Book Chapters:
1. "The Reactions of Atomic Carbon with Fluorocarbons", M. Rahman, M. L. McKee, and P. B. Shevlin, book chapter in Molecular Structure and Energetics, Fluorine-Containing Molecules, Eds. J. F. Liebman, A. Greenberg and W. R. Dolbier, Jr. VCH, 1989.
2. "Computing Reaction Pathways On Molecular Potential Energy Surfaces", M. L. McKee and M. Page, book chapter in Reviews in Computational Chemistry Vol 4., Eds. K. B. Lipkowitz and D. B. Boyd, VCH, 1993.
3. "Mechanistic Patterns in Carborane Reactions", M. L. McKee, In The Borane, Carborane and Carbocation Continuum, Ed. J. Casanova, Wiley, New York, 1998.
4. "Fluxional Processes in Boranes and Carboranes", M. L. McKee, In The Encyclopedia of Computational Chemistry, Ed. P. v. R. Schleyer, Wiley, New York, 1998.
5. "Bonding in Gas Phase Sulfur Radicals", D. C. Young and M. L. McKee, in Computational Chemistry - Reviews of Current Trends, Ed. J. Leszczynski, World Scientific, Singapore, 1999.
6. "Main Group Half-Sandwich and Full Sandwich Metallocene", O. Kwon and M. L. McKee, in press and to appear in Computational Organometallic Chemistry, Ed. T. R. Cundari, 2001.
Publications:
1. "The Cope Rearrangement. MINDO/3 Studies of the Rearrangements of 1,5-Hexadiene and Bicyclo[2.2.0]hexane", M. J. S. Dewar, G. P. Ford, M. L. McKee, H. S. Rzepa and L. E. Wade, Journal of the American Chemical Society, 99, 5069 (1977).
2. "Ground States of Molecules. 41. MNDO Results for Molecules Containing Boron", M. J. S. Dewar and M. L. McKee, Journal of the American Chemical Society, 99, 5231 (1977).
3. "Semiempirical Calculations of Molecular Vibrational Frequencies; The MNDO Method", M. J. S. Dewar, G. P. Ford, M. L. McKee, H. S. Rzepa, W. Thiel and Y. Yamaguchi, Journal of Molecular Structure, 43, 135 (1978).
4 "Ground States of Molecules. 47. MNDO Studies of Boron Hydrides and Boron Hydride Anion", M. J. S. Dewar and M. L. McKee, Inorganic Chemistry, 17, 1569 (1978).
5. "Ground States of Molecules. 46. MNDO Study of Hydroboration of Alkenes and Alkynes", M. J. S. Dewar and M. L. McKee, Inorganic Chemistry, 17, 1675 (1978).
6. "Ground States of Molecules. 50. MNDO Study of Hydroboration and Boronhydride Reduction; Implications Concerning Cyclic Conjugation and Pericyclic Reactions", M. J. S. Dewar and M. L. Mckee, Journal of the American Chemical Society, 100, 7499 (1978).
7. "MNDO Parameters for Third Period Elements", M. J. S.Dewar, M. L. McKee and H. S. Rzepa, Journal of the American Chemical Society, 100, 3607 (1978).
8. "An Ultraviolet Photoelectron Spectroscopic - Molecular Orbital Study of Some Cyclopolyphosphines", A. H. Cowley, M. J. S. Dewar, M. Lattman, J. L. Mills, M. L. McKee and K. Remadna, Journal of the American Chemical Society, 100, 3349 (1978).
9. "Conformation of Ligated Tris (dimethylamino) Phosphines", A. H.Cowley, R. E. Davis, M. Lattman, M. L. McKee and K. Remadna, Journal of the American Chemical Society, 101, 5090 (1979).
10. "MNDO Study of the Carboranes", M. J. S. Dewar and M. L. McKee, Inorganic Chemistry, 19, 2662 (1980).
11. "The Structure and Reactions of 2-Coordinate Phosphorus Cations", A. H. Cowley, M. Cushner, M. Lattman, M. L. McKee, M. Szobota and J. C. Wilburn, Pure and Applied Chemistry, 52, 789 (1980).
12. "Aspects of Cyclic Conjugation", M. J. S. Dewar and M. L. McKee, Pure and Applied Chemistry, 52, 1431 (1980).
13. "MNDO Study of Vibrational Frequencies of Boron Containing Molecules", M. J. S. Dewar and M. L. McKee, Journal of Molecular Structure, 68, 105 (1980).
14. "Study of Additivity of Correlation and Polarization Effects in Relative Energies", M. L. McKee and W. N. Lipscomb, Journal of the American Chemical Society, 103, 4673 (1981).
15. "Theoretical Study of the Isomerization of Hypothetical B4H4", M. L. McKee and W. N. Lipscomb, Inorganic Chemistry, 20, 4148 (1981).
16. "Electron Correlation Effects in B4H10 Structures", M. L. McKee and W. N. Lipscomb, Inorganic Chemistry, 20, 4452 (1981).
17. "Probable Fluxional Behavior in B5H11. A Theoretical Study which Supports C1 Symmetry", M. L. McKee and W. N. Lipscomb, Inorganic Chemistry, 20, 4442 (1981).
18. "Ab Initio Study of the Transient Boron Hydrides, B3H7, B4H8, B3H9 and B4H12 and the Fluxional Anion B3H8-1", M. L. McKee and W. N. Lipscomb, Inorganic Chemistry, 21, 2846 (1982).
19. "Lewis Base Behavior of Methylated and Fluorinated Phosphines. A Photoelectron Spectroscopic Investigation," A. H. Cowley, R. A.Kemp, M. Lattman and M. L. McKee, Inorganic Chemistry, 21, 85 (1982).
20. "Ground States of Molecules. 56. MNDO Calculations for Molecules Containing Sulfur", M. J. S. Dewar and M. L. McKee, Journal of Computational Chemistry, 4, 84 (1983).
21. "Photoelectron Spectroscopic and Theoretical Study of Tris(trimethylsilyl)amine and Related Silylamines. Real and Hypothetical Planar Tertiary Amines", P. Livant, M. L. McKee and S. D. Worley, Inorganic Chemistry, 22, 895 (1983).
22. "An Experimental and ab Initio Study of the Addition of Atomic Carbon to Water", S. N. Ahmed, M. L. McKee and P. B. Shevlin, Journal of the American Chemical Society, 105, 3942 (1983).
23. "An Experimental and Theoretical Evaluation of the Mechanism of HCN Formation in the Reaction between Atomic Carbon and Ammonia", D. W. McPherson, M. L. McKee and P. B. Shevlin, Journal of the American Chemical Society, 105, 6493 (1983).
24. "A Study of the CH2NO2 Radical Using A Multiconfigurational Self-Consistent Field Approach," M. L. McKee, Technical Report U.S. Government FJSRL-TR-83-0009, Frank J. Seiler Research Laboratory, USAF Academy, Colorado Springs, CO 80840, (1983).
25. "Trapping of a Stable Complex in the Reaction between C(3P) and Trimethylamine", D. W. McPherson, M. L. McKee and P. B. Shevlin, Journal of the American Chemical Society, 106, 2712 (1984).
26. "A Study of the CH2NO2 Radical using a Multiconfiguration Self-Consistent Field Approach", M. L. McKee, Journal of Chemical Physics, 81, 3580 (1984).
27. "Ab Initio and MNDO Study of Nitromethane and the Nitromethyl Radical", M. L. McKee, Journal of the American Chemical Society, 107, 1900 (1985).
28. "Ab Initio Study of Additivity. Part II", M. L. McKee and W. N. Lipscomb, Inorganic Chemistry, 24, 762, (1985).
29. "Ab Initio Study of Additivity. Part III. Application to Transition States for Rearrangements of B5H9", M. L. McKee and W. N. Lipscomb, Inorganic Chemistry, 24, 765 (1985).
30. "The Usual Reactivity of Hydroxymethylene", S. N. Ahmed, M. L. McKee and P. B. Shevlin, Journal of the American Chemical Society, 107, 1320 (1985).
31. "MNDO and ab Initio Study of the Mechanism of Organolithium Amination by Lithium Alkoxyamines", M. L. McKee, Journal of the American Chemical Society, 107, 859 (1985).
32. "Symmetry Lowering in B3H9 and B4H12", M. L. McKee and W. N. Lipscomb, Inorganic Chemistry, 24, 2317 (1985).
33. "A Theoretical Evaluation of the Mechanism of Acetylene Formation in the Reactions of Atomic Carbon with Hydrocarbons", M. L. McKee and P. B. Shevlin, Journal of the American Chemical Society, 107, 5191 (1985).
34. "Photoelectron, Infrared and Theoretical Study of 1-Aza-5-boratricyclo[3.3.3.01,5]undecane and Related Compounds", K. J. Lee, P. D. Livant, M. L. McKee and S. D. Worley, Journal of the American Chemical Society, 107, 5901 (1985).
35. "MNDO and ab Initio Study of the Reduction of Formaldehyde by Lithium Methylamide", M. L. McKee, Journal of the American Chemical Society, 107, 7284, (1985).
36. "Isomerization in the Nitromethane and Methylnitrite Radical Cations. A Theoretical Study", M. L. McKee, Journal of Physical Chemistry, 90, 2335 (1986).
37. "The Effect of Polarization Functions and Electron Correlation on the C4H7+ Potential Energy Surface", M. L. McKee, Journal of Physical Chemistry, 90, 4908 (1986).
38. "Ab Initio Study of Rearrangements on the CH3NO2 Potential Energy Surface", M. L. McKee, Journal of the American Chemical Society, 108, 5784, (1986).
39. "MNDO Study of Atomic Sulfur Reactions with Alkanes, Alkenes, and Alkynes", M. L. McKee, Journal of the American Chemical Society, 108, 5059 (1986).
40. "The Generation of CF and an Investigation of the Products of its Reactions with Alkenes", M. Rahman, M. L. McKee and P. B. Shevlin, Journal of the American Chemical Society, 108, 6296 (1986).
41. "Concerted Dihydrogen Exchange Between Methanol and Formaldehyde. A Theoretical Study", M. L. McKee, P. B. Shevlin and H. S. Rzepa, Journal of the American Society, 108, 5793 (1986).
42. "Can the Bis(diboranyl) Structure of B4H10 be Observed?", M. L. McKee, Inorganic Chemistry, 25, 3545 (1986).
43. "A Theoretical Study of Proton Transfer in Lithium-Carbonyl and Lithium-Enolate Complexes", M. L. McKee, Journal of the American Chemical Society, 109, 559 (1987).
44. "Reaction of Methylated Urates with 1,1-Diphenyl-2-picrylhydrazl", R. C. Smith, J. Reeves, M. L. McKee and H. Daron, Free Radical Biology and Medicine, 3, 251 (1987).
45. "Calculated Properties of C60 Isomers and Fragments", M. L. McKee and W. C. Herndon, THEOCHEM, 153, 75 (1987).
46. "Ab Initio Study of the CO2 Dimer and the CO2 Ion Complexes (CO2)2+ and (CO2)3+", A. J. Illies, M. L. McKee and H. B. Schlegel, Journal of Physical Chemistry, 91, 3489 (1987).
47. "Ab Initio Study of O, O2, and C2H4 Interactions with Ag2 and Ag2+. A Model for Surface-Adsorbate Interactions", M. L. McKee, Journal of Chemical Physics, 87, 3143 (1987).
48. "An Experimental and Theoretical Evaluation of the Intramolecular Reactions of Cyclohexyne", J. Tseng, M. L. McKee and P. B. Shevlin, Journal of the American Chemical Society, 109, 5474 (1987).
49. "The Application of Molecular Orbital Calculations to Wood Chemistry. V. The Formation and Reactivity of Quinone Methide Intermediates", T. J. Elder, M. L. McKee and S. D. Worley, Holzforschung, 42, 233 (1988).
50. "Ab Initio Study of Rearrangements in C2B3H5", M. L. McKee, THEOCHEM, 168, 191 (1988).
51. "Investigation of the Thermal Ring Opening of Bicyclobutane to Butadiene. Evidence for a Nonsynchronous Process", P. B. Shevlin and M. L. McKee, Journal of the American Chemical Society, 110, 1666 (1988).
52. "Oxygen Donation by an Intermediate in the Reaction of 3CF2 with O2", M. Rahman, M. L. McKee and P. B. Shevlin, Journal of the American Chemical Society, 110, 4002 (1988).
53. "Ab Initio Study of Coupled-Cages", M. L. McKee, Journal of the American Chemical Society, 110, 4208 (1988).
54. "Ab Initio Study of the Mechanism of Rearrangements in C2B4H6 and C2B5H7", M. L. McKee, Journal of the American Chemical Society, 110, 5317 (1988).
55. "The Rhodium Carbonyl Hydride Species. A Theoretical and Experimental Investigation", M. L. McKee, C. H. Dai and S. D. Worley, Journal of Physical Chemistry, 92, 1056 (1988).
56. "The First Dissociation Constant of Uric Acid", R. C. Smith, J. Z. Gore, M. McKee and H. Hargis, Microchemical Journal, 38, 118 (1988).
57. "A Theoretical Study of Rh/CO Species", M. L. McKee and S. D. Worley, Journal of Physical Chemistry, 92, 3699 (1988).
58. "Association of Dimethylsulfide Radical Cation with Dimethylsulfide. Strength of a Two-Center Three-Electron Bond", A. J. Illies, P. D. Livant and M. L. McKee, Journal of the American Chemical Society, 110, 7980 (1988).
59. "A Theoretical Study of the Interaction of NH3 with the Boron Hydrides BH3, B3H7, B4H8 and B5H9 and the Carboranes C2B3H5 and C2B3H7", M. L. McKee, Inorganic Chemistry, 110, 4241 (1988).
60. "Theoretical Study of the Classical and Nonclassical Forms of C2B4H8", M. L. McKee, Journal of Physical Chemistry, 93, 1265 (1989).
61. "A Theoretical Investigation of the Intramolecular Reactions of Cyclopropylmethylene", P. B. Shevlin and M. L. McKee, Journal of the American Chemical Society, 111, 519 (1989).
62. "Electron Correlation Effects on the Ground State Structure and Stability of Triborane(9)", J. F. Stanton, W. N. Lipscomb, R. J. Bartlett and M. L. McKee, Inorganic Chemistry, 28, 109 (1989).
63. "Ab Initio Study of Sulfuranes", M. D. Eggers, P. D. Livant and M. L. McKee, THEOCHEM, 186, 69 (1989).
64. "An Ab Initio Study of Complexes Between Ethylene and Ozone", M. L. McKee and C. M. Rohlfing, Journal of the American Chemical Society, 111, 2497, (1989).
65. "Ab Initio Study of Bridge Hydrogen Scrambling in B5H11, B6H10 and CB5H7", M. L. McKee, Journal of Physical Chemistry, 93, 3426 (1989).
66. "Some Reactions and Properties of Molecular C2. An Experimental and Theoretical Treatment", P. S. Skell, L. M. Jackman, S. Ahmed, M. L. McKee and P. B. Shevlin, Journal of the American Chemical Society, 111, 4422 (1989).
67. "Observation of Cyanate and Isocyanate Surface Species during the Reaction of Ammonia and Carbon Monoxide over Supported Rhodium", D. K. Paul, M. L. McKee, S. D. Worley, N. W. Hoffman, D. H. Ash and J. Gautney, Journal of Physical Chemistry, 93 4598 (1989).
68. "A MCSCF Study of the Rearrangement of Nitromethane to Methyl Nitrite", M. L. McKee, Journal of Physical Chemistry, 93, 7365 (1989).
69. "The Application of Molecular Orbital Calculations to Wood Chemistry. VI. The Reaction of Anthraquinone Under Pulping Conditions", T. J. Elder, D. J. Gardner, M. L. McKee and S. D. Worley, Journal of Wood Chemistry and Technology, 9, 277 (1989).
70. "Calculated C-NO2 Bond Dissociation Energies", M. L. McKee, Chemical Physics Letters, 164, 520 (1989).
71. "Estimation of Heats of Formation of Boron Hydrides from Ab Initio Energies", M. L. McKee, Journal of Physical Chemistry, 94, 435 (1990).
72. "Ab Initio Study of (N2O)2+, (CO2)2+ and N2O+CO2. Comparison of the Two-Center Three-Electron Bond and the Ion-Dipole Complex", M. L. McKee Chemical Physics Letters, 165, 265 (1990).
73. "An Experimental and Computational Investigation of the Mechanism of the Deoxygenation of THF by Atomic Carbon", M. L. McKee, G. C. Paul and P. B. Shevlin, Journal of the American Chemical Society, 112, 3374 (1990).
74. "Ab Initio Study of the Interaction of Fe, Fe+ and HFe with H, CH, CH2, CH3 and C5H5", M. L. McKee, Journal of the American Chemical Society, 112, 2601 (1990).
75. "Experimental and Computational Evidence Indicating that Initial Carbene Conformation is Product Determining in the Reactions of Cyclopropylmethylene", J-H. Chou, M. L. McKee, J. DeFilipis, M. Squillacote and P. B. Shevlin, Journal of Organic Chemistry, 55, 3291 (1990).
76. "A Theoretical Study of H2 Elimination from B4H10, B5H11, B6H12 and BH3 Elimination from B4H10", M. L. McKee, Journal of the American Chemical Society, 112, 6753 (1990).
77. "Theoretical Study of Several Diazaalkenes and Diazaalkyl Radicals", M. L. McKee, Journal of the American Chemical Society, 112, 7957 (1990).
78. "Ab Initio Study of the (SO2)2+ Ion-Molecule Complex", M. L. McKee, Journal of Physical Chemistry, 94, 8553 (1990).
79. "Theoretical Study of the Reaction of OH with HNO", M. R. Soto, M. Page and M. L. McKee, Chemical Physics, 153, 415 (1991).
80. "Theoretical Study of the (COS)2+ Complex", M. L. McKee, Chemical Physics Letters, 179, 559 (1991).
81. "The Structures of the hypho-Compounds B5H12- and B6H14: Application of the Combined Ab initio/IGLO/NMR Method", M. Bühl, P. v. R. Schleyer and M. L. McKee, Heteroatom Chemistry, 2, 499 (1991).
82. "Theoretical Study of the Interaction of Aluminum Atoms with 1,3-Butadiene and Benzene", M. L. McKee, Journal of Physical Chemistry, 95, 7247 (1991).
83. "Ab Initio Study of Aluminum Hydrides", M. L. McKee, Journal of Physical Chemistry, 95, 6519 (1991).
84. "Ab Initio Study of GaB2H7 and GaB3H10", M. L. McKee, Chemical Physics Letters, 183, 510 (1991).
85. "Heteratom Substitution in Five and Six Vertex Closo Boranes", M. L. McKee, Journal of Physical Chemistry, 95, 9273 (1991).
86. "Computational Study of the Carboranylcarbenes, C2B3H4-CH and C2B4H5-CH", M. L. McKee, Journal of the American Chemical Society, 113, 9459 (1991).
87. "Configuration Interaction Calculations of Structure, Vibrational Frequencies, and Heats of Formation for HHNO Isomers", M. R. Soto, M. Page and M. L. McKee, Chemical Physics Letters, 187, 335 (1991).
88. "The Carbonyl Oxide-Aldehyde Complex. A New Intermediate of the Ozonolysis Reaction", D. Cremer, E. Kraka, M. L. McKee and T. P. Radhakrishnan, Chemical Physics Letters, 187, 491 (1991).
89. "Computational Evidence for a Stable Intermediate in the Rearrangement of 1,2-C2B4H6 to 1,6-C2B4H6. A Second Try with a New Twist", M. L. McKee, Journal of the American Chemical Society, 114, 879 (1992).
90. Theoretical Study of Intramolecular Two-Center Three-Electron Bonding in HS(CH2)nSH+ n=1,4", M. L. McKee, Journal of Physical Chemistry, 96, 1675 (1992).
91. "Theoretical Study of Silicon Substitution in Borane and Carborane Cages", M. L. McKee, Journal of Physical Chemistry, 96, 1679 (1992).
92. "Theoretical Study of Iron-Ligand Binding. Mechanism of Ferrocene Formation from Fe Plus Cyclopentadiene", M. L. McKee, Journal of Physical Chemistry, 96, 1683 (1992).
93. "An Ab Initio Investigation of Dihydrogen Transfer from Cis-1,2-Diazene", M. L. McKee, M. E. Squillacote and D. M. Stanbury, Journal of Physical Chemistry, 96, 3266 (1992).
94. "A Theoretical Study of the Kinetic Barriers in Dihydrogen Exchange Reactions", M. L. McKee and D. M. Stanbury, Journal of the American Chemical Society, 114, 3214 (1992).
95. "Ab Initio Study of the Formation of H2B=NH2 from NH3 and B2H6", M. L. McKee, Journal of Physical Chemistry, 96, 5380 (1992).
96. "Ab Initio Study of Rearrangement in 1-CH-1,2-C2B10H11. Evaluation of the Cage-Expansion Mechanism", M. L. McKee, Journal of the American Chemical Society, 114, 5856 (1992).
97. "Experimental and Theoretical Investigation of the Clustering Reactions of H3O+ with CO2 and N2O", S. P. Ekern, Y. Deng, K. J. Snowden, M. L. McKee and A. J. Illies, Journal of Physical Chemistry, 96, 10176 (1992).
98. "Rigorous Interpretation of Electronic Wavefunctions: I. Electronic Structures of BH3, B2H6, B3H7, and B3H9", J. Cioslowski and M. L. McKee, Journal of Physical Chemistry, 96, 9264 (1992).
99. "Borirane: Kristallstrukturen und thermische Ringöffnungen", P. Willershausen, G. Schmidt-Lukasch, C. Kybart, J. Allwohn, W. Massa, M. L. McKee, P. v. R. Schleyer and A. Berndt, Angewandte Chemie, 104, 1417 (1992); Angew. Chem. Int. Ed. Engl. 31, 1334 (1992).
100. "Computational Study of the Addition of OH Radical to S=C=S", M. L. McKee, Chemical Physics Letters, 201, 41 (1993).
101. "Ab Initio Study of GaB3H8 Structures", M. L. McKee, Chemical Physics Letters, 201, 47 (1993).
102. "Theoretical Study of the Proton Affinity of N2O", S. P. Ekern, A. J. Illies and M. L. McKee, Molecular Physics, 78, 263 (1993).
103. "Computational Study of Ring and Metal-Protonated Ferrocene", M. L. McKee Journal of the American Chemical Society, 115, 2818 (1993).
104. "A Combined NMR/IGLO/Ab Initio Study of the C2B10H13- Isomers", M. L. McKee, M. Bühl and P. v. R. Schleyer, Inorganic Chemistry, 32, 1712 (1993).
105. "Theoretical Study of the CH3SOO Radical", M. L. McKee, Chemical Physics Letters, 211, 643 (1993).
106. "Theoretical Study of the ClCS2 Adduct", M. L. McKee, Chemical Physics Letters, 209, 195 (1993).
107. "Theoretical Investigation of Four-Center Two-Electron Bonding Involving Boron Derivatives", M. L. McKee, M. Bühl, O. P. Charkin and P. v. R. Schleyer, Inorganic Chemistry, 32, 4549 (1993).
108. "Computational Study on SO4 and S2O3", M. L. McKee, Journal of the American Chemical Society, 115, 9136 (1993).
109. "Theoretical Study of the Interaction of Gallium Atoms with Methane, Ethylene, 1,3-Butadiene and Benzene", M. L. McKee, Journal of the American Chemical Society, 115, 9608 (1993).
110. "Computational Study of the Addition and Abstraction Reactions Between OH and Dimethyl Sulfide. A Difficult Case.", M. L. McKee, Journal of Physical Chemistry, 97, 10971 (1993).
111. "Catalyzed Cis/Trans Isomerization of Diazene. A Computational Study in the Gas and Aqueous Phase", M. L. McKee, Journal of Physical Chemistry, 97, 13608 (1993).
112. "Structure and Stabilities of C3H4O+• Isomers: A G2 Theoretical Study", M. L. McKee and L. Radom Organic Mass Spectrometry, 28, 1238 (1993).
113. "A Novel Mechanism for Reaction of Thiirane with Thiirane Radical Cation. An Experimental and ab initio Study", S. Ekern, A. Illies, M. L. McKee and M. Peschke, Journal of the American Chemical Society, 115, 12510 (1993).
114. "A Theoretical Study of the Interaction of Dinitrogen with Rhodium", T. H. Fang, M. L. McKee and S. D. Worley, Canadian Journal of Chemistry (special issue honoring J. A. Polyani), 72, 519 (1994).
115. "Large Reorganization Energies in Electron Transfer: The Oxidation of Hydroxylamine by Hexachloroiridate(IV)", M.-L. Hung, M. L. McKee and D. M. Stanbury, Inorganic Chemistry, 33, 5108 (1994).
116. "Ab Initio Study of Nine- and Ten-Vertex Nido and Arachno Boranes Heteroboranes", M. L. McKee, Inorganic Chemistry, 33, 6213 (1994).
117. "Singlet-Triplet Splitting in Carboranylcarbenes and Carboranylnitrenes. A Theoretical Study", M. L. McKee, Journal of Physical Chemistry, 98, 13243 (1994).
118. "Theoretical Study of the CH3SCH2OO and CH3SCH2O Radicals", M. L. McKee, Chemical Physics Letters, 231, 257 (1994).
119. "A Definitive Investigation of the Gas-Phase Two-Center Three-Electron Bonds in [H2S_SH2]+, [Me2S_SMe2]+ and [Et2S_SEt2]+: Theory and Experiment", Y. Deng, A. J. Illies, M. A. James, M. L. McKee and M. Peschke, Journal of the American Chemical Society, 117, 420 (1995).
120. "Theoretical Ab Initio Study of Neutral and Charged B3Hn (n=3-9) Species. Importance of Aromaticity in Deterimining the Structural Preferences", A. A. Korkin, M. L. McKee and P. v. R. Schleyer, Inorganic Chemistry, 34, 961 (1995).
121. "Tetrakis(µ-difluoroacetato)dimolybdenum(II): Solution Chemistry and Mass Spectrum", T. R. Webb, J. D. Pollard, G. W. Goodloe and M. L. McKee, Inorganic Chimica Acta, 229, 127 (1995).
122. "A Computational and Experimental Investigation of "Free" tert-Butylmethylene, a Carbene Stabilized by _ Bond Participation", B. M. Armstrong, M. L. McKee and P. B. Shevlin, Journal of the American Chemical Society, 117, 3685 (1995).
123. "Ab Initio Study of the N2O4 Potential Energy Surface. Computational Evidence for a New N2O4 Isomer", M. L. McKee, Journal of the American Chemical Society, 117, 1629 (1995).
124. "Theoretical Study of the Reaction of Acetylene with BH3, B2H6 and B3H7. Proposed Mechanism of Carborane Formation", M. L. McKee, Journal of the American Chemical Society, 117, 8001 (1995).
125. "1,2-Diphospha-3,4-diboretane und 1,3-Diphospha-2,4,5-triborolan: Sytheses und Struktur sowie Berechnungen zur Molekülstruktur Ùber den Einfluß von Substituenten auf die Struktur von 1,2-Diphospha-3,4-diboretan", B. Riegel, G. Heckmann, H.-D. Hausen, W. Schwarz, H. Binder, E. Fluck, St. Grundei, H. Nöth, M. Schmidt, M. L. McKee, A. Dransfeld and P. v. R. Schleyer, Z. Anorg. Allg. Chem., 621, 1111 (1995).
126. "Absolute Rate Constants in the Concerted Reduction of Olefins by Diazene", H. R. Tang, M. L. McKee and D. M. Stanbury, Journal of the American Chemical Society, 117, 8967 (1995).
127. "Kinetics and Thermochemistry of the Cl(2PJ) + C2Cl4 Association Reaction", J. M. Nicovich, S. Wang, M. L. McKee and P. H. Wine, Journal of Physical Chemistry, 100, 680 (1996).
128. "Theoretical Study of the Reaction of Acetylene with B4H8. Proposed Mechanism of Carborane Formation. Part 2.", M. L. McKee, Journal of the American Chemical Society, 118, 421 (1996).
129. "Computational Study of the Mono- and Dianions of SO2, SO3, SO4, S2O3, S2O4, S2O6, and S2O8", M. L. McKee, Journal of Physical Chemistry, 100, 3473 (1996); Correction: 100, 16444 (1996).
130. "Ab Initio Study of the Eight-Vertex Closo-Heteroboranes X2B6H6, X = CH, SiH, GeH, SnH, and PbH. Is the Hexagonal Bipyramid a Viable Alternative?", E. D. Jemmis, G. Subramanian and M. L. McKee, Journal of Physical Chemistry, 100, 7014 (1996).
131. "Ab Initio Study of Diborane Hydrolysis", M. L. McKee, Journal of Physical Chemistry, 100, 8260 (1996).
132. "Fluoroformyl Hypofluorite, Peroxyhypofluorite, and Peroxide. A Density Functional-Theoretical Study", M. L. McKee and T. R. Webb, Journal of Physical Chemistry, 100, 11292 (1996).
133. "Gas-Phase Bond Strength and Atomic Connectivity Studies of the Unsymmetrical Two-Center Three-Electron Ion, [Et2S\ SMe2]+", M. A. James, M. L. McKee and A. J. Illies, Journal of the American Chemical Society, 118, 7836 (1996).
134. "A Theoretical Study of Chlorine Atom and Methyl Radical Addition to Nitrogen Bases: Why do Cl Atoms Form Two-Center Three-Electron Bonds Whereas CH3 Radicals Form Two-Center Two-Electron Bonds?", M. L. McKee, A. Nicolaides and L. Radom, Journal of the American Chemical Society, 118, 10571 (1996).
135. "Ab Initio Study of the Stability and Structural Nonrigidity of the Al2H7- Anion and LiAl2H7 and Al3F7 Molecules", O. P. Charkin, M. L. McKee and P. v. R. Schleyer, Russian Journal of Inorganic Chemistry, 41, 1973 (1996).
136. "Ab Initio Study of Stabilities, Structures, and Nonrigid Intramolecular Rearrangements of Binuclear Fluoroaluminates Al2F7- , LiAl2F7, Al3F7", O. P. Charkin, N. M. Klimenko and M. L. McKee, Russian Journal of Inorganic Chemistry, 41, 1989 (1996).
137. "Computed Properties of the CB9H10 and CB11H12 Free Radical", M. L. McKee, Journal of the American Chemical Society, 119, 4220 (1997).
138. "An ab initio Study of the Interaction of Rhodium with Dinitrogen and Carbon Monoxide", M. L. McKee and S. D. Worley, Journal of Physical Chemistry, 101, 5600 (1997).
139. "Reaction Path Dynamics and Theoretical Rate Constants for the CH3F + Cl ® HCl + CH2F Reaction by Direct Dynamics Method", E. Rosenman and M. L. McKee, Journal of the American Chemical Society, 119, 9033 (1997).
140. "Computational Study of the (CH3Zn)2B3H7 and CH3ZnBH4 Dimers", M. L. McKee, Chemical Physics Letters, 280, 273 (1997).
141. "Carbonyl Hypofluorite - A Density Functional Theoretical Study", M. L. McKee and T. R. Webb, Journal of Physical Chemistry A, 101, 9745 (1997).
142. "Computational Comparison of SN2 Substitution Reactions of CHX- and CH2X- with CH3X (X=Cl,Br). Do Open-Shell and Closed-Shell Anions React Differently?", M. L. McKee, Journal of Organic Chemistry, 62, 7942 (1997).
143. "Theoretical Study of OH and H2O Addition to SO2", W.-K. Li and M. L. McKee, Journal of Physical Chemistry A, 101, 9778 (1997)
144. "Kinetic and Mechanistic Study of the Reaction of Atomic Chlorine with Methyl Iodine over the Temperature Range 218-694 K", Y. V. Ayhens, J. M. Nicovich, M. L. McKee and P. H. Wine, Journal of Physical Chemistry A, 101, 9382 (1997).
145. "Ab Initio Study of Isomerism in LiAB Salt Molecules with 10 and 12 Valence Electrons", O. P. Charkin, M. L. McKee and P. v. R. Schleyer, Russian Journal of Inorganic Chemistry, 42, 1206 (1997).
146. "Ab Initio Study of Isomerism in LiAB Salt Molecules with 12 and 14 Valence Electrons", O. P. Charkin, M. L. McKee and P. v. R. Schleyer, Russian Journal of Inorganic Chemistry, 42, 1218 (1997).
147. "Ab Initio Study of the Isomerism Molecular Ions LiAB2+ with Ten Valence Electrons", O. P. Charkin, M. L. McKee and P. v. R. Schleyer, Russian Journal of Inorganic Chemistry, 43, 1728 (1998).
148. "Ab Initio Study of Isomerism in Molecular Ions Li2AB+ with 12 and 14 Valence Electrons", O. P. Charkin, M. L. McKee and P. v. R. Schleyer, Russian Journal of Inorganic Chemistry, 42, 1739 (1997).
149. "Ab Initio Study of Ortho-Meta Isomerism in Beryllium and Magnesium, Carbonate and Silicate Molecules", D. O. Charkin, M. L. McKee, C. J. Marsden and O. P. Charkin, Zh. Neorg. Khim. (Russian Journal of Inorganic Chemistry), 42, 1508 (1997).
150. "An Experimental and Theoretical Investigation of Ion-Molecule Reactions Involving Methyl Halide Radical Cations with Methyl Halides", L. S. Nichols, M. L. McKee and A. J. Illies, Journal of the American Chemical Society, 120, 1538 (1998).
151. "Computational Studies of Cyclobutadiene and Benzocyclobutene Fused to p- and o-Quinone", M. L. McKee, M. Balci, H. Kilic and E. Yurtsever, Journal of Physical Chemistry A, 102, 2351 (1998).
152. "A Theoretical Study of Unimolecular Reactions of Dimethylpersulfoxide (Me2SOO)", M. L. McKee, Journal of the American Chemical Society, 120, 3963 (1998).
153. "An Ab Initio Study of Ionised Cyclobutanone and Cyclopentanone. Comparison of the Thermodynamic and Kinetic Stability of the Distonic •CH2(CH2)n+C=O", M. L. McKee, P. M. Mayer and L. Radom, European Mass Spectrometry, 4, 23 (1998).
154. "Kinetic and Mechanistic Study of the Reaction of Atomic Chlorine with Methyl Bromide over an Extended Temperature Range", C. A. Piety, R. Soller, J. M. Nicovich, M. L. McKee and P. H. Wine, Chemical Physics, 231, 155 (1998).
155. "Computational Study of B4H10 Addition to Ethene. Baskets from Boranes", M. Bühl and M. L. McKee, Inorganic Chemistry, 37, 4953 (1998).
156. "An investigation of the Structure and Reactivity of tert-Butylphenylmethylene", B. M. Armstrong, M. L. McKee and P. B. Shevlin, Journal of Organic Chemistry, 63, 7408 (1998).
157. "Ab Initio Study of the Molecular Structure of Oxo- and Thio-Salts LAB3 (L = Li, Na; A = N, P, S+; B = O, S)", O. P. Charkin and M. L. McKee, Russian Journal of Inorganic Chemistry, 43, 605 (1998).
158. "Ab Initio Study of Isomerism in Li2AB2 Salt Molecules and Li2AB2+ Ions with 18 and 20 Valence Electrons", O. P. Charkin, N. M. Klimenko and M. L. McKee, Russian Journal of Inorganic Chemistry, 43, 619 (1998).
159. "Ab Initio Study of the Isomerism in LiAB2 Salt Molecules with 16 Valence Electrons", O. P. Charkin, M. L. McKee and P. v. R. Schleyer, Russian Journal of Inorganic Chemistry, 43, 226 (1998).
160. "Ab Initio Study of Isomerization in LiAB2 Salt Molecules with 18 and 20 Valence Electrons", O. P. Charkin, M. L. McKee, N. M. Klimenko and P. v. R. Schleyer, Russian Journal of Inorganic Chemistry, 43, 240 (1998).
161. "Ab Initio Study of Structure and Stability of LiAB3 Hydride and Halide Complex Molecules (L = Li, Na; A = Be, Mg, B+, Al+; B = F, Cl, H)", O. P. Charkin, M. L. McKee and P. v. R. Schleyer, Russian Journal of Inorganic Chemistry, 43, 410 (1998).
162. "Ab Initio Study of the Structure and Rearrangements of Nonrigid Salt Molecules Li2BeX4 and Li2MgX4 and Ions Li2BX4+ and Li2AlX4+ (X= H and F)", O. P. Charkin, M. L. McKee, D. O. Charkin and P. v. R. Schleyer, Russian Journal of Inorganic Chemistry, 43, 424 (1998).
163. "Ab Initio Study of Structurally Nonrigid Salt Molecules and Ion-Molecular Complexes of Li+ and Na+ with Tetrahedral Ligands", O. P. Charkin, M. L. McKee, N. M. Klimenko and P. v. R. Schleyer, Russian Journal of Inorganic Chemistry, 43, 1088 (1998).
164. "Ab Initio Study of Isomerism in Hydride and Halide LAB3 Salt Molecules and Ion-Molecular Complexes with Pyramidal Ligands Bearing 8 and 26 Valence Electrons (L=Li and Na; A=C, Si, N+, and P+; B=H, F, and Cl)", O. P. Charkin, M. L. McKee, N. M. Klimenko and P. v. R. Schleyer, Russian Journal of Inorganic Chemistry, 43, 1227 (1998).
165. "Ab Initio Study of Structurally Nonrigid LPX6 Salt Molecules and LSX6+ Ion-Molecular Complexes (L=Li, Na; X=F, H)", O. P. Charkin, M. L. McKee, N. M. Klimenko and P. v. R. Schleyer, Russian Journal of Inorganic Chemistry, 43, 1406 (1998).
166. "Ab Initio Study of the Structure of Oxo and Thio Salt Molecules and Ions LiAB3 (A=B, Al, C+, Si+; B=O, S)", D. O. Charkin, M. L. McKee and O. P. Charkin Russian Journal of Inorganic Chemistry, 44, 1707 (1999).
167. "Isomerism in OBe3F3+ cation: an ab initio study", N. M. Klimenko, E. A. Rykova, M. L. McKee and I. N. Senchenya, Russian Chemical Bulletin, 48, 417 (1999).
168. "Ab Initio Study of BnHn and Bn(NH2)n n=3-6 Species. A Comparison of Classical and Nonclassical Structures", M. L. McKee, Inorganic Chemistry, 38, 321 (1999).
169. "An Unusal Cleavage of an Energetic Carbene", G. Xu, T.-M. Chang, J. Zhou, M. L. McKee and P. B. Shevlin, Journal of the American Chemical Society, 121, 7150 (1999).
170. "Theoretical calculations of methylquinolinium tricyanoquinodimethanide (CH3Q-3CNQ) using solvation model", O. Kwon, M. L. McKee and R. M. Metzger, Chemical Physics Letters, 313, 321 (1999).
171. "An unusual Isotope Effect in the Reactions of the Napthylcarbenes", F. Zheng, M. L. McKee, and P. B. Shevlin, Journal of the American Chemical Society, 121, 11236 (1999).
172. "Interactions of Molecular Hydrogen and Alkali Halides in Argon Matrices: A Computational Model", M. L. McKee and R. L. Sweany, Journal of Physical Chemistry A, 104, 962 (2000).
173. "Theoretical Study of Tetramethyl and Tetra-t-butyl Substituted Cyclobutadiene and Tetrahedrane", M. Balci, M. L. McKee, and P. v. R. Schleyer, Journal of Physical Chemistry A, 104, 1246 (2000). Correction: 104, 6338 (2000).
174. "Calculation of Band Gaps in Polyaniline from Theoretical Studies of Oligomers", Journal of Physical Chemistry B, O. Kwon and M. L. McKee, 104, 1686 (2000).
175. "Will an s 3-Si3H3 Ligand Form Sandwich Compounds with Main Group Elements?", G. N. Srinivas, T. P. Hamilton, E. D. Jemmis, M. L. McKee and K. Lammertsma, Journal of the American Chemical Society, 122, 1725 (2000). Correction: 122, 3799 (2000).
176. "Theoretical Study of Hydrogen Exchange in the Reaction of FeC5H6+ with H2", M. L. McKee, special issue of International Journal of Mass Spectrometry, 201, 143 (2000).
177. "Ab Initio Study of the Hypercloso Boron Hydrides BnHn and BnHn-. Exceptional Stability of Neutral B13H13 ", Z.-X. Wang, M. L. McKee and P. v. R. Schleyer, Journal of the American Chemical Society, 122, 4781, (2000).
178?. "Umbrella Valent Phosphorus: A Partial Single Bond in-between the three Single Bonds of s 3-P", A. Dransfeld, M. L. McKee, M. Flock, Y. Mo and P. v. R. Schleyer, Journal of the American Chemical Society, in press.
179. "Gallium derivatives of tetraborane(10): Can bis(digallanyl) isomers exist?", V. Ramakrishna, B. J. Duke and M. L. McKee, Molecular Physics, 98, 745 (2000).
180. "Theoretical Calculations of Band Gap in the Aromatic Structures of Polythieno[3,4-b]benzene and Polythieno[3,4-b]pyrazine", O. Kwon and M. L. McKee, Journal of Physical Chemistry A, 104, 7106 (2000).
181. "Isomerization in salt molecules of lithium oxo- and thiohalide and hydride borates and aluminates LiX2MY (M=B,Al; X=F,Cl,H; Y=O,S). Ab initio study", D. O. Charkin, O. P. Charkin and M. L. McKee, Russian Journal of Inorganic Chemistry, 45, 832 (2000).
182. "Ab initio study of isomerization, structure and stability of dimer salt molecules (LiBeH3)2 and (LiBeF3)2", O. P. Charkin, N. M. Klimemko and M. L. McKee, Russian Journal of Inorganic Chemistry, 45, 842 (2000).
183. "Ab initio study of isomerization, structure and stability of dimer salt molecules (LiMgH3)2 and (LiMgF3)2", O. P. Charkin, N. M. Klimenko and M. L. McKee, Russian Journal of Inorganic Chemistry, 45, 976 (2000).
184. "Ab initio study of non-rigid salt molecules LiAB5 and ion-molecular complexes LiAB5+ with bipyramidal ligands", O. P. Charkin, N. M. Klimenko and M. L. McKee, Russian Journal of Inorganic Chemistry, 45, xxxx (2000).
185. "Ab initio stude of isomerization in salt molecules L2AB2 and ions L2AB2+ with 16 balence electrons", O. P. Charkin, N. M. Klimenko and M. L. McKee, Russian Journal of Inorganic Chemistry, 45, xxxx (2000).
186. "Ab initio study of isomerization in dimer salt molecules (LiAB)2 with 24 valence electrons (AB-=NO-,PO-,NS-,PS-)", O. P. Charkin, N. M. Klimenko and M. L. McKee, Russian Journal of Inorganic Chemistry, 45, xxxx (2000).
187. "Ab initio study of ortho-meta-isomerization in ions Li4AB3+ of nitrite and phosphite oxo- and thiosalts", D. O. Charkin, M. L. McKee and O. P. Charkin, Russian Journal of Inorganic Chemistry, 45, xxxx (2000).
188. "Ab initio study of structure, stability and vibrational spectra of fluorides and oxides of chlorine and argon", O. P. Charkin, N. M. Klimenko and M. L. McKee, Russian Journal of Inorganic Chemistry, 45, xxxx (2000).
189. "Ab Initio Study of Rearrangements on the (CH)2(BR)2, R=H, NH2 Potential Energy Surfaces", M. L. McKee, Inorganic Chemistry, 39, 4206 (2000).
190. "High Temperature Bromination Part 12:1 Bromination of 7-Oxabenzonorbornadiene: Synthesis of 2,3-Dibromo-7-oxabenzonorbornadiene", A. Altunda, A. Datan, M. M. McKee and M. Balci, Tetrahedon, 56, 6115 (2000). (Note: The third author should be M. L.; not M. M.)
191. "Theroretical Calculations of the Potential Energy Surface of NCCP Isomers", O. Kwon and M. L. McKee, Journal of Physical Chemistry A, xxx, xxxx (200x).
192. "Ab Initio Study of the Atmospheric Oxidation of CS2", M. L. McKee and P. H.. Wine, Journal of the American Chemical Society, xxx, xxxx (200x).
193. "The Coordination Chemistry of Silver(I) with the Nitrogen Bridged Ligands, (C6H5)2PN(H)P(C6H5)2 and (C6H5)2PN(CH3)P(C6H5)2: An Investigation of the Thorpe-Ingold Effect", E. J. Sekabunga, M. L. McKee, T. R. Webb and W. E. Hill, submitted.
194. "High Temperature Bromination XIII:1 Bromination of Dimethyl 7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate", N. imek, C. Ar¹c¹, M. L. McKee, D. Ûlkü and M. Balc¹, Structural Chemistry, in press.
195. "Ab initio calculations of equilibrium geometry and electronic structure of hydrocortisone and its F and Cl derivates", I. V. Rogachevsky, M. L. McKee, B. V. Krylov and B. F. Shchegolev, submitted.
196. "An application of quantum chemical methods along with the method of local potential fix for trhe elucidation of probable action mechanism for pirazins and defensins", A. D. Nozdrachev, B. F. Shchegolev and M., McKee, Russian Physiologoical Journal xx, xxxx (2001).
197. "Density Functional Calculations of Methyllithium, t-Butyllithium, and Phenyllithium Oligomers: Effect of Hyperconjugation on Conformation", O. Kwon, F. Sevin and M. L. McKee, Journal of Physical Chemistry A, xxx , xxxx (2000).
198. "Reactions of 1,3-Cyclohexadiene with Singlet Oxygen. A Theoretical Study", F. Sevin and M. L. McKee, submitted.
199. "Strategies for Stabilizing Mº Si bond", B. Kiran, P. K. Sharma, E. D. Jemmis and M. L. McKee, submitted.
200. "Six-coordinate Aluminum Cations: Characterization, Catalysis, and Theory", M.-A. Munoz-Hernandez, M. L. McKee, T. Keizer, B. Yearwood and D. A. Atwood, submitted.