| 1 |
Early transition metal complexes containing 1,2,4-triazolato and tetrazolato ligands: Synthesis, structure, and molecular orbital studies
Yelamos C, Gust KR, Baboul AG, Heeg MJ, Schlegel HB, Winter CH
Inorganic Chemistry, 40(25), 6451, 2001 |
| 2 |
Inversion versus retention of configuration for nucleophilic substitution at vinylic carbon
Bach RD, Baboul AG, Schlegel HB
Journal of the American Chemical Society, 123(24), 5787, 2001 |
| 3 |
Gaussian-3 theory using density functional geometries and zero-point energies
Baboul AG, Curtiss LA, Redfern PC, Raghavachari K
Journal of Chemical Physics, 110(16), 7650, 1999 |
| 4 |
Lithium perchlorate ion pairing in a model of amorphous polyethylene oxide
Halley JW, Duan Y, Curtiss LA, Baboul AG
Journal of Chemical Physics, 111(7), 3302, 1999 |
| 5 |
Li+-(diglyme)(2) and LiClO4-diglyme complexes: Barriers to lithium ion migration
Baboul AG, Redfern PC, Sutjianto A, Curtiss LA
Journal of the American Chemical Society, 121(31), 7220, 1999 |
| 6 |
Structures and energetics of some potential intermediates in titanium nitride chemical vapor deposition : TiClm(NH2)(n), TiClm(NH2)(n)NH, and TiClm(NH2)(n)N. An ab initio molecular orbital study
Baboul AG, Schlegel HB
Journal of Physical Chemistry B, 102(26), 5152, 1998 |
| 7 |
Improved method for calculating projected frequencies along a reaction path
Baboul AG, Schlegel HB
Journal of Chemical Physics, 107(22), 9413, 1997 |
| 8 |
Nature of the transition structure for alkene epoxidation by peroxyformic acid, dioxirane, and dimethyldioxirane: A comparison of B3LYP density functional theory with higher computational levels
Bach RD, Glukhovtsev MN, Gonzalez C, Marquez M, Estevez CM, Baboul AG, Schlegel HB
Journal of Physical Chemistry A, 101(34), 6092, 1997 |
| 9 |
Surprising Titanium Complexes Bearing Eta(2)-Pyrazolato Ligands - Synthesis, Structure, and Molecular-Orbital Studies
Guzei IA, Baboul AG, Yap GP, Rheingold AL, Schlegel HB, Winter CH
Journal of the American Chemical Society, 119(14), 3387, 1997 |
| 10 |
Potential Surfaces for Unimolecular and Bimolecular Gas-Phase Reactions of Bhmcln Calculated at the G2 Level of Theory
Schlegel HB, Baboul AG, Harris SJ
Journal of Physical Chemistry, 100(23), 9774, 1996 |
