Tuesday, March 22, 2011
2:30PM - 3:06PM
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L28.00001: Computational Design of Microstructures
Invited Speaker:
Long-Qing Chen
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Tuesday, March 22, 2011
3:06PM - 3:18PM
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L28.00002: Phase-field model and its numerical solution for coring and microstructure evolution studies in alloys
Patrice E. A. Turchi
, Jean-Luc Fattebert
, Milo R. Dorr
, Michael E. Wickett
, James F. Belak
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Tuesday, March 22, 2011
3:18PM - 3:30PM
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L28.00003: High Temperature Thermal Conductivity from First Principles
Christian Carbogno
, Ramamurthy Ramprasad
, Matthias Scheffler
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Tuesday, March 22, 2011
3:30PM - 3:42PM
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L28.00004: First Principles Studies of the Thermoelectric Figure of Merit of Zintl Compounds Ca$_{14}$AlSb$_{11-x}$As$_{x}$
Trinh Vo
, Paul von Allmen
, Jean-Pierre Fleurial
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Tuesday, March 22, 2011
3:42PM - 3:54PM
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L28.00005: First-principles model of absolute band shifts induced by (001) biaxial strain in group IIIA-VA semiconductors
Eugene Kadantsev
, Pawel Hawrylak
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Tuesday, March 22, 2011
3:54PM - 4:06PM
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L28.00006: Possible calcium centers for hydrogen storage applications: An accurate many-body study by AFQMC calculations with large basis sets
Wirawan Purwanto
, Henry Krakauer
, Shiwei Zhang
, Yudistira Virgus
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Tuesday, March 22, 2011
4:06PM - 4:18PM
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L28.00007: Theoretical modification of $WO_3$ for water splitting
Predrag Lazic
, Maria K. Chan
, Rickard Armiento
, Yabi Wu
, Gerbrand Ceder
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Tuesday, March 22, 2011
4:18PM - 4:30PM
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L28.00008: Ab initio investigations of complex oxides
Altynbek Murat
, Julia E. Medvedeva
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Tuesday, March 22, 2011
4:30PM - 4:42PM
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L28.00009: Tuning of Metal-Metal Bonding by Counterion Size in Hypothetical AETiO2 Compounds
Xiaodong Wen
, Roald Hoffmann
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Tuesday, March 22, 2011
4:42PM - 4:54PM
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L28.00010: Rational Band Structure Engineering of TiO$_{2}$ for Photoelectrochemical Water Splitting
Su-Huai Wei
, Wan-Jian Yin
, Yanfa Yan
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Tuesday, March 22, 2011
4:54PM - 5:06PM
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L28.00011: Structural and Electronic Properties of LaTiO$_2$N with O/N Disorder
Wei Kang
, Mark S. Hybertsen
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Tuesday, March 22, 2011
5:06PM - 5:18PM
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L28.00012: The Se effect on the oxygen reduction reaction on the Se/Ru electro-catalysts. Insight from first principles.
Sergey Stolbov
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Tuesday, March 22, 2011
5:18PM - 5:30PM
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L28.00013: First principles studies of the oxygen reduction reaction on Se-Ru nanostructures
Sebastian Zuluaga
, Sergey Stolbov
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