Tuesday, March 15, 2022
11:30AM - 11:42AM
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G47.00001: 1D van der Waals Molecular Wires: Exfoliation Energies, Electronic Properties and Machine Learning Discovery
Yanbing Zhu, Daniel A Rehn, Evan Antoniuk, Gowoon Cheon, Rodrigo Freitas, Aditi Krishnapriyan, Evan J Reed
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Tuesday, March 15, 2022
11:42AM - 11:54AM
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G47.00002: Properties of the overlooked boride-carbide-nitride families of MXenes via high-throughput DFT calculations
Paul Kent, Murali Gopal Muraleedharan
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Tuesday, March 15, 2022
11:54AM - 12:06PM
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G47.00003: High-throughput Identification of Stable 2D Janus-Bulk Materials Heterostructures
Tara M Boland, Arunima K Singh
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Tuesday, March 15, 2022
12:06PM - 12:42PM
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G47.00004: Permittivity of Water Determined from Neural Network Quantum Molecular Dynamics
Invited Speaker:
Aravind Krishnamoorthy
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Tuesday, March 15, 2022
12:42PM - 12:54PM
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G47.00005: First principles study of oxidation resistance of atomically flat Cu(111) surface
Bipin Lamichhane, Su Jae Kim, Young Hoon Kim, Young-Min Kim, Se-Young Jeong, Seong-Gon Kim
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Tuesday, March 15, 2022
12:54PM - 1:06PM
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G47.00006: Structural dependence of spin-orbit-coupling induced band splitting in 2D hybrid organic inorganic perovskites.
Sampreeti Bhattacharya, Yosuke Kanai
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Tuesday, March 15, 2022
1:06PM - 1:18PM
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G47.00007: Strain and interface effects on the stability and electronic properties of SiGe/GeC lateral heterostructure
Safia A Alharbi, Kazi Jannatul Tasnim, Ming Yu
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Tuesday, March 15, 2022
1:18PM - 1:30PM
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G47.00008: First-principles study of the functionalized-MXene for Li-ion battery application
Hyeonwoo Yeo, Yong-Hoon Kim
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Tuesday, March 15, 2022
1:30PM - 1:42PM
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G47.00009: The amorphous-structure conundrum in two-dimensional materials: Monolayer amorphous carbon versus boron nitride
Yu-Tian Zhang
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Tuesday, March 15, 2022
1:42PM - 1:54PM
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G47.00010: Optical Engineering of Biphenylene and Graphene Nanoribbons
Ethan P Shapera, Christoph Heil, Philipp Braeuninger-Weimer
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Tuesday, March 15, 2022
1:54PM - 2:06PM
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G47.00011: Towards Accurate Calculations of Mechanical Properties in Monolayer Covalent-Organic Frameworks
David Bodesheim, Alexander Croy, Antonios Raptakis, Arezoo Dianat, Rafael Gutierrez, Gianaurelio Cuniberti
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Tuesday, March 15, 2022
2:06PM - 2:18PM
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G47.00012: Quantum Mechanics Enables "Freedom of Design" in Molecular Property Space
Leonardo Medrano Sandonas, Johannes Hoja, Brian G Ernst, Alvaro Vazquez-Mayagoitia, Robert A Distasio, Alexandre Tkatchenko
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Tuesday, March 15, 2022
2:18PM - 2:30PM
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G47.00013: Graphene Origami with Highly Tunable Coefficient of Thermal Expansion
Udo Schwingenschlogl, Duc Tam Ho, Harold S. Park, Sung Youb Kim
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