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L21.00001: Devlopment of a Machine-Learned Density Functional Tight Binding for TiH2 Bulk and Surface Chemistry
Nir Goldman
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L21.00002: Molecular Dynamics Modeling of Plasma Material Interactions using Machine Learned Interatomic Potentials
Mary Alice Cusentino, Mitchell Wood, Aidan Thompson
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L21.00003: Machine learning modeling of the Curie temperature for ferromagnetic intermetallics
Hongbin Zhang, Teng Long, Nuno Fortunato, Yixuan Zhang, Oliver Gutfleisch
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L21.00004: Comparison of Classical Molecular Dynamics and Ab initio Molecular Dynamics with Different Equilibration Methods for Modeling Solvent - Lithium Salt Systems in Lithium Air Batteries
Emily Crabb, Arthur France-Lanord, Graham Michael Leverick, Ryan Stephens, Yang Shao-Horn, Jeffrey C Grossman
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L21.00005: Benchmarking SCAN functional for two-dimensional crystal structures
Gracie Chaney, Daniel Wines, Jaron Kropp, Fatih Ersan, Can Ataca
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L21.00006: Theoretical study on the electric-double layer formed at interlayer of transition-metal-carbide MXene by quantum-classical hybrid interface simulation
Yasunobu Ando, Masashi Okubo, Minoru Otani, Atsuo Yamada
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L21.00007: First-principles analysis of band offsets, phase stability, and alkali incorporation in (Ag,Cu)(In,Ga)Se2 solar cells
Kostiantyn Sopiha, Jes Larsen, Jan Keller, Marika Edoff, Charlotte Platzer-Björkman, Clas Persson, Jonathan Scragg
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L21.00008: Accelerated Discovery of Efficient Solar Cell Materials Using Quantum and Machine-Learning Methods
Francesca Tavazza, Kamal Choudhary
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L21.00009: Electrical property dominated promising half-Heusler thermoelectrics through high-throughput material computations
Shuping Guo, Tiantian Jia, Shashwat Anand, Yongsheng Zhang, Jeff Snyder
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L21.00010: Computational Discovery of an Enormous Class of Stable Quaternary Chalcogenides with Very Low Lattice Thermal Conductivity
Koushik Pal, Christopher Mark Wolverton
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L21.00011: Electron-phonon scattering effects on the transport properties of ZrS2 from first-principles
Hitoshi Mori, Masayuki Ochi, Kazuhiko Kuroki
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L21.00012: Li and Na migration in Guest-free, type I clathrates evaluated via ab initio methods
Xihong Peng, Andrew Dopilka, Candace Chan
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L21.00013: Effect of Bulk Diffusivities of Co-solvents on the Microscopic Dynamics of an Ionic Liquid
Naresh C Osti, Ray Matsumoto, Matthew Thompson, Peter Thomas Cummings, Madhusudan Tyagi, Eugene Mamontov
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L21.00014: Properties of V2O5 polymorphs from first principles
Sakthi Kasthurirengan, Hartwin Peelaers
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L21.00015: Computational Design and Study of Small D-A Type Organic Molecule with Ambipolar Characteristics and Rich Linear and Non-Linear Optical Properties
Dwaipayan Chakraborty, Priya Johari
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