Michael L. McKee

Personal Home Page

http://www.auburn.edu/cosam/departments/chemistry/faculty_staff/mckee/index.htm

Articles in Scholarly Journals [Incomplete List]

  1. Modeling the nitrogenase FeMo cofactor with high-spin Fe8S9X+ (X?N, C) clusters. Is the first step for N2 reduction to NH3 a concerted dihydrogen transfer?
    Journal of Computational Chemistry, vol. 28, no. 8, pp. 1342–1356, 2007
  2. Modeling hydrogen evolution from the Fe4S4 and Fe8S9X (X = N, C) clusters. Can a Fe?S high-spin cluster serve as a surrogate for the FeMo cofactor?
    Journal of Computational Chemistry, vol. 28, no. 11, pp. 1796–1808, 2007
  3. Mechanism of 5,5-Dimethylhydantoin Chlorination: Monochlorination through a Dichloro Intermediate
    Journal of Chemical Theory and Computation, vol. 3, no. 6, pp. 2282–2289, 2007
  4. Carboranes and Baskets from Reaction of B4H10 with Allene
    Inorganic Chemistry, vol. 46, no. 7, pp. 2883–2891, 2007
  5. Theoretical Study of Reaction Pathways to Borazine
    Inorganic Chemistry, vol. 46, no. 18, pp. 7633–7645, 2007
  6. Kinetic Isotope Effect and Extended pH-Dependent Studies of the Oxidation of Hydroxylamine by Hexachloroiridate(IV): ET and PCET
    Journal of Physical Chemistry B, vol. 111, no. 24, pp. 6942–6948, 2007
  7. Journal of Physical Chemistry A, vol. 110, no. 24, pp. 7621–7627, 2006
  8. Journal of Physical Chemistry A, vol. 110, no. 37, pp. 10880–10889, 2006
  9. Journal of the American Chemical Society, vol. 128, no. 18, pp. 6220–6230, 2006
  10. Journal of Chemical Theory and Computation, vol. 2, no. 3, pp. 879–884, 2006
  11. Rearrangements in icosahedral boranes and carboranes revisited
    Journal of Molecular Modeling, vol. 12, no. 5, pp. 653–664, 2006
  12. Inorganic Chemistry, vol. 44, no. 20, pp. 6975–6982, 2005
  13. The Journal of Physical Chemistry A, vol. 109, no. 16, pp. 3728–3738, 2005
  14. The Journal of Physical Chemistry A, vol. 109, no. 7, pp. 1420–1429, 2005
  15. The Journal of Physical Chemistry A, vol. 109, no. 21, pp. 4736–4743, 2005
  16. The Journal of Physical Chemistry A, vol. 109, no. 30, pp. 6659–6675, 2005
  17. The Journal of Physical Chemistry A, vol. 108, no. 37, pp. 7613–7620, 2004
  18. The Journal of Physical Chemistry A, vol. 108, no. 10, pp. 1851–1859, 2004
  19. The Journal of Organic Chemistry, vol. 69, no. 2, pp. 382–386, 2004
  20. Inorganic Chemistry, vol. 43, no. 16, pp. 5021–5033, 2004
  21. Bis(fluoroformyl)trioxide, FC(O)OOOC(O)F
    Angewandte Chemie International Edition, vol. 43, no. 21, pp. 2843–2846, 2004
  22. Generating and Dimerizing the Transient 16-Electron Phosphinidene Complex[Cp*Ir?PAr]: A Theoretical and Experimental Study
    Chemistry - A European Journal, vol. 10, no. 16, pp. 4063–4072, 2004
  23. Analytical Chemistry, vol. 75, no. 9, pp. 2131–2139, 2003
  24. Journal of the American Chemical Society, vol. 125, no. 48, pp. 14750–14759, 2003
  25. The Journal of Physical Chemistry A, vol. 107, no. 35, pp. 6819–6827, 2003
  26. The Journal of Physical Chemistry A, vol. 106, no. 29, pp. 6864–6870, 2002
  27. The Journal of Physical Chemistry A, vol. 106, no. 25, pp. 6201–6205, 2002
  28. The Journal of Physical Chemistry A, vol. 106, no. 37, pp. 8495–8497, 2002
  29. The Journal of Physical Chemistry A, vol. 106, no. 46, pp. 11254–11261, 2002
  30. Inorganic Chemistry, vol. 41, no. 5, pp. 1299–1305, 2002
  31. 9-Carboranylcarbene by indirection
    Tetrahedron Letters, vol. 43, no. 52, pp. 735–736, 2002
  32. Unusual Uranyl Tellurites Containing [Te2O6]4 Ions and Three-Dimensional Networks
    Angewandte Chemie International Edition, vol. 41, no. 18, pp. 3426–3429, 2002
  33. Inorganic Chemistry, vol. 40, no. 9, pp. 2206–2206, 2001
  34. Inorganic Chemistry, vol. 40, no. 22, pp. 5612–5619, 2001
  35. The Journal of Physical Chemistry A, vol. 105, no. 2, pp. 478–483, 2001
  36. The Journal of Physical Chemistry A, vol. 105, no. 5, pp. 913–922, 2001
  37. The Journal of Physical Chemistry A, vol. 105, no. 44, pp. 10133–10138, 2001
  38. Structural Chemistry, vol. 12, no. 3/4, pp. 305–311, 2001
  39. Ab Initio Study of the Atmospheric Oxidation of CS2
    Journal of the American Chemical Society, vol. 123, no. 10, pp. 2344–2353, 2001
  40. Journal of the American Chemical Society, vol. 123, no. 19, pp. 4591–4600, 2001
  41. A Plethora of Carbene Interconversions on the C5H4S Energy Surface: A Computational Study
    Journal of the American Chemical Society, vol. 123, no. 38, pp. 9418–9425, 2001
  42. Density Functional Study of the Retrocyclization of Norbornadiene and Norbornene Catalyzed by Fe+
    Journal of the American Chemical Society, vol. 123, no. 38, pp. 9426–9435, 2001
  43. Journal of the American Chemical Society, vol. 122, no. 15, pp. 3799–3799, 2000
  44. Journal of the American Chemical Society, vol. 122, no. 8, pp. 1725–1728, 2000
  45. Ab Initio Study of the Hypercloso Boron Hydrides BnHn and BnHn-. Exceptional Stability of Neutral B13H13
    Journal of the American Chemical Society, vol. 122, no. 19, pp. 4781–4793, 2000
  46. The Journal of Physical Chemistry B, vol. 104, no. 8, pp. 1686–1694, 2000
  47. The Journal of Physical Chemistry A, vol. 104, no. 5, pp. 962–967, 2000
  48. Gallium derivatives of tetraborane(10): can bis(digallanyl) isomers exist?
    Molecular Physics, vol. 98, no. 11, pp. 745–750, 2000
  49. The Journal of Physical Chemistry A, vol. 104, no. 30, pp. 7106–7112, 2000
  50. Theoretical study of hydrogen exchange in the reaction of FeC5H6+ with H2
    International Journal of Mass Spectrometry, vol. 201, no. 1-3, pp. 143–149, 2000
  51. Inorganic Chemistry, vol. 39, no. 19, pp. 4206–4210, 2000
  52. Isomerism in OBe3F3 + cation: anab initio study
    Russian Chemical Bulletin, vol. 48, no. 3, pp. 417–427, 1999
  53. Theoretical calculations of methylquinolinium tricyanoquinodimethanide (CH3Q–3CNQ) using a solvation model
    Chemical Physics Letters, vol. 313, no. 1-2, pp. 321–331, 1999
  54. Inorganic Chemistry, vol. 38, no. 2, pp. 321–330, 1999
  55. Journal of the American Chemical Society, vol. 121, no. 30, pp. 7150–7151, 1999
  56. Journal of the American Chemical Society, vol. 121, no. 48, pp. 11237–11238, 1999
  57. Journal of Organic Chemistry, vol. 63, no. 21, pp. 7408–7412, 1998
  58. Journal of the American Chemical Society, vol. 120, no. 16, pp. 3963–3969, 1998
  59. Journal of the American Chemical Society, vol. 120, no. 7, pp. 1538–1544, 1998
  60. Inorganic Chemistry, vol. 37, no. 19, pp. 4953–4958, 1998
  61. The Journal of Physical Chemistry A, vol. 102, no. 13, pp. 2351–2356, 1998
  62. An ab initio study of ionised cyclobutanone and cyclopentanone. Comparison of the thermodynamic and kinetic stabilities of the distonic isomers •CH2(CH2)n+C=O
    European Journal of Mass Spectrometry, vol. 4, no. 1, p. 23, 1998
  63. Kinetic and mechanistic study of the reaction of atomic chlorine with methyl bromide over an extended temperature range
    Chemical Physics, vol. 231, no. 2-3, pp. 155–169, 1998
  64. Computational study of the (CH3Zn)2B3H7 and CH3ZnBH4 dimers
    Chemical Physics Letters, vol. 280, no. 3-4, pp. 273–279, 1997
  65. The Journal of Physical Chemistry A, vol. 101, no. 30, pp. 5600–5603, 1997
  66. The Journal of Physical Chemistry A, vol. 101, no. 50, pp. 9745–9748, 1997
  67. The Journal of Physical Chemistry A, vol. 101, no. 50, pp. 9778–9782, 1997
  68. The Journal of Physical Chemistry A, vol. 101, no. 49, pp. 9382–9390, 1997
  69. Computed Properties of the CB9H10 and CB11H12 Free Radicals
    Journal of the American Chemical Society, vol. 119, no. 18, pp. 4220–4223, 1997
  70. Reaction-Path Dynamics and Theoretical Rate Constants for the CH3F + Cl ? HCl + CH2F Reaction by Direct Dynamics Method
    Journal of the American Chemical Society, vol. 119, no. 38, pp. 9033–9038, 1997
  71. Journal of Organic Chemistry, vol. 62, no. 23, pp. 7942–7949, 1997
  72. Journal of the American Chemical Society, vol. 118, no. 2, pp. 421–428, 1996
  73. Journal of the American Chemical Society, vol. 118, no. 33, pp. 7836–7842, 1996
  74. Journal of the American Chemical Society, vol. 118, no. 43, pp. 10571–10576, 1996
  75. The Journal of Physical Chemistry, vol. 100, no. 9, pp. 3473–3481, 1996
  76. The Journal of Physical Chemistry, vol. 100, no. 20, pp. 8260–8267, 1996
  77. The Journal of Physical Chemistry, vol. 100, no. 17, pp. 7014–7017, 1996
  78. Inorganic Chemistry, vol. 34, no. 4, pp. 961–977, 1995
  79. Journal of the American Chemical Society, vol. 117, no. 1, pp. 420–428, 1995
  80. Journal of the American Chemical Society, vol. 117, no. 5, pp. 1629–1637, 1995
  81. Journal of the American Chemical Society, vol. 117, no. 13, pp. 3685–3689, 1995
  82. Journal of the American Chemical Society, vol. 117, no. 30, pp. 8001–8009, 1995
  83. Journal of the American Chemical Society, vol. 117, no. 35, pp. 8967–8973, 1995
  84. Journal of Physical Chemistry, vol. 98, no. 50, pp. 13243–13248, 1994
  85. Inorganic Chemistry, vol. 33, no. 26, pp. 6213–6218, 1994
  86. Inorganic Chemistry, vol. 32, no. 9, pp. 1712–1715, 1993
  87. Inorganic Chemistry, vol. 32, no. 21, pp. 4549–4554, 1993
  88. Journal of Physical Chemistry, vol. 97, no. 42, pp. 10971–10976, 1993
  89. Journal of Physical Chemistry, vol. 97, no. 51, pp. 13608–13614, 1993
  90. Journal of the American Chemical Society, vol. 115, no. 7, pp. 2818–2824, 1993
  91. Journal of the American Chemical Society, vol. 115, no. 20, pp. 9136–9142, 1993
  92. Journal of the American Chemical Society, vol. 115, no. 21, pp. 9608–9613, 1993
  93. Journal of the American Chemical Society, vol. 115, no. 26, pp. 12510–12518, 1993
  94. Journal of the American Chemical Society, vol. 114, no. 3, pp. 879–881, 1992
  95. Journal of the American Chemical Society, vol. 114, no. 14, pp. 5856–5858, 1992
  96. Journal of Physical Chemistry, vol. 96, no. 4, pp. 1675–1679, 1992
  97. Journal of Physical Chemistry, vol. 96, no. 4, pp. 1679–1683, 1992
  98. Journal of Physical Chemistry, vol. 96, no. 4, pp. 1683–1690, 1992
  99. Journal of Physical Chemistry, vol. 96, no. 13, pp. 5380–5385, 1992
  100. Journal of Physical Chemistry, vol. 96, no. 23, pp. 9264–9268, 1992
  101. Journal of Physical Chemistry, vol. 96, no. 25, pp. 10176–10181, 1992
  102. Boriranes: Structures and Thermal Ring Openings
    Angewandte Chemie International Edition in English, vol. 31, no. 10, pp. 1384–1386, 1992
  103. Journal of Physical Chemistry, vol. 95, no. 17, pp. 6519–6525, 1991
  104. Journal of Physical Chemistry, vol. 95, no. 19, pp. 7247–7253, 1991
  105. Journal of Physical Chemistry, vol. 95, no. 23, pp. 9273–9278, 1991
  106. Journal of the American Chemical Society, vol. 113, no. 25, pp. 9448–9454, 1991
  107. Journal of Organic Chemistry, vol. 55, no. 10, pp. 3291–3295, 1990
  108. Journal of Physical Chemistry, vol. 94, no. 1, pp. 435–440, 1990
  109. Journal of Physical Chemistry, vol. 94, no. 23, pp. 8553–8557, 1990
  110. Journal of the American Chemical Society, vol. 112, no. 7, pp. 2601–2607, 1990
  111. Journal of the American Chemical Society, vol. 112, no. 9, pp. 3374–3377, 1990
  112. Journal of the American Chemical Society, vol. 112, no. 22, pp. 7957–7961, 1990
  113. Journal of the American Chemical Society, vol. 111, no. 2, pp. 519–524, 1989
  114. Journal of the American Chemical Society, vol. 111, no. 7, pp. 2497–2500, 1989
  115. Journal of the American Chemical Society, vol. 111, no. 12, pp. 4422–4429, 1989
  116. Journal of Physical Chemistry, vol. 93, no. 4, pp. 1265–1266, 1989
  117. Journal of Physical Chemistry, vol. 93, no. 9, pp. 3426–3429, 1989
  118. Journal of Physical Chemistry, vol. 93, no. 21, pp. 7365–7369, 1989
  119. Inorganic Chemistry, vol. 28, no. 1, pp. 109–111, 1989
  120. Journal of the American Chemical Society, vol. 110, no. 6, pp. 1666–1671, 1988
  121. Journal of the American Chemical Society, vol. 110, no. 12, pp. 4002–4007, 1988
  122. Journal of the American Chemical Society, vol. 110, no. 13, pp. 4208–4212, 1988
  123. Journal of the American Chemical Society, vol. 110, no. 16, pp. 5317–5321, 1988
  124. Journal of the American Chemical Society, vol. 109, no. 2, pp. 559–565, 1987
  125. Journal of the American Chemical Society, vol. 109, no. 18, pp. 5474–5477, 1987
  126. Journal of Physical Chemistry, vol. 91, no. 13, pp. 3489–3494, 1987
  127. Reaction of methylated urates with 1,1diphenyl-2-picrylhydrazyl
    Free Radical Biology and Medicine, vol. 3, no. 4, pp. 251–257, 1987
  128. Ab initio study of O, O2, and C2H4 interactions with Ag2 and Ag+2. A model for surface–adsorbate interactions
    The Journal of Chemical Physics, vol. 87, no. 5, p. 3143, 1987
  129. Inorganic Chemistry, vol. 25, no. 19, pp. 3545–3547, 1986
  130. Journal of Physical Chemistry, vol. 90, no. 11, pp. 2335–2340, 1986
  131. Journal of Physical Chemistry, vol. 90, no. 21, pp. 4908–4910, 1986
  132. Journal of the American Chemical Society, vol. 108, no. 17, pp. 5059–5064, 1986
  133. Journal of the American Chemical Society, vol. 108, no. 19, pp. 5784–5792, 1986
  134. Journal of the American Chemical Society, vol. 108, no. 19, pp. 5793–5798, 1986
  135. Journal of the American Chemical Society, vol. 108, no. 20, pp. 6296–6299, 1986
  136. Journal of the American Chemical Society, vol. 107, no. 4, pp. 859–864, 1985
  137. Journal of the American Chemical Society, vol. 107, no. 5, pp. 1320–1324, 1985
  138. Journal of the American Chemical Society, vol. 107, no. 7, pp. 1900–1904, 1985
  139. Journal of the American Chemical Society, vol. 107, no. 18, pp. 5191–5198, 1985
  140. Journal of the American Chemical Society, vol. 107, no. 21, pp. 5901–5906, 1985
  141. Journal of the American Chemical Society, vol. 107, no. 25, pp. 7284–7290, 1985
  142. Inorganic Chemistry, vol. 24, no. 14, pp. 2317–2319, 1985
  143. Journal of the American Chemical Society, vol. 106, no. 9, pp. 2712–2713, 1984
  144. A study of the CH2NO2 radical using a multiconfiguration self-consistent field approach
    The Journal of Chemical Physics, vol. 81, no. 8, p. 3580, 1984
  145. Journal of the American Chemical Society, vol. 105, no. 12, pp. 3942–3947, 1983
  146. Journal of the American Chemical Society, vol. 105, no. 21, pp. 6493–6495, 1983
  147. Journal of the American Chemical Society, vol. 103, no. 16, pp. 4673–4676, 1981
  148. Inorganic Chemistry, vol. 20, no. 12, pp. 4148–4151, 1981
  149. Inorganic Chemistry, vol. 20, no. 12, pp. 4442–4444, 1981
  150. Inorganic Chemistry, vol. 20, no. 12, pp. 4452–4453, 1981
  151. Inorganic Chemistry, vol. 19, no. 9, pp. 2662–2672, 1980
  152. Inorganic Chemistry, vol. 17, no. 6, pp. 1569–1581, 1978
  153. Journal of the American Chemical Society, vol. 100, no. 11, pp. 3607–3607, 1978
  154. Journal of the American Chemical Society, vol. 100, no. 24, pp. 7499–7505, 1978
  155. Journal of the American Chemical Society, vol. 99, no. 15, pp. 5069–5073, 1977
  156. Journal of the American Chemical Society, vol. 99, no. 16, pp. 5231–5241, 1977