. A.Y.H. Lo, T. Jurca, D.S. Richeson, and D.L. Bryce J. Phys. Chem. Lett. 1 2010 3078 3084
8. D.L. Bryce Dalton Trans. 39 2010 8593 8602
9. A. Sutrisno, C. Lu, R.H. Lipson, and Y. Huang J. Phys. Chem. C 113 2009 21196 21201
10. F.H. Larsen, J. Skibsted, H.J. Jakobsen, and N.C. Nielsen J. Am. Chem. Soc. 122 2000 7080 7086
11. A.S. Lipton, R.W. Heck, W.A. de Jong, A.R. Gao, X. Wu, A. Roehrich, G.S. Harbison, and P.D. Ellis J. Am. Chem. Soc. 131 2009 13992 13999
12. J.M. Griffin, A.J. Berry, and S.E. Ashbrook Solid State Nucl. Magn. Reson. 40 2011 91 99
13. R.V. Pound Phys. Rev. 79 1950 685 702
14. R.B. Creel, E. von Meerwall, C.F. Griffin, and R.G. Barnes J. Chem. Phys. 58 1973 4930 4935
15. A.J. Vega Quadrupolar nuclei in solids D.M. Grant, R.K. Harris, Encyclopedia of Nuclear Magnetic Resonance 1996 Wiley Chichester 3869 3889
16. P.P. Man Quadrupolar interactions D.M. Grant, R.K. Harris, Encyclopedia of Nuclear Magnetic Resonance 1996 Wiley Chichester 3838 3846
17. A. Jerschow Prog. Nucl. Magn. Reson. Spectrosc. 46 2005 63 78
18. W.P. Power, R.E. Wasylishen, S. Mooibroek, B.A. Pettitt, and W. Danchura J. Phys. Chem. 94 1990 591 598
19. P.J. Chu, and B.C. Gerstein J. Chem. Phys. 91 1989 2081 2101
20. R.J. Attrell, C.M. Widdifield, I. Korobkov, and D.L. Bryce Cryst. Growth Des. 12 2012 1641 1653
21. F.A. Perras, and D.L. Bryce Angew. Chem. Int. Ed. 51 2012 4227 4230
22. Z. Gan, P. Srinivasan, J.R. Quine, S. Steuernagel, and B. Knott Chem. Phys. Lett. 367 2003 163 169
23. E.A. Donley, J.L. Long, T.C. Liebisch, E.R. Hodby, T.A. Fisher, and J. Kitching Phys. Rev. A 79 2009 013420
24. A. Comment, H. Mayaffre, V. Mitrović, M. Horvatić, C. Berthier, B. Grenier, and P. Millet Phys. Rev. B 82 2010 214416
25. C. Bulutay Phys. Rev. B 85 2012 115313
26. F.A. Perras, and D.L. Bryce J. Magn. Reson. 213 2011 82 89
27. A.E. Hansen, and T.D. Bouman J. Chem. Phys. 91 1989 3552 3560
28. S. Wi, and L. Frydman J. Chem. Phys. 116 2002 1551 1561
29. J. Mason Solid State Nucl. Magn. Reson. 2 1993 285 288
30. G.M. Muha J. Magn. Reson. 53 1983 85 102
31. R.B. Creel, and D.A. Drabold J. Mol. Struct. 111 1983 85 90
32. B.C. Sanctuary, T.K. Halstead, and P.A. Osment Mol. Phys. 49 1983 753 784
33. A.D. Bain Mol. Phys. 101 2003 3163 3175
34. M. Khasawneh, J.S. Hartman, and A.D. Bain Mol. Phys. 102 2004 975 983
35. D. Possa, A.C. Gaudio, and J.C.C. Freitas J. Magn. Reson. 209 2011 250 260
36. A.D. Bain, and M. Khasawneh Concepts Magn. Reson. A 22 2004 69 78
37. A.D. Bain Chem. Phys. Lett. 531 2012 267 271
38. A.D. Bain, and B. Berno Prog. Nucl. Magn. Reson. Spectrosc. 59 2011 223 244
39. E.M. Menger, and W.S. Veeman J. Magn. Reson. 46 1982 257 268
40. R.K. Harris, and A.C. Olivieri Prog. Nucl. Magn. Reson. Spectrosc. 24 1992 435 456
41. R.K. Harris Nuclear Magnetic Resonance Spectroscopy - A Physicochemical View 1987 Pearson Education Limited Harlow (pp. 46)
42. R. Tycko, and S.J. Opella J. Chem. Phys. 86 1987 1761 1774
43. S.A. Smith, T.O. Levante, B.H. Meier, and R.R. Ernst J. Magn. Reson. Ser. A 106 1994 75 105
44. M. Bak, J.T. Rasmussen, and N.C. Nielsen J. Magn. Reson. 147 2000 296 330
45. M. Veshtort, and R.G. Griffin J. Magn. Reson. 178 2006 248 282
46. K. Eichele, and R.E. Wasylishen WSolids1: Solid-State NMR Spectrum Simulation Package v. 1.20.15 2011 University of Tübingen Tübingen, Germany
47. D. Massiot, F. Fayon, M. Capron, I. King, S. Le Calvé, B. Alonso, J.-O. Durand, B. Bujoli, Z. Gan, and G. Hoatson Magn. Reson. Chem. 40 2002 70 76
48. T.F. Kemp, and M.E. Smith Solid State Nucl. Magn. Reson. 35 2009 243 252
49. A.D. Bain J. Magn. Reson. 179 2006 308 310
50. M. Galassi, J. Davies, J. Theiler, B. Gough, G. Jungman, P. Alken, M. Booth, and F. Rossi GNU Scientific Library Reference Manual, for version 1.12 third ed. 2009 Network Theory Ltd. United Kingdom
51. D.W. Alderman, M.S. Solum, and D.M. Grant J. Chem. Phys. 84 1986 3717 3725
52. M. Edén Concepts Magn. Reson. A 18 2003 24 55
53. G. Arfken Mathematical Methods for Physicists 3rd ed. 1985 Academic Press New York
54. S. Adiga, D. Aebi, and D.L. Bryce Can. J. Chem. 85 2007 496 505
55. R. Tycko, and S.J. Opella J. Am. Chem. Soc. 108 1986 3531 3532
56. L.A. ODell, and C.I. Ratcliffe Chem. Phys. Lett. 514 2011 168 173
57. L.A. ODell, C.I. Ratcliffe, X. Kong, and G. Wu J. Phys. Chem. A 116 2012 1008 1014
58. S.L. Segel, and L.A. Anderson J. Chem. Phys. 49 1968 1407 1410
59. R. Reddy, and P.T. Narasimhan J. Mol. Struct. 192 1989 309 319
60. A. Ramamoorthy Mol. Phys. 72 1991 1425 1429
61. S.Z. Ageev, and B.C. Sanctuary Mol. Phys. 87 1996 1423 1438
62. M.-Y. Liao, and G.S. Harbison J. Chem. Phys. 111 1999 3077 3082
63. V.S. Grechishkin, and N.Y. Sinyavskii Izv. Vyssh. Uchebn. Zaved., Fiz. 34 1991 708 711
64. B.H. Suits, and C.P. Slichter Phys. Rev. B 29 1984 41 51
65. C.M. Widdifield, and D.L. Bryce J. Phys. Chem. A 114 2010 2102 2116
66. R.K. Harris, E.D. Becker, S.M. Cabral de Menezes, R. Goodfellow, and P. Granger Pure Appl. Chem. 73 2001 1795 1818
67. M. Strohmeier, D. Stueber, and D.M. Grant J. Phys. Chem. A 107 2003 7629 7642
68. L.A. ODell, and R.W. Schurko Phys. Chem. Chem. Phys. 11 2009 7069 7077
69. L.A. ODell, R.W. Schurko, K.J. Harris, J. Autschbach, and C.I. Ratcliffe J. Am. Chem. Soc. 133 2011 527 546
70. G.K. Semin Russ. J. Phys. Chem. A 81 2007 38 46
71. S.L. Segel J. Chem. Phys. 69 1978 2434 2438
72. E.B. Doering, and J.S. Waugh J. Chem. Phys. 85 1986 1753 1756
73. A.S. Tracey, and K. Radley Liq. Cryst. 6 1989 319 323
74. D. Massiot, I. Farnan, N. Gautier, D. Trumeau, A. Trokiner, and J.P. Coutures Solid State Nucl. Magn. Reson. 4 1995 241 248
75. R.M. Claramunt, D. Sanz, C. López, J.A. Jiménez, M.L. Jimeno, J. Elguero, and A. Fruchier Magn. Reson. Chem. 35 1997 35 75