Predicting Rare Events in Molecular Dynamics / J. B. Anderson / 1995 Table I. Applications of Rare-Event Theory (with full sets of author names inserted in 2016) Authors (date) [Ref.] File K – 8/31/2016 1. Keck (1962) [1] dissociation and recombination reactions H2 + Ar « H + H + Ar also O2, I2 2. Woznick (1965) [67] dissociation and recombination X2 + M « X + X + M 3. Keck (1967) [15] dissociation and recombination H2 + Ar « H + H + Ar also O2, I2 and He, Xe 4. Mansbach and Keck (1969) [68] excitation and ionization of atoms by thermal electrons

X + e- « X' + e

- , X + e

- « X+ + e- + e

-

5. Mansbach (1970) [69] binary star formation due to stellar three-body collisions A + B + C « AB + C 6. Shui, Appleton, and Keck (1971) [70] dissociation and recombination X2 + M « X + X + M 7. Shui (1972) [71] dissociation and recombination N2 + Ar « N + N + Ar 8. Shui, Appleton, and Keck (1972) [72] dissociation and recombination HCl + Ar « H + Cl + Ar 9. Anderson (1973) [12] intersecting channels, smooth curves, exchange reaction H2 + I « H + HI 10. Jaffe, Henry, and Anderson (1973) [16] exchange reaction F + H2 « HF + H 11. Henry, Jaffe, and Anderson (1973) [3] four-body exchange reaction H2 + I2 (or 2 I) « HI + HI 12. Shui (1973) [73] dissociation and recombination H2 + H « H + H + H

13. Kung and Anderson (1974) [47] dissociation and recombination H2 + H « H + H + H 14. Anderson (1974) [51] four-body exchange reaction H2 + I2 (or 2 I) « HI + HI 15. Porter, Thompson, Raff, and White (1975) [17] attempt to demonstrate errors in rare-event approach H + I2 « HI + I H + Br2 « HBr + Br 16. Anderson (I975) [28] test of validity of rare-event approach A + BB « AB + B F + H2 « HF+ H 17. Bennett (1975) [34] diffusion of vacancies in solid argon, 225 atoms Ar + ( ) « ( ) + Ar 18. Bennett (1975) [35] diffusion of vacancies in solids solid argon 19. Jaffe, Henry, and Anderson (1976) [4] (originally submitted to J. Chem. Phys. in 1972) four-body exchange reaction H2 + I2 (or 2 I) « HI + HI 20. Pollack and Pechukas (1978) [24] investigation of periodic orbital dividing surface for collinear reactions H + H2 « H2 + H 21. Snider (1979) [74] dissociation and recombination I2 + M « I + I + M Br2 + M « Br + Br + M 22. Jaffe (1979) [75] exchange reaction ClO + O « Cl + O2 23. McCammon and Karplus (1979) [54] activated processes in globular proteins ring rotation in bovine pancreatic trypsin inhibitor 24. Chesnavich, Su, and Bowers (1979) [60] ion-molecule reactions ion-dipole capture 25. Garrett and Truhlar (1979) [77] X + H2 « XH + H , X = H, F, Cl, Br, I exchange reactions 26. Montgomery, Chandler, and Berne (1979) [61] isomerization reaction in a liquid n-butane(trans) « n-butane(gauche) 27. Chesnavich, Su, and Bowers (1980) [78] ion~molecule reactions ion-dipole capture

28. McCammon and Karplus (1980) [62] activated processes in globular proteins ring rotation in bovine pancreatic trypsin inhibitor 29. Garrett and Truhlar (1980) [38] H + H2 « H2 + H , others exchange reactions 30. Northrup and McCammon (1980) [38] barrier crossing one-dimensional barrier problem 31. Grote and Hynes (1980) [60] gas-phase exchange reactions barrier crossing: reactions in solution (Langevin model) 32. Rosenberg, Berne, and Chandler (1980) [23] isomerization reactions in liquids n-butane(trans) « n-butane(gauche) 33. Montgomery, Holmgren, and Chandler (1980) [81] isomerization reactions in liquids n-butane(trans) « n-butane(gauche) also n-pentane, n-decane 34. Smith (1981) [44] collinear exchange reaction A + BC « AB + C 35. Grimmelmann, Tully, and Helfand (1981) [59] desorption from a surfaee Xe desorption from platinum 36. Adams and Doll (1981) [82] dissociative adsorption model potential 37. Adams and Doll (198l) [83] dissociative adsorption model potential 38. Truhlar, Isaacson, Skodje, and Garrett (1982) [40] exchange reactions H + H2 « H2 + H , many others 39. Warshel (1982) [84] charge transfer reactions in solution electron and proton transfers 40. Northrup, Pear, Lee, McCammon, and Karplus (1982) [57] rearrangement of globular proteins isomerization of bovine pancreatic trypsin inhibitor 41. Su and Chesnavich (1982) [85] ion-molecule reactions ion/polar-molecule capture collisions 42. Pollak (1982) [86] finding quasi-periodic orbits H + H2 « H2 + H

43. Swamy and Hase (1982) [87] ion-molecule reactions Li+ + H2O « Li(H2O)+ also Na+, K+ 44. Warshel (1984) [88] enzymatic reactions protron transfer in lysozyme 45. Warshel (1984) [89] enzymatic reactions protron transfer in lysozyme 46. Connick and Alder (1983) [90] exchange of solvent molecules water in first coordinate sphere of metal ion 47. Adams and Doll (1984) [91] desorption from surfaces Ar and Ne from solid xenon surface 48. Tully (1985) [92] adsorption, desorption, trapping on a surface Xe on a platinum surface 49. Straub, Hsu, and Berne (1985) [93] activated barrier crossing one-dimensional system with friction 50. Straub and Berne (1985) [94] barrier crossing symmetric double-well potential 51. Russell (1985) [95] dissociation and recombination involving ions He+ + He + He « He2

+ + He 52. Davis (1985) [96] intramolecular energy transfer OCS' « OCS'' 53. Voter and Doll (1985) [52] diffusion on surfaces Rh on a rhodium surface 54. Russell (1986) [97] ion-molecule dissociation and recombination He+ + He + He « He2

+ + He 55. Bergsma, Edelsten, Gertner, Huber, Reimers, Wilson, Wu, and Hynes (1986) [65] exchange reaction in solution A + BC « AB + C in rare gas solvent 56. Warshel and Hwang (1986) [98]

electron transfer reactions in solution model D + A « D+ + A-

57. Warshel, Russell, and Sussman (1986) [99] enzymatic reactions catalytic reactions of trypsin 58. Bergsma, Reimers, Wilson, and Hynes (1986) [100] exchange reaction in solution A + BC « AB + C in rare gas solvent 59. Bhowmik and Su (1986) [101] ion-molecule interactions ion/quadrupolar-molecule capture 60. Voter (1986) [53] diffusion of clusters on surfaces Rh clusters on a rhodium surface 61. Lim and Tully (1986) [102] laser-induced desorption desorption from a solid surface 62. Vertenstein and Ronis (1986) [103] membrane transport diffusion of Na+, Li+, Rb+ in a model membrane system 63. Hwang and Warshel (1987) [104] reaction in solution electron transfer for two benzene molecules 64. Bergsma, Gertner, Wilson, and Hynes (1987) [62]

reaction in solution C1- + CH3Cl « ClCH3 + Cl

-

65. Davis (1987) [86] exchange reaction H + H2

« H2 + H (phase structure) 66. Frost and Smith (1987) [45] exchange reactions A+ BC « AB + C (collinear, PODS) 67. Snider (1987) [88] dissociation and recombination A2 + M « A + A + M 68. Straub, Borkovec, and Berne (1987) [107] barrier crossing two dimensions with friction 69. Edberg, Evans, and Morriss (1987) [108] isomerization reactlons in liquids n-butane(trans) « n-butane(gauche) 70. Truhlar and Garrett (1987) [42] exchange reactions F + H2

« HF + H , O + H2 « OH + H

71. Ghosh and McCammon (1987) [58] protein rearrangements in solution isomerization of bovine pancreatic trypsin inhibitor

72. Kuharski, Chandler, Montgomery, Rabii, and Singer (1988) [109] isomerization reactions in liquids cyclohexane(chair) « cydohexane(boat) 73. Hwang, Creighton, King, Whitney, and Warshel (1988) [110]

charge transfer reactions in solution X-Y « X- + Y+ in solution

74. Hwang, King, Creighton, and Warshel (1988) [111]

SN2 reactions in solution X- + CH3Y « CH3X + Y

-

75. Harris, Holloway, Rahman, and Yang (1988) [112] associative desorption of atoms H2 desorption from copper 76. Kottalam and Case (1988) [66] enzyme-substrate interactions ligand escape from the heme pocket of myoglobin 77. Warshel, Sussman, and Hwang (1987) [104] binding in genetically modified enzyme enzymes anions with trypsin and subtilisin 78. Chandler and Kuharski (1988) [114] isomerization, electron transfer cyclohexane(chair) « cyclobexane(boat) Fe++ / Fe+++ electron transfer 79. Gertner, Wilson, and Hynes (1989) [63]

exchange reaction in solution C1- + CH3Cl « ClCH3 + C1

-

80. Ciccotti, Ferrario, Hynes, and Kapral (1989) [115]

ion pair reactions in solution A+ + B- « AB

81. Cohen and Voter (1989) [116] diffusion on surfaces self-diffusion on Lennard-Jones surface 82. Voter, Doll, and Cohen (1989) [117] diffusion on solids surface and bulk diffusion of point defects 83. Voter (1989) [l18] diffusion on solids general 84. Russell and Shyu (1989) [119] dissociation and recombination of ions and molecules He+ + He + He « He2

+ + He 85. Zichi, Ciccotti, Hynes, and Ferrrario (1989) [120] electron transfer reactions in solution model of electron transfer in a polar solvent

86. Dumont (l989) [121] isomerization reactions chaotic Siamese stadium billiard 87. L'Heureux and Kapral (1989) [122] model systems noise-induced transitions in a bistable svstem 88. Warshel, Chu, and Parson (1989} [123] biological electron transfer transfer steps in photosynthetic reaction centers 89. Agrawal, Thompson, and Raff (1989) [124] diffusion on surfaces Si diffusion on silicon 90. Li and Wilson (1990) (125] reactions in solution A + BC « AB + C in argon solvent 91. Ciccotti, Ferrrario, Hynes and Kapral (1990) [126]

ion pair interconversion in solution R+|X- « R+||X

-

92. Zhang, Haug, and Metiu (1990) [127] diffusion on surfaces H diffusion on nickel 93. Benjamin, Gertner, Tang, and Wilson (1990) [128] exchange reactions in solution Cl + Cl2 « Cl2 + Cl 94. Skodje and Davis (1990) [129] dynamics of short-lived species model for unimolecular decay 95. Zhang and Metiu (1990) [130] diffusion on surfaces atom diffusion on copper surface 96. Haug, Wahnstrom, and Metiu (1990) (131] diffusion on surfaces diffusion of H on copper 97. Brown and Clarke (1990) [132] isomerization in liquids n-butane(trans) « n-butane(gauche) 98. Glinsky and O’Neil (1991) [133] isomerization in liquids n-butane(trans) « n-butane(gauche) 99. Tucker, Thompson, Berne, and Pollak (1991) [134] barrier crossing model barrier crossing for Langevin dynamics 100. Lazaridis, Tobias, Brooks, and Paulaitis (1991) [135] conformationaJ transitions in biological macromolecules transitions of alanine dipeptide

101. Keirstead, Wilson, and Hynes (1991) [136]

reactions in solution t-BuCl « t-Bu+ + C1- in water

102. Charutz and Levine (1991) [137] reactions in solution Cl + Cl2 « Cl2 + Cl in liquid argon 103. Tully (1991) [138] reactions at surfaces trapping of Ar on platinum 104. Benjamin, Lee, Li, Liu, and Wilson (1991) [139] reactions in solution A + BC « AB + C 105. Nagaoka, Okuno, and Yamabe (1991) [140] reactions in solution proton transfers in formamidine-water system 106. Gertner, Whitnell, Wilson, and Hynes (1991) [64]

exchange reaction in solution C1-

+ CH3Cl « ClCH3 + Cl- in water

107. Rabani, Charutz, and Levine (1991) [141] ion-molecule reactions double-minimum potential model 108. Jansen (1991) [142] desorption from surfaces Xe desorption from palladium 109. Benjamin (1991) [143] reactions at the liquid-vapor interface model isomerization, diatom in double well 110. Jansen (1992) [144] desorption from surfaces Xe desorption from platinum and palladium 111. Marks and Thompson (1992) [145] nonadiabatic unimolecular reactions N2O predissociation 112. Jansen (1992) [146] desorption from surfaces coverage-dependent Xe desorption from platinum 113. Cho, Vande Linde, Zhu, and Hase (1992) [147]

nucleophilic substitution reactions C1- + CH3Cl « ClCH3 + Cl

- in water

114. Straus and Voth (1992) [148] activated rate processes in condensed matter reactions in model systems 115. Nagaoka, Okuno, and Yamabe (1992) [149] reactions in solution proton transfer in formamidine-water-water systems

116. Gillian and Wilson (1992) [150] reactions in gas phase vs. in solution A+ BC « AB + C 117. Straus, Llorente, and Voth (1993) [151] classical activated rate processes model reaction systems 118. Ben-Nun and Levine (1993) [152] barrier descent dynamics gas phase and liquid phase dynamics, coherent spectroscopy 119. Schenter, Messina, and Garrett (1993) [153] quantum analog of classical reaction crossing Eckart barrier 120. Hwang and Warshel (1993) [46] proton transfer in solution model system in water 121. Lazaridis and Paulaitis (1994) [l54] conformational transitions of biomolecules active site of tosyl-a-chymotrypsin 122. Ben-Nun and Levine (1994) [155] ion-molecule reactions in solution ion capture model 123. Reese, Tucker, and Schenter (1995) [156, 157] unimolecular reactions in solution model with generalized Langevin dynamics