139 citations
- Xiamen UniversityCN9 papers
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- Collaborative Innovation Center of Chemistry for Energy MaterialsCN4 papers
- Anhui UniversityCN2 papers
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- Institute of Technology of CambodiaKH2 papers
- Atlanta University CenterUS1 paper
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- Dalian Institute of Chemical PhysicsCN1 paper
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5 papers · 1 filter
TXL Fusion: A Hybrid Machine Learning Framework Integrating Chemical Heuristics and Large Language Models for Topological Materials Discovery
Arif Ullah, Rajibul Islam, Yangming Huang +4
Topological materials, including topological insulators (TIs) and topological semimetals (TSMs), offer promising platforms for quantum, spintronic, and low-dissipation electronic t…
Stabilizing Single-Atom Catalysts on Metastable Phases of Transition Metal Dichalcogenides
Lina Wang, Zhenhai Wen, Guangfu Luo
Single-atom catalysts have attracted significant attention due to their exceptional atomic utilization and high efficiency in a range of catalytic reactions. However, these systems…
Auto-resolving the atomic structure at van der Waals interfaces using a generative model
Wenqiang Huang, Yuchen Jin, Zhemin Li +12
The high-resolution visualization of atomic structures is significant for understanding the relationship between the microscopic configurations and macroscopic properties of materi…
Revealing the molecular structures of a-Al2O3(0001)-water interface by machine learning based computational vibrational spectroscopy
Xianglong Du, Weizhi Shao, Chenglong Bao +3
Solid-water interfaces are crucial to many physical and chemical processes and are extensively studied using surface-specific sum-frequency generation (SFG) spectroscopy. To establ…
High anisotropy of fully hydrogenated borophene
Zhiqiang Wang, Tie-Yu Lü, Hui-Qiong Wang +2
We have studied the mechanical properties and phonon dispersions of fully hydrogenated borophene (borophane) under strains by first principles calculations. Uniaxial tensile strain…