669 citations · 1.2k across the 15 of their papers we have counts for
15 papers
Orbital hybridization-driven charge density wave transition in CsV3Sb5 kagome superconductor
Shulun Han, Chi Sin Tang, Linyang Li +19
Owing to its inherent non-trivial geometry, the unique structural motif of the recently discovered Kagome topological superconductor AV3Sb5 is an ideal host of diverse topologicall…
OnionNet-2: A Convolutional Neural Network Model for Predicting Protein-Ligand Binding Affinity based on Residue-Atom Contacting Shells
Zechen Wang, Liangzhen Zheng, Yang Liu +5
One key task in virtual screening is to accurately predict the binding affinity () of protein-ligand complexes. Recently, deep learning (DL) has significantly increas…
Quantitative Interpretations of Energetic Features and Key Residues at SARS Coronavirus Spike Receptor-Binding Domain and ACE2 Receptor Interface
Yanmei Yang, Yunju Zhang, Yuanyuan Qu +4
The wide spread of coronavirus disease 2019 (COVID-19) has declared a global health emergency. As one of the most important targets for antibody and drug developments, Spike RBD-AC…
Prediction of intrinsic topological superconductivity in Mn-doped GeTe monolayer from first-principles
Xiaoming Zhang, Kyung-Hwan Jin, Jiahao Mao +3
Recent discovery of topological superconductors (TSCs) has sparked enormous interest. Realization of TSC requires a delicate tuning of multiple microscopic parameters, which remain…
Tungsten Boride: a 2D Multiple Dirac Semimetal for Hydrogen Evolution Reaction
Aizhu Wang, Lei Shen, Mingwen Zhao +5
Here, we propose a two-dimensional tungsten boride (WB4) lattice, with the Gibbs free energy for the adsorption of atomic hydrogen, tending to be the ideal value of 0 eV at 3% stra…
Electronic properties of a -conjugated Cairo pentagonal lattice: Direct band gap, ultrahigh carrier mobility and slant Dirac cones
Xiaofei Shao, Xiaobiao Liu, Xinrui Zhao +3
Two-dimensional (2D) lattices composed exclusively of pentagons represent an exceptional structure of materials correlated to the famous pentagonal tiling problem in mathematics, b…
Superconducting Two-Dimensional Metal-Organic Framework
Xiaoming Zhang, Yinong Zhou, Bin Cui +2
Superconductivity is a fascinating quantum phenomenon characterized by zero electrical resistance and the Meissner effect. To date, several distinct families of superconductors (SC…
Dirac node lines in a two-dimensional bipartite square lattice
Bo Yang, Xiaoming Zhang, Mingwen Zhao
As a new type of quantum matter, Dirac node line (DNL) semimetals are currently attracting widespread interest in condensed matter physics and material science. The DNL featured by…
Gallium Bismuth Halides GaBi-X2 (X= I, Br, Cl) Monolayers with Distorted Hexagonal Framework: Novel Room-Temperature Quantum Spin Hall Insulators
Linyang Li, Ortwin Leenaerts, Xiangru Kong +3
Quantum Spin Hall (QSH) insulators with a large topologically nontrivial bulk gap are crucial for future applications of the QSH effect. Among these, group III-V monolayers and the…
Nanoporous Carbon Nitride: A High Efficient Filter for Seawater Desalination
Weifeng Li, Yanmei Yang, Hongcai Zhou +2
The low efficiency of commercially-used reverse osmosis (RO) membranes has been the main obstacle in seawater desalination application. Here, we report the auspicious performance,…
Prediction of Novel Stable 2D-Silicon with Fivefold Coordination
Zhenhai Wang, Mingwen Zhao, Xiang-Feng Zhou +6
Silicene, an analogue of graphene, was so far predicted to be the only two-dimensional silicon (2D-Si) with massless Dirac fermions. Here we predict a brand new 2D-Si Dirac semimet…
Tunable Topological States in Electron-Doped HTT-Pt
Xiaoming Zhang, Mingwen Zhao, Feng Liu
Driving existing materials to exhibit topologically nontrivial state is of both scientific and technological interests. Using first-principle calculations, we propose the first dem…
Phagraphene: A Low-energy Graphene Allotrope composed of 5-6-7 Carbon Rings with Distorted Dirac Cones
Zhenhai Wang, Xiang-Feng Zhou, Xiaoming Zhang +4
Using systematic evolutionary structure searching we propose a new carbon allotrope, phagraphene, standing for penta-hexa-hepta-graphene, because the structure is composed of 5-6-7…
Dumbbell Stanane: A large-gap quantum spin Hall insulator
Xin Chen, Linyang Li, Mingwen Zhao
Quantum spin Hall (QSH) effect is quite promising for applications in spintronics and quantum computations, but presently can only be achieved at ultralow temperature. Searching fo…
Stain-Induced Band Inversion and Topological Nontriviality in Antimonene
Mingwen Zhao
Antimonene is a novel two-dimensional (2D) semiconducting material of group V elements proposed in a recent literature [Zhang et al., Angew. Chem. Int. Ed. 54, 1-5 (2015)]. Using f…