QZ
Qiang Zhu
cond-mat.mtrl-sciphysics.comp-phcond-mat.str-elcs.LGcond-mat.mes-hallcrystal structure predictioncs.AIhigh pressuremechanical propertiesphysics.chem-ph
On Valency
published · living versionsW_r9ppk9vz·v2 · currentpublished
Computational Design of Flexible Electrides with Non-trivial Band Topology
with Sheng-cai Zhu, Lei Wang, Jing-yu Qu, Jun-jie Wang +2
2 versions
W_5tjcy6mt·v1published
Preprints & journals
99 papers in the corpus · 2012–2026High-throughput Discovery of Magnetic Rare Earth Transition Metal Alloys2608.25270v1 · Shuo Tao, Osman Goni Ridwan, Liqin Ke et al.2026 · 0 citationsarXiv
Tackling complexity in crystal structure determination of metal organic compounds using machine learning interatomic potentials.42172071 · Wu, Hui, Zhu, Qiang, Zhou, Wei2026 · 0 citationsChemical communications (Cambridge, England). 2026;62(45):11395-11398
Water-Mediated Reconfigurable Topology and Mechanics in Porous Peptide Materials.42077425 · Athiyarath, Vignesh, Naranjo, Elma, Dave, Dhwanit et al.2026 · 3 citationsMatter. 2026;9(4)
Accelerated Inorganic Electrides Discovery by Generative Models and Hierarchical Screening2601.21077v2 · Shuo Tao, Qiang Zhu2026 · 1 citationarXiv
Crystal Generation using the Fully Differentiable Pipeline and Latent Space Optimization2601.04606v2 · Osman Goni Ridwan, Gilles Frapper, Hongfei Xue et al.2026 · 0 citationsarXiv
Atomistic understanding of self-healing of a ferroelastic crystal.41229918 · Fahim, Zarif, Commins, Patrick, Li, Liang et al.2026 · 4 citationsChemical science. 2026;17(1):335-345
Direct Deoxygenation of Phenol over Fe-Based Bimetallic Surfaces Using On-the-Fly Surrogate Models.41158639 · Onyango, Isaac, Zhu, Qiang2025 · 0 citationsThe journal of physical chemistry. C, Nanomaterials and interfaces. 2025;129(42):18968-18976
Chemical Bonding between Helium and Fluorine under Pressure.40619680 · Hou, Jingyu, Wang, Xiaojun, Zhu, Qiang et al.2025 · 9 citationsJournal of the American Chemical Society. 2025;147(37):33453-33459
AI-Assisted Rapid Crystal Structure Generation Towards a Target Local Environment2506.08224v2 · Osman Goni Ridwan, Sylvain Piti'e, Monish Soundar Raj et al.2025 · 6 citationsarXiv
GPR_calculator: An On-the-Fly Surrogate Model to Accelerate Massive Nudged Elastic Band Calculations2504.07319v2 · Isaac Onyango, Byungkyun Kang, Qiang Zhu2025 · 4 citationsComput. Phys. Commun., 2025, 316, 109781
Covalent Organic Frameworks for Water Sorption: The Importance of Framework Physical Stability10.26434/chemrxiv-2025-c7ct3 · Wei Zhao, He Li, Bui Duc Thuan et al.2025 · 13 citationsChemRxiv
SymmCD: Symmetry-Preserving Crystal Generation with Diffusion Models2502.03638v3 · Daniel Levy, Siba Smarak Panigrahi, S'ekou-Oumar Kaba et al.2025 · 7 citationsarXiv
Prediction of Cyclic O6 Molecules Stabilized by Helium under Pressure.39853964 · Hou, Jingyu, Zhu, Qiang, Weng, Xiao-Ji et al.2025 · 3 citationsAdvanced science (Weinheim, Baden-Wurttemberg, Germany). 2025;12(11):e2415517
Atomistic Modeling of Martensitic Phase Transition in Hexamethylbenzene2501.11719v1 · Zarif Fahim, Pedro A. Santos-Florez, Qiang Zhu2025 · 1 citationCrystEngComm, 2025, 27, 3922-3930
CT-PatchTST: Channel-Time Patch Time-Series Transformer for Long-Term Renewable Energy Forecasting2501.08620v4 · Kuan Lu, Menghao Huo, Yuxiao Li et al.2025 · 24 citations2025 10th International Conference on Computer and Information Processing Technology (ISCIPT), pp. 86-95
Semiconducting Electrides Derived from Sodalite: A First-Principles Study.39829536 · Liu, Chang, Mukta, Musiha Mahfuza, Kang, Byungkyun et al.2025 · 3 citationsACS omega. 2025;10(1):1635-1642
Author Correction: Breakdown of the scaling relation of anomalous Hall effect in Kondo lattice ferromagnet USbTe.39706857 · Siddiquee, Hasan, Broyles, Christopher, Kotta, Erica et al.2025 · 0 citationsNature communications. 2024;15(1):10708
PyLRO: A Python Calculator for Analyzing Long Range Structural Order2410.09586v1 · Kevin Parrish, Qingyang Hu, Qiang Zhu2024 · 1 citationJ. Appl. Phys. 137, 025101, 2025
Ferroelastic ionic organic crystals that self-heal to 95.39285159 · Al-Handawi, Marieh B, Commins, Patrick, Dalaq, Ahmed S et al.2024 · 26 citationsNature communications. 2024;15(1):8095
Revisiting Aspirin Polymorphic Stability Using a Machine Learning Potential.39220495 · Hattori, Shinnosuke, Zhu, Qiang2024 · 2 citationsACS omega. 2024;9(34):36589-36599
Automated High-throughput Organic Crystal Structure Prediction via Population-based Sampling2408.08843v2 · Qiang Zhu, Shinnosuke Hattori2024 · 8 citationsDigital Discovery, 4, 120-134, 2025
Ultra-high Performance Thermochromic Polymers via a Solid-solid Phase Transition Mechanism and Their Applications.38923003 · Soo, Xiang Yun Debbie, Zhang, Danwei, Tan, Sze Yu et al.2024 · 38 citationsAdvanced materials (Deerfield Beach, Fla.). 2024;36(36):e2405430
The development of catalysts and auxiliaries for the synthesis of covalent organic frameworks.38895859 · Zhao, Wei, Zhu, Qiang, Wu, Xiaofeng et al.2024 · 104 citationsChemical Society reviews. 2024;53(14):7531-7565
Study on Optimization Strategy for the Composition Transition Gradient in SS 316L/Inconel 625 Functionally Graded Materials.38930280 · Zhu, Qiang, Yu, Xiaoyan, Yao, Ping et al.2024 · 12 citationsMaterials (Basel, Switzerland). 2024;17(12)
Multifunctional Magnetic Oxide-MoS2 Heterostructures on Silicon.37227936 · Yang, Allen Jian, Wu, Liang, Liu, Yanran et al.2023 · 23 citationsAdvanced materials (Deerfield Beach, Fla.). 2023;35(33):e2302620
Novel Topological Motifs and Superconductivity in Li-Cs System.37212606 · Huang, Hong-Mei, Zhu, Qiang, Blatov, Vladislav A et al.2023 · 24 citationsNano letters. 2023;23(11):5012-5018
Breakdown of the scaling relation of anomalous Hall effect in Kondo lattice ferromagnet USbTe.36720874 · Siddiquee, Hasan, Broyles, Christopher, Kotta, Erica et al.2023 · 43 citationsNature communications. 2023;14(1):527
First-principles Investigation of Electrides Derived from Sodalites2301.02716v1 · Byungkyun Kang, Qiang Zhu2023 · 3 citationsJ. Phys. Chem. C, 127, 37, 18745-18754, 2023
Bending Deformation Driven by Molecular Rotation2301.00307v2 · Pedro A. Santos-Florez, Shinnosuke Hattori, Qiang Zhu2022 · 5 citationsPhys. Rev. Research 5, 033185, 2023
Size-Dependent Nucleation in Crystal Phase Transition from Machine Learning Metadynamics.36374681 · Santos-Florez, Pedro A, Yanxon, Howard, Kang, Byungkyun et al.2022 · 25 citationsPhysical review letters. 2022;129(18):185701
Symmetry Relation Database and Its Application to Ferroelectric Materials Discovery2208.10655v1 · Qiang Zhu, Byungkyun Kang, Kevin Parrish2022 · 4 citationsMRS Communication, 12, 686, 2022
Quantification of Crystal Packing Similarity from Spherical Harmonic Transform2207.12548v2 · Qiang Zhu, Weilun Tang, Shinnosuke Hattori2022 · 5 citationsCryst. Growth Des. 22, 7308-7316, 2022
Short-range order and its impacts on the BCC NbMoTaW multi-principal element alloy by the machine-learning potential2207.09010v1 · Pedro A. Santos-Florez, Shi-Cheng Dai, Yi Yao et al.2022 · 58 citationsActa Mater., 255, 119041, 2023
Analogy Powered by Prediction and Structural Invariants: Computationally Led Discovery of a Mesoporous Hydrogen-Bonded Organic Cage Crystal.35634799 · Zhu, Qiang, Johal, Jay, Widdowson, Daniel E et al.2024 · 66 citationsJournal of the American Chemical Society. 2022;144(22):9893-9901
A Pyrene-4,5,9,10-Tetraone-Based Covalent Organic Framework Delivers High Specific Capacity as a Li-Ion Positive Electrode.35588159 · Gao, Hui, Neale, Alex R, Zhu, Qiang et al.2024 · 248 citationsJournal of the American Chemical Society. 2022;144(21):9434-9442
Reconstructed covalent organic frameworks.35388196 · Zhang, Weiwei, Chen, Linjiang, Dai, Sheng et al.2022 · 619 citationsNature. 2022;604(7904):72-79
3D Cage COFs: A Dynamic Three-Dimensional Covalent Organic Framework with High-Connectivity Organic Cage Nodes.32893623 · Zhu, Qiang, Wang, Xue, Clowes, Rob et al.2020 · 342 citationsJournal of the American Chemical Society. 2020;142(39):16842-16848
Switchable Atomically Thin 2D Electrides from First-principles Prediction2009.01470v1 · Xuhui Yang, Kevin Parrish, Yan-Ling Li et al.2020 · 16 citationsPhys. Rev. B 103, 125103 (2021)
Imaging nano-defects of metal waveguides using the microwave cavity interference enhancement method.32813680 · Guo, Hao, Li, Xin, Zhu, Qiang et al.2025 · 81 citationsNanotechnology. 2020;31(45):455203
PyXtal FF: a Python Library for Automated Force Field Generation2007.13012v1 · Howard Yanxon, David Zagaceta, Binh Tang et al.2020 · 38 citationsMachine Learning: Science and Technology, 2 027001, 2021
Computation and data driven discovery of topological phononic materials2006.00705v1 · Jiangxu Li, Jiaxi Liu, Stanley A. Baronett et al.2020 · 166 citationsNature Communications, 12, 1204 (2021)
Spectral Neural Network Potentials for Binary Alloys2005.04332v2 · David Zagaceta, Howard Yanxon, Qiang Zhu2020 · 11 citationsJ. Appl. Phys 128, 045113 (2020)]
Old Story New Tell: The Graphite to Diamond Transition Revisited2003.06110v1 · Sheng-cai Zhu, Xiao-zhi Yan, Jin Liu et al.2020 · 1 citationMatter 3, 1-15, 2020
High dielectric ternary oxides from crystal structure prediction and high-throughput screening.32144269 · Qu, Jingyu, Zagaceta, David, Zhang, Weiwei et al.2020 · 60 citationsScientific data. 2020;7(1):81
PyXtal: a Python Library for Crystal Structure Generation and Symmetry Analysis1911.11123v2 · Scott Fredericks, Kevin Parrish, Dean Sayre et al.2019 · 145 citationsComputer Physics Communications, 261, 107810, 2021
A U-shaped microwave resonator for flexible mechanical sensors application.31779373 · Tang, Jun, Zhu, Qiang, Li, Changlong et al.2019 · 3 citationsThe Review of scientific instruments. 2019;90(11):114712
First-principles studies of a two-dimensional electron gas at the interface of polar/polar LaAlO3/KNbO3 superlattices.30932106 · Fang, Le, Chen, Chen, Yang, Yali et al.2019 · 12 citationsPhysical chemistry chemical physics : PCCP. 2019;21(15):8046-8053
Magnetic borophenes from evolutionary search1902.02617v1 · Meng-Hong Zhu, Xiao-Ji Weng, Guoying Gao et al.2019 · 33 citationsPhys. Rev. B 99, 205412 (2019)
Electrides with Dinitrogen Ligands.30644709 · Qu, Jingyu, Zhu, Shengcai, Zhang, Weiwei et al.2019 · 16 citationsACS applied materials & interfaces. 2019;11(5):5256-5263
Correction: The stability and unexpected chemistry of oxide clusters.30601500 · Yu, Xiaohu, Oganov, Artem R, Zhu, Qiang et al.2019 · 0 citationsPhysical chemistry chemical physics : PCCP. 2019;21(3):1623
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