TGQR 2010Q4 Report.pdf - Teragridforum.org

226. Hong, Y. J.; Tantillo, D. J. J. Am. Chem. Soc. 2010, 132, 5375-5386: "Formation of Beyerene, Kaurene,
Trachylobane and Atiserene Diterpenes by Rearrangements that Avoid Secondary Carbocations"
227. Tantillo, D. J. Chem. Soc. Rev. 2010, 39, 2847-2854: "The Carbocation Continuum in Terpene
Biosynthesis - Where are the Secondary Cations" invited tutorial review.
228. Siebert, M. R.; Tantillo, D. J. J. Phys. Org. Chem. 2010, in press: "Fundamental Properties of N-
Alkenylaziridines - Implications for the Design of New Reactions and Organocatalysts"
229. Hong, Y. J.; Tantillo, D. J. Chem. Sci. 2010, in press: "A Tangled Web - Interconnecting Pathways to
Amorphadiene and the Amorphene Sesquiterpenes"
230. Gutierrez, O.; Tantillo, D. J. Organometallics 2010, 29, 3541-3545: "Transition Metal Intervention for a
Classic Reaction - Assessing the Feasibility of Ni(0)-promoted [1,3] Sigmatropic Shifts of
Bicyclo[3.2.0]hept-2-enes"
231. Hong, Y. J.; Tantillo, D. J. Org. Biomol. Chem. 2010, 8, 4589-4600: "Quantum Chemical Dissection of
The Classic Terpinyl/Pinyl/Bornyl/Camphyl Cation Conundrum - The Role of Pyrophosphate in
Manipulating Pathways to Monoterpenes"
232. Siebert, M. R.; Osbourn, J. M.; Brummond, K. M.; Tantillo, D. J. J. Am. Chem. Soc. 2010, 132, 11952-
11966: "Differentiating Mechanistic Possibilities for the Thermal, Intramolecular [2 + 2] Cycloaddition of
Allene-ynes"
233. Siebert, M. R.; Yudin, A. K.; Tantillo, D. J. Eur. J. Org. Chem. 2010, in press: "On the Mechanism of the
Rh(I)-Catalyzed Rearrangement of N-Allylaziridines to (Z)-N-Alkenylaziridines"
234. Davis, R. L.; Tantillo, D. J. Curr. Org. Chem. 2010, 14, 1561-1577: "Theoretical Studies on
Pentadienyl Cation Electrocyclizations," invited review for special issue on Molecular Simulations in
Organic Chemistry.
CHE070035
235. A Computational Analysis of the Interaction between Flavin and Thiol(ate) Groups.
236. Implications for Flavoenzyme Catalysis (Submitted to Journal of Sulfur Chemistry)
237. Olga Dmitrenko* and Colin Thorpe C.W. Muller, J.J. Newby, C.P. Liu, C.P. Rodrigo and T.S.
Zwier Duschinsky mixing between four non-totally symmetric normal coordinates in the S1-S0 vibronic
structure of (E)-phenylvinylacetylene: a quantitative analysis Phys. Chem. Chem. Phys., 2010, DOI:
10.1039/b919912h
238. W.H. James III, E.E. Baquero, S.H. Choi, S.H. Gellman and T.S. Zwier Laser spectroscopy of
conformationally constrained alpha/beta-peptides : Ac-ACPC-Phe-NHMe and Ac-Phe-ACPC-NHMe J.
Phys. Chem. A., 2010, 114, 1581-1591
239. Chirantha P. Rodrigo, Christian Muller, William H. James III, Nathan R. Pillsbury and Timothy S.
Zwier Conformational Isomerization of bis-(4-HYDROXYPHENYL) Methane in a Supersonic Jet
Expansion, Part I: Low Barrier Potential Energy Surface in the S 0 State OSU International Symposium
on Molecular Spectroscopy, 2009
240. J.J. Newby, C.W. Muller, C.P. Liu and T. S. Zwier Jet-cooled vibronic spectroscopy and asymmetric
torsional potentials of phenylcyclopentene Phys. Chem. Chem. Phys., 2009, 11, 8330-8341
241. J.J. Newby, C.P. Liu, C.W. Muller and T. S. Zwier Jet-cooled vibronic spectroscopy of potential
intermediates along the pathway to PAH: phenylcyclopenta-1,3-diene Phys. Chem. Chem. Phys., 2009,
11, 8316-8329
242. John M. Bailey, Catherine E. Check and Thomas M. Gilbert Computational Studies of Pericyclic
Reactions between Aminoalanes and Ethyne, Ethene, and Dienes. A Reactive Aminoalane That Should
Prefer [2 + 2] and [4 + 2] Cyclizations to Dimerization Organometallics, 2009, 28 (3), pp 787-794
243. J. Suarez, S.C. Farantos, S. Stamatiadis and L. Lathouwers A Method for Solving the Molecular
Schrodinger Equation in Cartesian Coordinates via Angular Momentum Projection Operators Computer
Physics Communications Volume 180, Issue 11, November 2009, Pages 2025-2033
244. Nathan R. Pillsbury, Christian W. Muller and Timothy S. Zwier Conformational Isomerization and
Collisional Cooling Dynamics of Bis(2-hydroxyphenyl)methane J. Phys. Chem. A, 2009, 113 (17), pp
5013-5021
245. Nathan R. Pillsbury and Timothy S. Zwier Conformational Isomerization of 5-Phenyl-1-pentene Probed
by SEP-Population Transfer Spectroscopy J. Phys. Chem. A, 2009, 113 (1), pp 126-134
246. R. Bach Ring Strain Energy in the Cyclooctyl System. The Effect of Strain Energy on [3 + 2]
Cycloaddition Reactions with Azides J. Am. Chem. Soc., 2009, 131 (14), pp 5233-5243
247. Sylvian Cadars, Darren H. Brouwerb and Bradley F. Chmelka Probing Local Structures of Siliceous
Zeolite Frameworks by Solid-state NMR and First-principles Calculations of 29Si-O-29Si Scalar
Couplings Phys. Chem. Chem. Phys., 2009, 11, 1825-1837
248. T.A. LeGreve, W.H. James III and T.S. Zwier Solvent effects on the conformational preferences of
serotonin: serotonin-(H 2O) n, n=1,2 J. Phys. Chem. A., 2009, 113, 399-410