Tuesday, March 7, 2023
3:00PM - 3:36PM
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K28.00001: Machine Learning of Phase Diagrams
Invited Speaker:
Edwin García
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Tuesday, March 7, 2023
3:36PM - 3:48PM
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K28.00002: Ferroelectricity in Sodalite-like MBxC6-x Clathrate Materials
Ying Sun, Li Zhu
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Tuesday, March 7, 2023
3:48PM - 4:00PM
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K28.00003: Study on the Ferroelectric Polarization of Polar Ordered Perovskites Under Epitaxial Strain]{Study on the Ferroelectric Polarization of Polar Ordered Perovskites under Epitaxial Strain
Rishi Rao
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Tuesday, March 7, 2023
4:00PM - 4:12PM
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K28.00004: Theory-guided experimental optimization of high-efficiency ceramic capacitor
Duane D Johnson, Xiaoli Tan
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Tuesday, March 7, 2023
4:12PM - 4:24PM
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K28.00005: Temperature Dependence of Band Gap Renormalization in High-Temperature Sensor Materials via First-Principles and Experimental Corroboration
Yuhua Duan, Jongwoo Park, Yu-Ning Wu, Tarak Nandi, Benjamin Chorpening, Wissam Saidi, Jeffrey K Wuenschell
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Tuesday, March 7, 2023
4:24PM - 4:36PM
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K28.00006: Theoretical characterization of materials discovered at high-pressure: from fundamental research towards advanced applications
Igor A. Abrikosov
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Tuesday, March 7, 2023
4:36PM - 4:48PM
Author not Attending
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K28.00007: CO2 capture by hybrid ultramicroporous TIFSIX-3-Ni under humid conditions using non-equilibrium cycling
Timo Thonhauser, Saif Ullah
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Tuesday, March 7, 2023
4:48PM - 5:00PM
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K28.00008: Fully Automated Nanoscale to Atomistic Structure from Theory and Spectroscopy Experiments
Davis G Unruh, V. S. Chaitanya Kolluru, Maria K Chan
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Tuesday, March 7, 2023
5:00PM - 5:12PM
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K28.00009: Autonomous crystal structure search by crystal morphing
Junpei Oba, Seiji Kajita
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Tuesday, March 7, 2023
5:12PM - 5:24PM
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K28.00010: Li vs. Na-based Solid-State Batteries: a Multiscale Modeling methodology in link to experiments
Mahmoud ATTIA, Jean-Paul CROCOMBETTE, Said Yagoubi, Thibault Charpentier
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Tuesday, March 7, 2023
5:24PM - 5:36PM
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K28.00011: Computationally Exploring Structure-Property Relationships of Thermal Transport in Metal-Organic Frameworks
Meiirbek Islamov, Hasan Babaei, Jeffrey R Long, Alan J McGaughey, Diego A Gomez-Gualdron, Christopher E Wilmer
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Tuesday, March 7, 2023
5:36PM - 5:48PM
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K28.00012: First principles study of the electronic structure and optical properties of the metal-organic framework Zn-MFU-4l
Alex Smith, Jeffrey B Neaton
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Tuesday, March 7, 2023
5:48PM - 6:00PM
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K28.00013: Systematic Modification of Functionality Through Free Energy Surface Tailoring
Dan Mendels, Fabian Byléhn, Timothy Sirk, Juan J De Pablo
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