31 Publications (Page 1 of 2)
2013
Moving atoms and small molecules out of open containers.
McKee, Michael Leland
The journal of physical chemistry. A, vol. 117, (no. 11), pp. 2365-72, 2013/Mar/21. | Journal Article
2012
Kinetics of elementary steps in the reactions of atomic bromine with isoprene and 1,3-butadiene under atmospheric conditions.
Laine, Patrick L⋅Sohn, Yoon S⋅Nicovich, John M⋅McKee, Michael Leland and Wine, Paul H
The journal of physical chemistry. A, vol. 116, (no. 24), pp. 6341-57, 2012/Jun/21. | Journal Article
2011
Dependence of pKa on solute cavity for diprotic and triprotic acids
Lee, Tae B and McKee, Michael Leland
Physical Chemistry Chemical Physics, vol. 13, (no. 21), pp. 10258-10269, 2011. | Journal Article
2009
Mechanistic study of LiNH(2)BH(3) formation from (LiH)(4) + NH(3)BH(3) and subsequent dehydrogenation.
Lee, Tae B and McKee, Michael Leland
Inorganic chemistry, vol. 48, (no. 16), pp. 7564-75, 2009/Aug/17. | Journal Article
2008
A new mechanism for methane production from methyl-coenzyme M reductase as derived from density functional calculations.
Duin, Eduardus C and McKee, Michael Leland
The journal of physical chemistry. B, vol. 112, (no. 8), pp. 2466-82, 2008/Feb/28. | Journal Article
2007
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?
McKee, Michael Leland
Journal of computational chemistry, vol. 28, (no. 11), pp. 1796-808, 2007/Aug. | Journal Article
 
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?
McKee, Michael Leland
Journal of computational chemistry, vol. 28, (no. 8), pp. 1342-56, 2007/Jun. | Journal Article
 
Theoretical study of reaction pathways to borazine.
Nutt, W R and McKee, Michael Leland
Inorganic chemistry, vol. 46, (no. 18), pp. 7633-45, 2007/Sep/3. | Journal Article
2006
Computational study of carbon atom (3P and 1D) reaction with CH2O. Theoretical evaluation of 1B1 methylene production by C (1D).
Joo, Hyun⋅Shevlin, Philip B and McKee, Michael Leland
Journal of the American Chemical Society, vol. 128, (no. 18), pp. 6220-30, 2006/May/10. | Journal Article
 
Dissociation mechanism of a stable intermediate: perfluorohydroxylamine.
Sayin, Hasan and McKee, Michael Leland
The journal of physical chemistry. A, vol. 110, (no. 37), pp. 10880-9, 2006/Sep/21. | Journal Article
 
Kinetics, mechanism, and thermochemistry of the gas phase reaction of atomic chlorine with dimethyl sulfoxide.
Nicovich, John M⋅Parthasarathy, S⋅Pope, Francis D⋅Pegus, A T⋅McKee, Michael Leland and Wine, Paul H
The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment & general theory, vol. 110, (no. 21), pp. 6874-85, 2006/Jun/1. | Journal Article
 
Mechanism of formation of biocidal imidazolidin-4-one derivatives: an Ab initio density-functional theory study.
Akdag, Akin⋅McKee, Michael Leland and Worley, S D
The journal of physical chemistry. A, vol. 110, (no. 24), pp. 7621-7, 2006/Jun/22. | Journal Article
 
Rearrangements in icosahedral boranes and carboranes revisited.
Brown, Christopher A and McKee, Michael Leland
Journal of molecular modeling, vol. 12, (no. 5), pp. 653-64, 2006/Jul. | Journal Article
2005
An experimental and theoretical evaluation of the reactions of silver hyponitrite with phosphorus halides. In search of the elusive phosphorus-containing hyponitrites.
Joo, Hyun⋅Salam Biswas, M A⋅Hill, William E and McKee, Michael Leland
The journal of physical chemistry. A, vol. 109, (no. 7), pp. 1420-9, 2005/Feb/24. | Journal Article
 
Rates and mechanisms for the reactions of chlorine atoms with iodoethane and 2-iodopropane.
Orlando, John J⋅Piety, Charles A⋅Nicovich, John M⋅McKee, Michael Leland and Wine, Paul H
The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment & general theory, vol. 109, (no. 30), pp. 6659-75, 2005/Aug/4. | Journal Article
 
Study of Hg22+ and complexes of NpO2+ and UO22+ in solution. examples of cation-cation interactions.
McKee, Michael Leland and Swart, Marcel
Inorganic chemistry. , vol. 44, (no. 20), pp. 6975-82, 2005/Oct/3. | Journal Article
2004
Acidic aqueous decomposition of thiocyanogen.
Barnett, Jon J⋅McKee, Michael Leland and Stanbury, David M
Inorganic chemistry, vol. 43, (no. 16), pp. 5021-33, 2004/Aug/9. | Journal Article
 
A computational investigation of the reactions of methylene, chlorocarbene, and dichlorocarbene with cyclopropane.
Sevin, Fatma⋅McKee, Michael Leland and Shevlin, Philip B
The Journal of organic chemistry, vol. 69, (no. 2), pp. 382-6, 2004/Jan/23. | Journal Article
 
Bis(fluoroformyl)trioxide, FC(O)OOOC(O)F.
Pernice, Holger⋅Berkei, Michael⋅Henkel, Gerald⋅Willner, Helge⋅Argüello, Gustavo A⋅McKee, Michael Leland and Webb, Thomas R
Angewandte Chemie (International ed. in English), vol. 43, (no. 21), pp. 2843-6, 2004/May/17. | Journal Article
 
Generating and dimerizing the transient 16-electron phosphinidene complex [Cp*Ir=PAr]: a theoretical and experimental study.
Termaten, Arjan T⋅Nijbacker, Tom⋅Ehlers, Andreas W⋅Schakel, Marius⋅Lutz, Martin⋅Spek, Anthony L⋅McKee, Michael Leland and Lammertsma, Koop
Chemistry (Weinheim an der Bergstrasse, Germany), vol. 10, (no. 16), pp. 4063-72, 2004/Aug/20. | Journal Article
2003
Copper(I) chloride initiated decomposition of 7-phosphanorbornadiene. Evidence for a solvent-assisted catalytic mechanism.
Lammertsma, Koop⋅Ehlers, Andreas W and McKee, Michael Leland
Journal of the American Chemical Society, vol. 125, (no. 48), pp. 14750-9, 2003/Dec/3. | Journal Article
 
Ion-pairing ability, chemical stability, and selectivity behavior of halogenated dodecacarborane cation exchangers in neutral carrier-based ion-selective electrodes.
Peper, Shane⋅Qin, Yu⋅Almond, Philip⋅McKee, Michael Leland⋅Telting-Diaz, Martin⋅Albrecht-Schmitt, Thomas and Bakker, Eric
Analytical chemistry, vol. 75, (no. 9), pp. 2131-9, 2003/May/1. | Journal Article
2002
Density functional theory study of anionic and neutral per-substituted 12-vertex boron cage systems, B(12)X(12)(n-) (n = 2, 1, 0).
McKee, Michael Leland
Inorganic chemistry. , vol. 41, (no. 5), pp. 1299-305, 2002/Mar/11. | Journal Article
2001
Ab initio study of the atmospheric oxidation of CS2.
McKee, Michael Leland and Wine, Paul H
Journal of the American Chemical Society, vol. 123, (no. 10), pp. 2344-53, 2001/Mar/14. | Journal Article
 
A plethora of carbene interconversions on the C(5)H(4)S energy surface: a computational study.
McKee, Michael Leland⋅Shevlin, P B and Zottola, M
Journal of the American Chemical Society, vol. 123, (no. 38), pp. 9418-25, 2001/Sep/26. | Journal Article