| 1 |
Theoretical Study of Methane Storage in Cu-24(m-BDC)(24)
McKee ML
Journal of Physical Chemistry A, 123(29), 6251, 2019 |
| 2 |
Unusual Cage Rearrangements in 10-Vertex nido-5,6-Dicarbaborane Derivatives: An Interplay between Theory and Experiment
Stibr B, Holub J, Bakardjiev M, Lane PD, McKee ML, Wann DA, Hnyk D
Inorganic Chemistry, 56(2), 852, 2017 |
| 3 |
Density Functional Study of Neutral and Charged Silver Clusters Ag-n with n=2-22. Evolution of Properties and Structure
McKee ML, Samokhvalov A
Journal of Physical Chemistry A, 121(26), 5018, 2017 |
| 4 |
A New Nitrogenase Mechanism Using a CFe8S9 Model: Does H-2 Elimination Activate the Complex to N-2 Addition to the Central Carbon Atom?
McKee ML
Journal of Physical Chemistry A, 120(5), 754, 2016 |
| 5 |
Computational Study of Reduction Potentials of Th4+ Compounds and Hydrolysis of ThO2(H2O)(n), n=1, 2, 4
Gorden AEV, McKee ML
Journal of Physical Chemistry A, 120(41), 8169, 2016 |
| 6 |
Computational Examination of the Mechanism of Alkene Epoxidation Catalyzed by Gallium(III) Complexes with N-Donor Ligands
McKee ML, Goldsmith CR
Inorganic Chemistry, 53(1), 318, 2014 |
| 7 |
Combined ab Initio Molecular Dynamics and Experimental Studies of Carbon Atom Addition to Benzene
McKee ML, Reisenauer HP, Schreiner PR
Journal of Physical Chemistry A, 118(15), 2801, 2014 |
| 8 |
Computational Study of the Initial Stage of Diborane Pyrolysis
Sun BL, McKee ML
Inorganic Chemistry, 52(10), 5962, 2013 |
| 9 |
Moving Atoms and Small Molecules out of Open Containers
McKee ML
Journal of Physical Chemistry A, 117(11), 2365, 2013 |
| 10 |
Redox Energetics of Hypercloso Boron Hydrides BnHn (n=6-13) and B12X12 (X = F, Cl, OH, and CH3)
Lee TB, McKee ML
Inorganic Chemistry, 51(7), 4205, 2012 |
