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	Random nonequilibrium Green's function method for large-scale quantum transport simulation 期刊论文 PHYSICAL REVIEW B, 2024, 卷号: 110, 期号: 15 作者: Zhang, Qingyun; Tang, Mingfa; Wang, Lei; Xia, Ke; Ke, Youqi Adobe PDF(7040Kb) \| 收藏 \| 浏览/下载：302/4 \| 提交时间：2024/11/08 Green's function Hamiltonians Higher order statistics Probability density function Quantum computers Quantum confinement Quantum entanglement Quantum optics Random processes Resonant tunneling Solitons Statistics Stochastic systems Density-functional-theory Eigen modes Electron transmission First principles Large-scales Non-equilibrium Green functions method Orbitals Quantum transport properties Quantum transport simulations Superposition state
	First-principles-based microkinetic modeling of methanol steam reforming over Cu(111) and Cu(211): structure sensitive activity and selectivity 期刊论文 DALTON TRANSACTIONS, 2024, 卷号: 53, 期号: 42, 页码: 17190-17199 作者: Zhang, Xinyi; Yang, Bo Adobe PDF(2058Kb) \| 收藏 \| 浏览/下载：240/6 \| 提交时间：2024/10/14 Dehydrogenation Carbon emissions Cu(1 1 1) Density-functional theory calculations Energy emissions First principles Hydrogen Energy Methanol-steam reforming Microkinetic modeling Reaction mechanism Structure-sensitive
	Hidden Charge Order and Multiple Electronic Instabilities in EuTe₄ 期刊论文 NANO LETTERS, 2024, 卷号: 24, 期号: 25, 页码: 7681-7687 作者: Xiao, Kebin; Dong, Wen-Han; Wang, Xintong; Yu, Jiawei; Fu, Daran Adobe PDF(6133Kb) \| 收藏 \| 浏览/下载：140/1 \| 提交时间：2024/07/02 charge order electronic instability scanningtunneling microscopy first-principles calculation
	Improving Safety in Mixed Traffic: A Learning-based Model Predictive Control for Autonomous and Human-Driven Vehicle Platooning 期刊论文 KNOWLEDGE-BASED SYSTEMS, 2024, 卷号: 293, 期号: 111673 作者: Jie Wang; Zhihao Jiang; Yash Vardhan Pant Adobe PDF(3290Kb) \| 收藏 \| 浏览/下载：350/1 \| 提交时间：2024/03/26 Autonomous vehicles Gaussian distribution Gaussian noise (electronic) Learning systems Mean square error Predictive control systems Uncertainty analysis Autonomous Vehicles Control strategies First-principles modeling Gaussian Processes Human-driven vehicle Learning Based Models Mixed traffic Mixed-vehicle platooning Model-predictive control Public roads
	Superconducting Ternary Hydridies in Ca-U-H under High Pressure 预印本 2023 作者: Wu, Juefei; Zhu, Bangshuai; Ding, Chi; Pei, Cuiying; Wang, Qi Adobe PDF(2665Kb) \| 收藏 \| 浏览/下载：150/0 \| 提交时间：2024/06/03 ternary hydrides high pressure superconductivity structure predictions first-principles calculations
	Leveraging Interlayer Interaction in M-N-C Catalysts for Enhanced Activity in Oxygen Reduction Reactions 期刊论文 JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 2023, 卷号: 14, 期号: 44, 页码: 9900-9908 作者: Han, Yulan; Ye, Ke; Huang, Yang; Wu, Ziye; Hu, P. Adobe PDF(3546Kb) \| 收藏 \| 浏览/下载：224/0 \| 提交时间：2023/12/22 Binding energy Catalyst activity Electrolytic reduction Free energy Fuel cells Oxygen Bi-layer Carbon catalysts Carbon material Computational analysis Dispersed metals First-principles investigations Interlayer interactions Nitrogen-carbon Oxygen reduction reaction ]+ catalyst
	Fully relativistic first-principles quantum transport simulation of noncollinear spin transfer and spin Hall current 期刊论文 PHYSICAL REVIEW B, 2023, 卷号: 107, 期号: 19 作者: Chen, Zhiyi; Zhang, Qingyun; Yuan, Zhe; Liu, Jianpeng; Xia, Ke Adobe PDF(1983Kb) \| 收藏 \| 浏览/下载：454/1 \| 提交时间：2023/06/30 Band structure Cobalt alloys Copper alloys Gold alloys Iron alloys Palladium alloys Platinum alloys Quantum chemistry Silver alloys Spin Hall effect Exact muffin-tin orbitals methods First principles First-principles quantum transports Non equilibrium Noncollinear Quantum transport simulations Relativistics Spin Hall currents Spin transfer Spin-spin
	Pressure-tunable magnetic topological phases in magnetic topological insulator MnSb4Te7 期刊论文 APPLIED PHYSICS LETTERS, 2023, 卷号: 122, 期号: 17 作者: Gao, Lingling; Wu, Juefei; Xi, Ming; Pei, Cuiying; Wang, Qi Adobe PDF(3531Kb) \| 收藏 \| 浏览/下载：1140/213 \| 提交时间：2023/06/02 Antimony compounds Electric insulators Electronic structure High pressure effects Manganese compounds Tellurium compounds Topological insulators Topology Anomalous hall effects Electronic.structure First principles High pressure study Magnetic orders Magnetic-phase transition Topological insulators Topological phase Transport measurements Tunables
	Exploring and Learning the Universe of Protein Allostery Using Artificial Intelligence Augmented Biophysical and Computational Approaches 期刊论文 JOURNAL OF CHEMICAL INFORMATION AND MODELING, 2023, 卷号: 63, 期号: 5, 页码: 1413-1428 作者: Agajanian, Steve; Alshahrani, Mohammed; Bai, Fang; Tao, Peng; Verkhivker, Gennady M. Adobe PDF(7617Kb) \| 收藏 \| 浏览/下载：474/1 \| 提交时间：2023/03/28 biology drug allosteric mechanisms artificial intelligence protein allostery first principles high-throughput deep mutational scanning allosteric drug design machine learning structural prediction methods SARS-CoV-2
	Stress and defects cooperatively regulate the photocatalytic performance of AlN bulk phase materials 期刊论文 INTERNATIONAL JOURNAL OF HYDROGEN ENERGY;, 2023, 卷号: 48, 期号: 39, 页码: 14707-14716 作者: Yan, Weiyin; Zhao, Guoxiang; Wang, Zirui; Yan, Yayu; Chen, Shu-Mei Adobe PDF(2221Kb) \| 收藏 \| 浏览/下载：218/0 \| 提交时间：2023/03/24 AlN Biaxial stress Co-doping First principles Water splitting

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