Monday, March 14, 2022
11:30AM - 12:06PM
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B47.00001: ML to accelerate experimental discovery
Invited Speaker:
Joshua Schrier
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Monday, March 14, 2022
12:06PM - 12:18PM
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B47.00002: Theory and high-throughput discovery of new electride materials
Chengcheng Xiao, Arash A Mostofi, Nicholas Bristowe
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Monday, March 14, 2022
12:18PM - 12:30PM
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B47.00003: Computational discovery of extreme-gap semiconductors
Sieun Chae, Nocona Sanders, Kelsey A Mengle, John T Heron, Emmanouil Kioupakis
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Monday, March 14, 2022
12:30PM - 12:42PM
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B47.00004: Computational discovery of semiconducting high-entropy chalcogenide alloys
Zihao Deng, Logan Williams, Guangsha Shi, Emmanouil Kioupakis
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Monday, March 14, 2022
12:42PM - 12:54PM
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B47.00005: Defect-Informed Descriptor for Predicting New High-Entropy Materials
Dibyendu Dey, Liping Yu
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Monday, March 14, 2022
12:54PM - 1:06PM
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B47.00006: Predicting magnetic anisotropy energies using site-specific spin-orbit coupling energies and machine learning: Application to iron-cobalt nitrides
Timothy Liao, Weiyi Xia, Masahiro Sakurai, Kai-Ming Ho, Cai-Zhuang Wang, James R Chelikowsky
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Monday, March 14, 2022
1:06PM - 1:18PM
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B47.00007: Discovery of rare-earth-free magnetic ternary compounds using machine learning assisted adaptive genetic algorithms
Weiyi Xia, Masahiro Sakurai, Timothy Liao, Renhai Wang, Chao Zhang, Huaijun Sun, Balamurugan Balasubramanian, David J Sellmyer, Kai-Ming Ho, James R Chelikowsky, Cai-Zhuang Wang
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Monday, March 14, 2022
1:18PM - 1:30PM
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B47.00008: Line-graph-lattice crystal structures of stoichiometric materials
Christie S Chiu, Annette N Carroll, Nicolas Regnault, Andrew A Houck
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Monday, March 14, 2022
1:30PM - 1:42PM
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B47.00009: High-throughput Discovery of a Promising Thermoelectric Heteroanionic Materials Family
Jiahong Shen, Craig C Laing, Christopher M Wolverton
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Monday, March 14, 2022
1:42PM - 1:54PM
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B47.00010: Density Functional Theory for Determining Adsorptive Strength of Highly Porous Crystalline Materials
Daniel Mottern
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Monday, March 14, 2022
1:54PM - 2:06PM
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B47.00011: High throughput computational design of novel nitride perovskites
Viet-Anh Ha, Hyungjun Lee, Feliciano Giustino
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Monday, March 14, 2022
2:06PM - 2:18PM
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B47.00012: Screening Fluoride Perovskites for use in Piezoelectrics using High-throughput Calculations.
Gabriel R Persson, Rickard Armiento, Boris Kozinsky, Marco Fornari, Björn Alling
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