Locating instantons in many degrees of freedom

Journal of Chemical Theory and Computation

Volumn 7, Issue 3, 2011, Pages 690-698

  Rommel, Judith B ^a   Goumans, T P M ^b   Kästner, Johannes ^a  

^a UNIVERSITY OF STUTTGART   (Germany)

^b LEIDEN UNIVERSITY   (Netherlands)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 79952612008     PISSN: 15499618     EISSN: 15499626     Source Type: Journal    
DOI: 10.1021/ct100658y     Document Type: Article

References (99)

1. Gamow, G. Z. Phys. 1928, 204
2. Eckart, C. Phys. Rev. 1930, 35, 1303
3. Cazaux, S.; Caselli, P.; Cobut, V.; Le Bourlot, J. Astron. Astrophys. 2008, 483, 495-508
4. Goumans, T. P. M.; Kästner, J. Angew. Chem., Int. Ed. 2010, 49, 7350-7352
5. Goumans, T. P. M.; Kästner, J. Angew. Chem. 2010, 122, 7508-7511
6. Liang, Z.-X.; Klinman, J. P. Curr. Opin. Struct. Biol. 2004, 14, 648
7. Bandaria, J. N.; Cheatum, C.; Kohen, A. J. Am. Chem. Soc. 2009, 131, 10151-10155
8. Masgrau, L.; Roujeinikova, A.; Johannissen, L. O.; Hothi, P.; Basran, J.; Ranaghan, K. E.; Mulholland, A. J.; Sutcliffe, M. J.; Scrutton, N. S.; Leys, D. Science 2006, 312, 237-241
9. Yoon, M.; Song, H.; Håkansson, K.; Marsh, E. N. G. Biochemistry 2010, 49, 3168-3173
10. Grant, K. L.; Klinman, J. P. Biochemistry 1989, 28, 6597
11. Knapp, M. J.; Klinman, J. P. Eur. J. Biochem. 2002, 269, 3113-3121
12. Antoniou, D.; Caratzoulas, S.; Kalyanaraman, C.; Mincer, J. S.; Schwartz, S. D. Eur. J. Biochem. 2002, 269, 3103-3112
13. Klinman, J. P. J. Biol. Chem. 2006, 281, 3013
14. Sutcliffe, M. J.; Scrutton, N. S. Eur. J. Biochem. 2002, 269, 3096
15. Masgrau, L.; Roujeinikova, A.; Johannissen, L. O.; Hothi, P.; Basran, J.; Ranaghan, K. E.; Mulholland, A. J.; Sutcliffe, M. J.; Scrutton, N. S.; Leys, D. Science 2006, 312, 237
16. Wang, M.; Lu, Z.; Yang, W. J. Chem. Phys. 2006, 124, 124516
17. Bothma, J. P.; Gilmore, J. B.; McKenzie, R. H. New J. Phys. 2010, 12, 055002
18. Arrhenius, S. Z. Phys. Chem. (Leipzig) 1889, 4, 226
19. Eyring, H.; Polanyi, M. Z. Phys. Chem., Abt. B 1931, 279
20. Hänggi, P.; Talkner, P.; Borkovec, M. Rev. Mod. Phys. 1990, 62, 251
21. Pollak, E.; Talkner, P. Chaos 2005, 15, 026116
22. Wigner, E. P. Z. Phys. Chem. 1932, 15, 203
23. Bell, R. The application of tunnel corrections in chemical kinetics. In The tunnel effect in chemistry; 1st ed.; Chapman and Hall: London, 1980; Vol. 1, pp 51-140.
24. Gillan, M. J. Phys. C: Solid State Phys. 1987, 20, 3621
25. Wigner, E. Trans. Faraday Soc. 1938, 34, 29
26. Kuppermann, A.; Truhlar, D. J. Am. Chem. Soc. 1971, 93, 1840-1851
27. Marcus, R. A.; Coltrin, M. E. J. Chem. Phys. 1977, 67, 2609
28. Skodje, R.; Truhlar, D.; Garrett, B. J. Phys. Chem. 1981, 85, 3019-3023
29. Garrett, B. C.; Truhlar, D. G.; Wagner, A. F.; Thom H. Dunning, J. J. Chem. Phys. 1983, 78, 4400-4413
30. Garrett, B. C.; Abusalbi, N.; Kouri, D. J.; Truhlar, D. G. J. Chem. Phys. 1985, 83, 2252-2258
31. Liu, Y. P.; Lu, D. H.; Gonzalez-Lafont, A.; Truhlar, D. G.; Garrett, B. C. J. Am. Chem. Soc. 1993, 115, 7806-7817
32. Meana-Pañeda, R.; Truhlar, D. G.; Fernández-Ramos, A. J. Chem. Theory Comput. 2010, 6, 6-17
33. Langer, J. S. Ann. Phys. (N.Y.) 1967, 41, 108
34. Miller, W. H. J. Chem. Phys. 1975, 62, 1899
35. Coleman, S. Phys. Rev. D: Part. Fields 1977, 15, 2929
36. Callan, C. G., Jr.; Coleman, S. Phys. Rev. D: Part. Fields 1977, 16, 1762
37. Gildener, E.; Patrascioiu, A. Phys. Rev. D: Part. Fields 1977, 423
38. Feynman, R. P. Rev. Mod. Phys. 1948, 20, 367
39. Mills, G.; G. K. Schenter, D. M.; Jónsson, H. RAW Quantum Transition State Theory. In Classical and Quantum Dynamics in Condensed Phase Simulations; 1st ed.; Berne, B. J.; Ciccotti, G.; Coker, D. F., Eds.; World Scientific Press: Hackensack, NJ, 1998; Vol. 1, pp 405-421.
40. Miller, W. H.; Zhao, Y.; Ceotto, M.; Yang, S. J. Chem. Phys. 2003, 119, 1329
41. Vaníçek, J.; Miller, W. H.; Castillo, J. F.; Aoiz, F. J. J. Chem. Phys. 2005, 123, 054108
42. Chapman, S.; Garrett, B. C.; Miller, W. H. J. Chem. Phys. 1975, 63, 2710
43. Mills, G.; Jónsson, H. Phys. Rev. Lett. 1994, 72, 1124
44. Mills, G.; Jónsson, H.; Schenter, G. K. Surf. Sci. 1995, 324, 305-337
45. Mills, G.; Schenter, G. K.; Makarov, D. E.; Jónsson, H. Chem. Phys. Lett. 1997, 278, 91
46. Siebrand, W.; Smedarchina, Z.; Zgierski, M. Z.; Fernández-Ramos, A. Int. Rev. Phys. Chem. 1999, 18, 5
47. Smedarchina, Z.; Siebrand, W.; Fernández-Ramos, A.; Cui, Q. J. Am. Chem. Soc. 2003, 125, 243-251
48. Qian, T.; Ren, W.; Shi, J.; E, W.; Shen, P. Physica A 2007, 379, 491
49. Andersson, S.; Nyman, G.; Arnaldsson, A.; Manthe, U.; Jónsson, H. J. Phys. Chem. A 2009, 113, 4468
50. Goumans, T. P. M.; Andersson, S. Mon. Not. R. Astron. Soc. 2010, 406, 2213-2207
51. Manthe, U.; Meyer, H.-D.; Cederbaum, L. S. J. Chem. Phys. 1992, 97, 3199-3213
52. Meyer, H.-D.; Manthe, U.; Cederbaum, L. Chem. Phys. Lett. 1990, 165, 73-78
53. Padmanaban, R.; Nest, M. Chem. Phys. Lett. 2008, 463, 263-266
54. Hammer, T.; Coutinho-Neto, M. D.; Viel, A.; Manthe, U. J. Chem. Phys. 2009, 131, 224109
55. Hansen, N. F.; Andersen, H. C. J. Phys. Chem. 1996, 1137
56. Cheney, B. G.; Andersen, H. C. J. Chem. Phys. 2003, 118, 9542-9551
57. Cao, J.; Voth, G. A. J. Chem. Phys. 1994, 6157
58. Voth, G. A. Adv. Chem. Phys. 1996, 135
59. Pollak, E.; Liao, J.-L. J. Chem. Phys. 1998, 2733
60. Richardson, J. O.; Althorpe, S. C. J. Chem. Phys. 2009, 131, 214106
61. Craig, I. R.; Manolopoulos, D. E. J. Chem. Phys. 2005, 122, 084106
62. Voth, G. A.; Chandler, D.; Miller, W. H. J. Chem. Phys. 1989, 7749
63. Voth, G. A. J. Phys. Chem. 1993, 8365
64. Simon, B. Functional integration and quantum physics; 2nd ed.; Academic Press: New York, 1979; Vol. 1
65. Arnaldsson, A. Ph.D. thesis, University of Washington: Seattle, WA, 2007.
66. Mestela, B.; Percival, I. Physica D 1987, 24, 172
67. Baranger, M.; Davies, K. T. R.; Mahoney, J. H. Ann. Phys. (N.Y.) 1988, 186, 95
68. Grobgeld, D.; Pollak, E.; Zakrzewski, J. Physica D 1992, 56, 368
69. Marcinek, R.; Pollak, E. J. Chem. Phys. 1994, 100, 5894
70. Messina, M.; Schenter, G. K.; Garrett, B. C. J. Chem. Phys. 1995, 103, 3430
71. Kästner, J.; Carr, J. M.; Keal, T. W.; Thiel, W.; Wander, A.; Sherwood, P. J. Phys. Chem. A 2009, 113, 11856
72. Kästner, J.; Keal, T. W.; Sherwood, P. DL-FIND; CCPForge: Daresbury Lab, United Kingdom; http://ccpforge.cse.rl.ac.uk/gf/project/dl-find/. Accessed November 15, 2010.
73. Sherwood, P.; de Vries, A. H.; Guest, M. F.; Schreckenbach, G.; Catlow, C. R. A.; French, S. A.; Sokol, A. A.; Bromley, S. T.; Thiel, W.; Turner, A. J.; Billeter, S.; Terstegen, F.; Thiel, S.; Kendrick, J.; Rogers, S. C.; Casci, J.; Watson, M.; King, F.; Karlsen, E.; Sjøvoll, M.; Fahmi, A.; Schäfer, A.; Lennartz, C. J. Mol. Struct. (THEOCHEM) 2003, 632, 1
74. ChemShell, a Computational Chemistry Shell; Computational Science and Engineering Department: Daresbury Lab, United Kingdom; http://www.chemshell.org. Accessed November 15, 2010)
75. Henkelman, G.; Jónsson, H. J. Chem. Phys. 1999, 111, 7010
76. Olsen, R. A.; Kroes, G. J.; Henkelman, G.; Arnaldsson, A.; Jónsson, H. J. Chem. Phys. 2004, 121, 9776
77. Heyden, A.; Bell, A. T.; Keil, F. J. J. Chem. Phys. 2005, 123, 224101
78. Kästner, J.; Sherwood, P. J. Chem. Phys. 2008, 128, 014106
79. Liu, D. C.; Nocedal, J. Math. Program 1989, 45, 503
80. Nocedal, J. Math. Comp. 1980, 35, 773
81. Broyden, C. G. IMA J. Appl. Math. 1970, 6, 76
82. Fletcher, R. Comp. J. 1970, 13, 317
83. Goldfarb, D. Math. Comp. 1970, 24, 23
84. Shanno, D. F. Math. Comp. 1970, 24, 647
85. Lanczos, C. J. Res. Nat. Bur. Stand 1951, 45, 255-282
86. Malek, R.; Mousseau, N. Phys. Rev. E: Stat. Phys., Plasmas, Fluids, Relat. Interdiscip. Top. 2000, 62, 7723
87. Cerjan, C. J.; Miller, W. H. J. Chem. Phys. 1981, 75, 2800
88. Simons, J.; Jørgensen, P.; Taylor, H.; Ozment, J. J. Phys. Chem. 1983, 87, 2745
89. Banerjee, A.; Adams, N.; Simons, J.; Shepard, R. J. Phys. Chem. 1985, 89, 52-57
90. Baker, J. J. Comput. Chem. 1986, 7, 385-395
91. Bofill, J. M. J. Comput. Chem. 1994, 15, 1
92. Stewart, J. J. P. J. Comput. Chem. 1989, 10, 209
93. Wong, K. F.; Sonnenberg, J. L.; Paesani, F.; Yamamoto, T.; Vaníek, J.; Zhang, W.; Schlegel, H. B.; Case, D. A.; Cheatham, T. E., III; Miller, W. H.; Voth, G. A. J. Chem. Theory Comput 2010, 6, 2566
94. Dewar, M. J. S.; Zoebisch, E. G.; Healy, E. F.; Stewart, J. J. P. J. Am. Chem. Soc. 1985, 107, 3902
95. Grimme, S. J. Comput. Chem. 2006, 27, 1787
96. Thiel, W. MNDO99, v. 6.1; Max-Planck-Institut für Kohlenforschung: Mülheim an der Ruhr, Germany, 2004.
97. Humphrey, W.; Dalke, A.; Schulten, K. J. Molec. Graphics 1996, 14, 33
98. Powell, M. J. D. Math. Prog. 1971, 26, 1
99. Rommel, J. B.; Kästner, J. to be published.