TGQR 2010Q4 Report.pdf - Teragridforum.org
TGQR 2010Q4 Report.pdf - Teragridforum.org
TGQR 2010Q4 Report.pdf - Teragridforum.org
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CHE090095<br />
271. Shields,* RM; Temelso, B; Archer,* KA; Morrell,* TE; Shields, GC. “Accurate Predictions of Water<br />
Cluster Formation, (H2O)n=2-10.” J. Phys. Chem. A. (2010) In Press.<br />
272. “Atmospheric Implications for Formation of Clusters of Ammonium and One to Ten Water Molecules”<br />
Thomas E. Morrell* and Ge<strong>org</strong>e C. Shields, The Journal of Physical Chemistry A, 114(12), 4266–4271.<br />
273. Temelso, B; Archer,* KA; Shields, GC. “Benchmark Quality Structures and Binding Energies of Small<br />
Water Clusters” In preparation.<br />
274. Morrell,* TE; Shields,* RM; Allodi,* MA; Wood,* EK; Kirschner, KN; Castonguay, TC; Temelso, B;<br />
Archer,* KA; Shields, GC. “The Growth of Sulfuric Acid/Water Clusters in the Atmosphere”. In<br />
preparation.<br />
275. Temelso, B; Gauthier,* A; Barnes,* AB; Shields, GC. “Multi-level Computational Study of AFP-like<br />
Peptides and Their Anti-breast Cancer Properties.” In preparation.<br />
CHE100010<br />
276. “Bonding and Isomerism in SF n-1Cl (n = 1-6): A quantum chemical study,” J. Leiding, D.E. Woon and T.<br />
H. Dunning, Jr., J. Phys. Chem. A., submitted.<br />
CHE110018<br />
277. North, M. A., Bhattacharyya, S., and Truhlar, D. G. (2010) Improved density functional description of<br />
the electrochemistry and structure-property descriptors of substituted flavins J. Phys. Chem. B (in<br />
press).<br />
CTS080032<br />
278. Hansgen, D. A.; Vlachos, D. G.; Chen, J. G. Using first principles to predict bimetallic catalysts for the<br />
ammonia decomposition reaction. Nature Chem. 2010, 2, 484-489.<br />
279. Hansgen, D. A.; Vlachos, D. G.; Chen, J. G. Correlating ammonia decomposition activity with nitrogen<br />
binding energy on Co-Pt, Ni-Pt, Fe-Pt and Cu-Pt bimetallic surfaces. Surf. Sci. In preparation.<br />
280. Chen, Y.; Vlachos, D. G. Hydrogenation of Ethylene and Dehydrogenation and Hydrogenolysis of<br />
Ethane on Pt(111) and Pt(211): A Density Functional Theory Study. J. Phys. Chem. C 2010, 114, 4973-<br />
4982.<br />
281. Salciccioli, M; Chen, Y.; Vlachos, D.G. DFT derived group additivity and linear scaling methods for<br />
prediction of oxygenate stability on metal catalysts: Adsorption of open-ring alcohol and polyol<br />
dehydrogenation intermediates on Pt based metals. J. Phys. Chem. C Accepted for publication.<br />
282. Salciccioli, M.; Chen, Y.; Vlachos, D. G. Microkinetic Modeling and Reduced Rate Expressions of<br />
Ethylene Hydrogenation and Ethane Hydrogenolysis on Platinum. Ind. Eng. Chem. Res. In Press.<br />
283. Salciccioli, M.; Chen, Y.; Vlachos, D. G. DFT studies of transition states of ethylene glycol thermal<br />
decomposition on platinum based catalysts. J. Phys. Chem. C In preparation.<br />
Earth Sciences<br />
EAR090003<br />
284. Hartzell, S., L.Ramirez-Guzman, L. Carver, and P-C Liu (2010). Short Baseline Variations in Site<br />
Response and Wave Propagation Effects and Their Structural Causes: Four Examples in and<br />
around the Santa Clara Valley, California, Bull Seismol. Soc. Am. Vol 100 5A.<br />
285. Ramirez-Guzman, L., O. Boyd, S. Hartzell, and R. Williams (2010). Large Scale Earthquake<br />
Simulations in the Central United States, SCEC Annual Meeting, Palm Springs, CA, USA,<br />
September 11–15.<br />
286. Ramirez-Guzman, L., O. Boyd, S. Hartzell, and R. Williams (2010). Large Scale Earthquake Ground