(106) Cui, T.; Xu, J.; Wang, X.; Liu, L.; Xiang, Y.; Zhu, H.; Li, X.; Fu, Y. Highly Reversible Transition Metal Migration in Superstructure-Free Li-Rich Oxide Boosting Voltage Stability and Redox Symmetry. Nature Communications 2024, 15 (1), 4742. pdf

(105) Yang, Y.; Guan, C.; Ouyang, R.; Zhu, H. Harvest the Polyanion Rotation in Sodium Superionic Conductors? Chemistry of Materials 2024, 36 (8), 3776–3785. pdf

(104) Huang, Y.; Chen, S.; Liu, J.; Yang, Y.; Yu, X.; Xu, X.; Jing, H.; Guo, Y.; Bo, S.-H.; Duan, H.; Zhu, H. Optimizing Lithium-Silver Alloy Phases for Enhanced Energy Density and Electrochemical Performance. Next Materials 2024, 4, 100188. pdf

(103) Wuliji, H.; Zhao, K.; Jing, H.; Ouyang, R.; Yang, Y.; Wei, T.-R.; Zhu, H.; Shi, X. Defect Chemistry for Extrinsic Doping in Ductile Semiconductor α-Ag2S. Journal of Materiomics 2024, 10.1016/j.jmat.2024.01.009. pdf

(102) Chai, D.; Zhu, Y.; Guan, C.; Zhang, T.; Tang, S.; Zhu, H.; Li, X.; Fu, Y. Achieving Stable Interphases toward Lithium Metal Batteries by a Dilute and Anion-Rich Electrolyte. Energy Storage Materials 2023, 62, 102957. pdf

(101) Guan, C.; Yang, Y.; Ouyang, R.; Jing, H.; Yan, J.; Li, G.; Duan, H.; Zhu, H. Unlocking the Chemical Space in Anti-Perovskite Conductors by Incorporating Anion Rotation Dynamics. Energy Storage Materials 2023, 62, 102936. pdf

(100) Xu, J.; Zhu, S.; Xu, Z.; Zhu, H. The Basic Physical Properties of Li2MnO3 and LiMn2O4 Cathode Materials. Computational Materials Science 2023, 229, 112426. pdf

(99) Jing, H.; Guan, C.; Yang, Y.; Zhu, H. Machine Learning-Assisted Design of AlN-Based High-Performance Piezoelectric Materials. Journal of Materials Chemistry A 2023, 11, 14840. pdf

(98) Wang, Y.; Tang, Q.; Xu, X.; Weng, P.; Ying, T.; Yang, Y.; Zeng, X.; Zhu, H. Accelerated Discovery of Magnesium Intermetallic Compounds with Sluggish Corrosion Cathodic Reactions through Active Learning and DFT Calculations. Acta Materialia 2023, 255, 119063. pdf

(97) Xu, Z.; Tian, J.; Dou, Z.; Zheng, M.; Lin, Y.; Duan, H.; Zhu, H.; Xia, Y. Computational Understandings of Cation Configuration-Dependent Redox Activity and Oxygen Dimerization in Lithium-Rich Manganese-Based Layered Cathodes. ACS Appl. Energy Mater. 2023, 6, 6006–6018. pdf

(96) Wuliji, H.; Zhao, K.; Cai, X.; Jing, H.; Wang, Y.; Huang, H.; Wei, T.-R.; Zhu, H.; Shi, X. Study of the Defect Chemistry in Ag2Q (Q = S, Se, Te) by First-Principles Calculations. Materials Today Physics 2023, 35, 101129. pdf

(95) Ouyang, R.; Xu, Z.; Zhu, H. Correlated Factors for Li-Ion Migration in Ionic Conductors with the Fcc Anion Sublattice. The Journal of Chemical Physics 2023, 158 (17), 174705. pdf

(94) Chong, L.; Zhou, H.; Kubal, J.; Tang, Q.; Wen, J.; Yang, Z.; Bloom, I. D.; Abraham, D.; Zhu, H.; Zou, J.; Ding, W. Highly Durable Fuel Cell Electrocatalyst with Low-Loading Pt-Co Nanoparticles Dispersed over Single-Atom Pt-Co-N-Graphene Nanofiber. Chem Catalysis 2023, 3 (3), 100541. pdf

(93) Chen, J.; Liu, J.; Zhang, M.; Dong, Z.; Peng, Z.; Ji, X.; Liu, M.; Zhang, L.; Zhang, A.; Zhu, H. Accelerated Discovery of Cost-Effective Nd–Fe–B Magnets through Adaptive Learning. Journal of Materials Chemistry A 2023, 11 (16), 8988–9001. pdf

(92) Yang, Y.; Xu, Z.; Guan, C.; Ouyang, R.; Jing, H.; Zhu, H. Activating the Paddle-Wheel Effect towards Lower Temperature in a New Sodium-Ion Solid Electrolyte, Na3.5Si0.5P0.5Se4. Journal of Materials Chemistry A 2023, 11 (17), 9555–9565. pdf

(91) Cai, X.; Jing, H.; Wuliji, H.; Zhu, H. Valence Band Structure Degeneracy Enhanced Thermoelectric Performance in β-Cu2Se. J. Phys. Chem. C 2023, 127 (11), 5576–5583. pdf

(90) Wang, J.; Bai, J.; Zhang, Y.; Li, L.; Zhou, C.; Zhou, T.; Li, J.; Zhu, H.; Zhou, B. Unconventional Substitution for BiVO4 to Enhance Photoelectrocatalytic Performance by Accelerating Polaron Hopping. ACS Appl. Mater. Interfaces 2023, 15 (11), 14359–14368. pdf

(89) Zhang, S.; Wang, Y.; Sun, Y.; Wang, Y.; Yang, Y.; Zhang, P.; Lv, X.; Wang, J.; Zhu, H.; NuLi, Y. High-Energy Aqueous Magnesium Ion Batteries with Capacity-Compensation Evolved from Dynamic Copper Ion Redox. Small. 2023, 2300148. pdf

(88) Guan, C.; Yang, Y.; Ouyang, R.; Jing, H.; Yan, J.; Zhu, H. Enhanced Ionic Conductivity of Protonated Antiperovskites via Tuning Lattice and Rotational Dynamics. Journal of Materials Chemistry A 2023, 11 (12), 6157–6167. pdf

(87)  Li, G.; Wu, S.; Zheng, H.; Yang, Y.; Cai, J.; Zhu, H.; Huang, X.; Liu, H.; Duan, H. Sn-O Dual-Substituted Chlorine-Rich Argyrodite Electrolyte with Enhanced Moisture and Electrochemical Stability. Advanced Functional Materials. 2022, 2211805. pdf

(86) Yang, Y.; Zhu, H. Effects of F and Cl Doping in Cubic Li7La3Zr2O12 Solid Electrolyte: A First-Principles Investigation. ACS Appl. Energy Mater. 2022, 5 (12), 15086–15092. pdf

(85) Xu, Z.; Chen, X.; Zhu, H.; Li, X. Anharmonic Cation‐Anion Coupling Dynamics Assisted Lithium‐Ion Diffusion in Sulfide Solid Electrolytes. Advanced Materials 2022, 2207411. pdf

(84) Guan, C.; Ouyang, R.; Zhu, H.; Xie, Y. Theoretical Inspection of TM-P4C Single-Atom Electrocatalysts: High Performance for Oxygen Reduction and Evolution Reactions. Electrochimica Acta 2022, 427, 140853. pdf

(83) Zheng, H.; Li, G.; Ouyang, R.; Han, Y.; Zhu, H.; Wu, Y.; Huang, X.; Liu, H.; Duan, H. Origin of Lithiophilicity of Lithium Garnets: Compositing or Cleaning? Adv Funct Materials 2022, 2205778. pdf

(82) Guan, C.; Zhu, H. Theoretical Insights into the Behaviors of Sodium and Aluminum on the Cathode Titanium Diboride Surfaces. Computational Materials Science 2022, 211, 111535. pdf

(81) Zheng, H.; Li, G.; Liu, J.; Wu, S.; Zhang, X.; Wu, Y.; Zhu, H.; Huang, X.; Liu, H.; Duan, H. A Rational Design of Garnet-Type Li7La3Zr2O12 with Ultrahigh Moisture Stability. Energy Storage Materials 2022, 49, 278–290. 

(80) Jing, H.; Wang, Y.; Wen, Q.; Cai, X.; Liu, K.; Li, W.; Zhu, L.; Li, X.; Zhu, H. Large Piezoelectric and Elastic Properties in B and Sc Codoped Wurtzite AlN. Journal of Applied Physics 2022, 131 (24), 245108. pdf

(79) Xu, J.; Xu, Z.; Ouyang, R.; Zhu, H. The Stability and Electronic Structures of Li2MnO3 in Highly Charged States. Journal of Materials Research 2022. pdf

(78) Li, X.; Xu, J.; Li, H.; Zhu, H.; Guo, S.; Zhou, H. Synergetic Anion–Cation Redox Ensures a Highly Stable Layered Cathode for Sodium‐Ion Batteries. Advanced Science 2022, 9 (16), 2105280. pdf

(77) Zhao, P.; Xie, T.; Ying, T.; Zhu, H.; Zeng, X. Role of Alloyed Sc on the Corrosion Behavior of Mg. Metall Mater Trans A 2022, 53 (3), 741–746. pdf

(76) Wang, Y.; Xie, T.; Tang, Q.; Wang, M.; Ying, T.; Zhu, H.; Zeng, X. High-Throughput Calculations Combining Machine Learning to Investigate the Corrosion Properties of Binary Mg Alloys. Journal of Magnesium and Alloys 2022, 12 (4), 1406–1418. pdf

(75) Wang, Q.; Li, Y.; Chen, Z.; Wang, M.; Zhu, H.; Wang, H. Understanding Alloying Behaviors of Sc, Ni and Zn Additions on Al/TiB2 Interfaces Based on Interfacial Characteristics and Solute Properties. Surfaces and Interfaces 2021, 26, 101427. pdf

(74) Xie, T.; Zhao, P.; Chen, Y.; Zhang, M.; Wang, Y.; Ying, T.; Zhu, H.; Zeng, X. Investigation on the Corrosion Behavior of Single-Phase and Binary-Phase Mg-Sc Alloys: An Experimental and First-Principles Study. Materials Characterization 2021, 179, 111294. pdf

(73) Wang, J.; Zhou, T.; Zhang, Y.; Chen, S.; Bai, J.; Li, J.; Zhu, H.; Zhou, B. The Design of High Performance Photoanode of CQDs/TiO2/WO3 Based on DFT Alignment of Lattice Parameter and Energy Band, and Charge Distribution. Journal of Colloid and Interface Science 2021, 600, 828–837. pdf

(72) Wang, M.; Zhu, H.; Yang, G.; Li, J.; Kong, L. A Generally Reliable Model for Composition-Dependent Lattice Constants of Substitutional Solid Solutions. Acta Materialia 2021, 211, 116865. pdf

(71) Zhu, Q.; Li, Y.; Ding, Z.; Wang, J.; Liu, Y.; Zhang, H.; Xie, T.; Wang, M.; Zhu, H.; Ying, T.; Liu, W.; Zeng, X. Unveiling Precipitation Behavior in Mg-Y Based Alloys. Materials & Design 2021, 202, 109570. pdf

(70) Li, F.; Zong, Y.; Ma, Y.; Wang, M.; Shang, W.; Tao, P.; Song, C.; Deng, T.; Zhu, H.; Wu, J. Atomistic Imaging of Competition between Surface Diffusion and Phase Transition during the Intermetallic Formation of Faceted Particles. ACS Nano 2021, 15 (3), 5284–5293. pdf

(69) Wang, M.-X.; Zhu, H.; Yang, G.-J.; Liu, K.; Li, J.-F.; Kong, L.-T. Solid-Solution Strengthening Effects in Binary Ni-Based Alloys Evaluated by High-Throughput Calculations. Materials & Design 2021, 198, 109359. pdf

(68) Wang, Y.; Xie, T.; Luo, Z.; Zhu, H.; Zeng, X. First-Principles Study of Water Decomposition and Hydrogen Evolution on MgZn2 Laves Phase. Computational Materials Science 2021, 196, 110532. pdf

(67) Wang, Q.; Li, Y.; Chen, S.; Liu, X.; Chen, Z.; Wang, M.; Zhu, H.; Wang, H. Interface Alloying Design to Improve the Dispersion of TiB2 Nanoparticles in Al Composites: A First-Principles Study. J. Phys. Chem. C 2021, 125 (10), 5937–5946. pdf

(66) Wang, C.; Wu, H.; Zhu, H.; Sun, Y.-T.; Xie, C. The Effects of Impurities on the Generalized Stacking Fault Energy of InP by First-Principles Calculation. Materials Letters. 2021, 287, 129240. pdf

(65) Chen, R.; Xu, Z.; Lin, Y.; Lv, B.; Bo, S.-H.; Zhu, H. Influence of Structural Distortion and Lattice Dynamics on Li-Ion Diffusion in Li3OCl1–xBrx  Superionic Conductors. ACS Applied Energy Materials. 2021, acsaem.0c02519. pdf

(64) Wu, Y.; Xu, Z.; Liu, Y.; Chen, J.; Peng, L.; Borkiewicz, O. J.; Zhu, H.; Bo, S.-H.; Xia, Y. Electronic Structure of Anode Material Li2TiSiO5 and Its Structural Evolution during Lithiation. The Journal of Physical Chemistry C 2021, 125 (7), 3733–3744. pdf

(63) Wang, J.; Zhang, Y.; Zhou, T.; Chen, S.; Zhu, H.; Bai, J.; Li, J.; Zhou, B. Efficient WO3−x Nanoplates Photoanode Based on Bidentate Hydrogen Bonds and Thermal Reduction of Ethylene Glycol. Chemical Engineering Journal. 2021, 404, 127089. pdf

(62) Wen, Q.; Wang, M.; Kong, L.; Zhu, H. Effects of Alloying Elements on the Ni/Ni3 Al Interface Strength and Vacancy Diffusion Behavior. Journal of Applied Physics. 2020, 128 (17), 175307. pdf

(61) Shi, F.; Gao, W.; Shan, H.; Li, F.; Xiong, Y.; Peng, J.; Xiang, Q.; Chen, W.; Tao, P.; Song, C.; Shang, W.; Deng, T.; Zhu, H.; Zhang, H.; Yang, D.; Pan, X.; Wu, J. Strain-Induced Corrosion Kinetics at Nanoscale Are Revealed in Liquid: Enabling Control of Corrosion Dynamics of Electrocatalysis. Chem 2020, 6 (9), 2257–2271. pdf

(60) Wang, C.; Wu, H.; Zhu, H.; Xie, C. Effects of Sulfur Doping on Generalized Stacking Fault Energy of Indium Phosphide. Electronic Materials Letters. 2020, 16 (5), 506–511. pdf

(59) Zhang, Q.; Li, F.; Lin, L.; Peng, J.; Zhang, W.; Chen, W.; Xiang, Q.; Shi, F.; Shang, W.; Tao, P.; Song, C.; Huang, R.; Zhu, H.; Deng, T.; Wu, J. Boosting Oxygen and Peroxide Reduction Reactions on PdCu Intermetallic Cubes. ChemElectroChem 2020, 7 (12), 2614–2620. pdf

(58) Deng, N.; Chen, J.; Peng, L.-M.; Liu, Y.; Chen, Y.; Lai, T.; Ding, W.-J.; Zhu, H. Effects of Amorphous and Nanocrystalline Structures on Hydrogen-Induced Optical Performance of Modulated Mg–Gd Films with Various Composition Fluctuations. ACS Applied Materials & Interfaces 2020, acsami.0c04694. pdf

(57) Wen, H.; He, J.; Hong, J.; Jin, S.; Xu, Z.; Zhu, H.; Liu, J.; Sha, G.; Yue, F.; Dan, Y. Efficient Er/O-Doped Silicon Light-Emitting Diodes at Communication Wavelength by Deep Cooling. Advanced Optical Materials. 2020, 8 (18), 2000720. pdf

(56) Xu, Z.; Chen, X.; Chen, R.; Li, X.; Zhu, H. Anion Charge and Lattice Volume Dependent Lithium Ion Migration in Compounds with Fcc Anion Sublattices. npj Computational Materials 2020, 6 (1), 1–8. pdf

(55) Xu, Z.; Zhu, H. Anion Charge and Lattice Volume Maps for Searching Lithium Superionic Conductors. Chemistry of Materials 2020, 32 (11), 4618–4626. pdf

(54) Zhao, P.; Xie, T.; Xu, X.; Zhu, H.; Cao, F.; Ying, T.; Zeng, X. Designing High Corrosion Resistant Peritectic Magnesium Alloys via Sc and Y Addition. Metallurgical and Materials Transactions A: Physical Metallurgy and Materials Science 2020, 51 (5), 2509–2522. pdf

(53) Zheng, H.; Wu, S.; Tian, R.; Xu, Z.; Zhu, H.; Duan, H.; Liu, H. Intrinsic Lithiophilicity of Li–Garnet Electrolytes Enabling High-Rate Lithium Cycling. Advanced Functional Materials 2020, 30 (6), 1–10. pdf

(52) Chen, S.; Wang, J.; Zhou, M.; Zhu, H.; Zhang, Y.; Li, J.; Bai, J.; Xia, L.; Xu, Q.; Zhou, B. Effect of Oxygen-Iron Composition on Charge Transport and Interface Reaction in Hematite. ACS Catalysis 2020, 10 (4), 2413–2418. pdf

(51) Wang, Q.; Liu, C.; Yao, R.; Zhu, H.; Liu, X.; Wang, M.; Chen, Z.; Wang, H. First-Principles Study on the Stability and Work Function of Low-Index Surfaces of TiB2. Computational Materials Science 2020, 172 (October 2019), 109356. pdf

(50) Li, F.; Wang, C.; Han, X.; Feng, X.; Qu, Y.; Liu, J.; Chen, W.; Zhao, L.; Song, X.; Zhu, H.; et al. Confinement Effect of Mesopores: In Situ Synthesis of Cationic Tungsten-Vacancies for a Highly Ordered Mesoporous Tungsten Phosphide Electrocatalyst. ACS Applied Materials & Interfaces 2020. pdf

(49) Zheng, H.; Wu, S.; Tian, R.; Xu, Z.; Zhu, H.; Duan, H. Intrinsic Lithiophilicity of Li – Garnet Electrolytes Enabling High-Rate Lithium Cycling. Advanced Functional Materials 2019, 1906189, 1–10. pdf

(48) Chen, W.; Ma, Y.; Li, F.; Pan, L.; Gao, W.; Xiang, Q.; Shang, W.; Song, C.; Tao, P.; Zhu, H.; et al. Strong Electronic Interaction of Amorphous Fe2O3 Nanosheets with Single-Atom Pt toward Enhanced Carbon Monoxide Oxidation. Advanced Functional Materials 2019, 29 (42), 1–12. pdf

(47) Zhao, K.; Liu, K.; Yue, Z.; Wang, Y.; Song, Q.; Li, J.; Guan, M.; Xu, Q.; Qiu, P.; Zhu, H.; et al. Are Cu2Te-Based Compounds Excellent Thermoelectric Materials? Advanced Materials 2019, 1903480, 1–8. pdf

(46) Bi, E.; Tang, W.; Yang, X.; Bi, E.; Tang, W.; Chen, H.; Wang, Y.; Barbaud, J.; Wu, T.; Kong, W.; et al. Efficient Perovskite Solar Cell Modules with High Stability Enabled by Iodide Diffusion Barriers. Joule 2019, 1–13. pdf

(45) Luo, Z.; Xu, J.; Wang, Y.; Xie, T.; Zhu, H.; Ying, T.; Li, D.; Wang, L.; Zeng, X.; Wolverton, C.; et al. Theoretical Analysis of the Galvanic Corrosion Behavior of Mg-Ge Binary Alloy. Journal of The Electrochemical Society 2019, 166 (13), C421–C427. pdf

(44) Xu, Z.; Chen, X.; Liu, K.; Chen, R.; Zeng, X.; Zhu, H. Influence of Anion Charge on Li Ion Diffusion in a New Solid-State Electrolyte, Li3LaI6. Chemistry of Materials 2019. pdf

(43) Tian, R.; Chen, R.; Xu, Z.; Wan, S.; Guan, L.; Duan, H.; Li, H.; Zhu, H.; Sun, D.; Liu, H. Electrodeposition Behavior of Lithium Metal on Carbon Substrates with Surface Silvering. Carbon 2019, 152, 503–510. pdf

(42) Zhu, G.; Wang, L.; Zhou, H.; Wang, J.; Shen, Y.; Tu, P.; Zhu, H.; Liu, W.; Jin, P.; Zeng, X. Improving Ductility of a Mg Alloy via Non-Basal Slip Induced by Ca Addition. International Journal of Plasticity 2019. pdf

(41) Lu, C.; Ma, Y.; Li, F.; Zhu, H.; Zeng, X.; Ding, W.; Wu, J.; Deng, T.; Zou, J. Visualization of Fast “Hydrogen Pump” in Core-Shell Nanostructured Mg@Pt through Hydrogen Stabilized Mg3Pt. Journal of Materials Chemistry A 2019. pdf

(40) Li, F.; Qin, Y.; Chalgin, A.; Gu, X.; Chen, W.; Ma, Y.; Xiang, Q.; Wu, Y.; Shi, F.; Zong, Y.; et al. A Non‐Pt Electronically Coupled Semiconductor Heterojunction for Enhanced Oxygen Reduction Electrocatalytic Property. ChemistrySelect 2019, 4 (18), 5264–5268. pdf

(39) Xu, Z.; Chen, R.; Zhu, H. Li2CuPS4 Superionic Conductor: A New Sulfide-Based Solid-State Electrolyte. Journal of Materials Chemistry A 2019, 12645–12653. pdf

(38) Tu, P.; Zheng, Y.; Zhuang, C.; Zeng, X.; Zhu, H. A High-Throughput Computation Framework for Generalized Stacking Fault Energies of Pure Metals. Computational Materials Science 2019, 159 , 357–364. pdf

(37) Xu, Z.; Bo, S.; Zhu, H. LiCrS2 and LiMnS2 Cathodes with Extraordinary Mixed Electron-Ion Conductivities and Favorable Interfacial Compatibilities with Sulfide Electrolyte. ACS Applied Materials & Interfaces 2018, 10, 36941-36953. pdf

(36) Pöhls, J.; Luo, Z.; Aydemir, U.; Sun, J.; Hao, S.; He, J.; Hill, I. G.; Hautier, G.; Jain, A.; Zeng, X.; et al. First-Principles Calculations and Experimental Studies of XYZ2 Thermoelectric Compounds: Detailed Analysis of van Der Waals Interactions. Journal of Materials Chemistry A 2018. pdf

(35) Xiang, Q.; Li, F.; Chen, W.; Ma, Y.; Wu, Y.; Gu, X.; Qin, Y.; Tao, P.; Song, C.; Shang, al. In Situ Vertical Growth of Fe–Ni Layered Double-Hydroxide Arrays on Fe–Ni Alloy Foil: Interfacial Layer Enhanced Electrocatalyst with Small Overpotential for Oxygen Evolution Reaction. ACS Energy Letters 2018, 2357. pdf

(34) Wu, Y.; Li, F.; Chen, W.; Xiang, Q.; Ma, Y.; Zhu, H.; Tao, P.; Song, C.; Shang, W.; Deng, T.; et al. Coupling Interface Constructions of MoS2/Fe5Ni4S8 Heterostructures for Efficient Electrochemical Water Splitting. Advanced Materials 2018, 1803151. pdf

(33) Chen, W.; Gao, W.; Tu, P.; Robert, T.; Ma, Y.; Shan, H.; Gu, X.; Shang, W.; Tao, P.; Song, C.; et al. Neighboring Pt Atom Sites in an Ultrathin FePt Nanosheet for the Efficient and Highly CO-Tolerant Oxygen Reduction Reaction. Nano Letter 2018, 18 (9), 5905–5912. pdf

(32) Xu, Z.; Zhu, H. Two-Dimensional Manganese Nitride Monolayer with Room Temperature Rigid Ferromagnetism under Strain. The Journal of Physical Chemistry C 2018, 122 (26), 14918. pdf

(31) Mu, X.; Wen, Q.; Ou, G.; Du, Y.; He, P.; Zhong, M.; Zhu, H.; Wu, H.; Yang, S.; Liu, al. A current collector covering nanostructured villous oxygen-deficient NiO fabricated by rapid laser-scan for Li-O2 batteries. Nano Energy 2018, 51, 8. pdf

(30) Wu, J.; Qi, W.; Luo, Z.; Liu, K.; Zhu, H., Electronic Structure and Stability of Lead-free Hybrid Halide Perovskites: A Density Functional Theory Study. Journal of Shanghai Jiaotong University (Science) 2018, 23, (1), 202-208. pdf

(29) Qin, Y.; Li, F.; Tu, P.; Ma, Y. L.; Chen, W. L.; Shi, F. L.; Xiang, Q.; Shan, H.; Zhang, L. F.; Tao, P.; Song, C. Y.; Shang, W.; Deng, T.; Zhu, H.; Wu, J. B., Ag3PO4 electrocatalyst for oxygen reduction reaction: enhancement from psitive charge. Rsc Advances 2018, 8 (10), 5382-5387. pdf

(28) Ma, Y.; Li, F.; Ren, X.; Chen, W.; Li, C.; Tao, P.; Song, C.; Shang, W.; Huang, R.; Lv, B.; Zhu, H.; Deng, T.; Wu, J., Facets Matching of Platinum and Ferric Oxide in Highly Efficient Catalyst Design for Low-Temperature CO Oxidation. ACS Applied Materials & Interfaces 2018. pdf

(27) Luo, Z.; Zhu, H.; Ying, T.; Li, D.; Zeng, X., First principles calculations on the influence of solute elements and chlorine adsorption on the anodic corrosion behavior of Mg (0001) surface. Surface Science 2018, 672-673, 68-74. pdf

(26) Li, X.; Qiao, Y.; Guo, S.; Xu, Z.; Zhu, H.; Zhang, X.; Yuan, Y.; He, P.; Ishida, M.; Zhou, H., Direct Visualization of the Reversible O2−/O− Redox Process in Li‐Rich Cathode Materials. Advanced Materials 2018, 30, (14), 1705197. pdf

(25) Dong, Q.; Luo, Z.; Zhu, H.; Wang, L.; Ying, T.; Jin, Z.; Li, D.; Ding, W.; Zeng, X., Basal-plane stacking-fault energies of Mg alloys: A first-principles study of metallic alloying effects. Journal of Materials Science & Technology 2018. pdf

(24) Zhao, X.; Tu, P.; He, J.; Zhu, H.; Dan, Y., Cryogenically probing the surface trap states of single nanowires passivated with self-assembled molecular monolayers. Nanoscale 2017, 10, (1), 82-86. pdf

(23) Liu, Y.; Gu, X.; Qi, W.; Zhu, H.; Shan, H.; Chen, W.; Tao, P.; Song, C.; Shang, W.; Deng, T.; Wu, J., Enhancing the Photocatalytic Hydrogen Evolution Performance of a Metal/Semiconductor Catalyst through Modulation of the Schottky Barrier Height by Controlling the Orientation of the Interface. ACS Applied Materials & Interfaces 2017, 9, (14), 12494-12500. pdf

(22) Gibbs, Z. M.; Ricci, F.; Li, G.; Zhu, H.; Persson, K.; Ceder, G.; Hautier, G.; Jain, A.; Snyder, G. J., Effective mass and Fermi surface complexity factor from ab initio band structure calculations. npj Computational Materials 2017, 3, (1), 8. pdf

(21) Chen, W.; Pöhls, J. H.; Hautier, G.; Broberg, D.; Bajaj, S.; Aydemir, U.; Gibbs, Z. M.; Zhu, H.; Asta, M.; Snyder, G. J., Understanding thermoelectric properties from high-throughput calculations: trends, insights, and comparisons with experiment. Journal of Materials Chemistry C 2016, 4, (20), 4414-4426. pdf

(20) Aydemir, U.; Pöhls, J. H.; Zhu, H.; Hautier, G.; Bajaj, S.; Gibbs, Z. M.; Chen, W.; Li, G.; Ohno, S.; Broberg, D., YCuTe2: a member of a new class of thermoelectric materials with CuTe4-based layered structure. Journal of Materials Chemistry A 2016, 4, (7), 2461-2472. pdf

(19) Zhu, H.; Hautier, G.; Aydemir, U.; Gibbs, Z. M.; Li, G.; Bajaj, S.; Pöhls, J. H.; Broberg, D.; Chen, W.; Jain, A., Computational and experimental investigation of TmAgTe2 and XYZ2 compounds, a new group of thermoelectric materials identified by first-principles high-throughput screening. Journal of Materials Chemistry C 2015, 3, (40), 10554-10565. pdf

(18) Chong, X.; Jiang, Y.; Zhou, R.; Zhu, H.; Feng, J., Electronic structure, anisotropic elastic and thermal properties of the η phase Fe6W6C. Computational Materials Science 2015, 108, 205-211. pdf

Before 2015

(17) Zhu, H.; Sun, W.; Armiento, R.; Lazic, P.; Ceder, G., Band structure engineering through orbital interaction for enhanced thermoelectric power factor. Applied Physics Letters 2014, 104, (8), 082107. pdf

(16) Zeier, W.; Zhu, H.; Gibbs, Z.; Ceder, G.; Tremel, W.; Snyder, G. J., Band convergence in the non-cubic chalcopyrite compounds Cu2MGeSe4. Journal of Materials Chemistry C 2014, 2, (47), 10189-10194. pdf

(15) Zhu, H.; Ramanath, G.; Ramprasad, R., Interface engineering through atomic dopants in HfO2-based gate stacks. Journal of Applied Physics 2013, 114, (11), 114310. pdf

(14) Cardona Quintero, Y.; Zhu, H.; Ramprasad, R., Adsorption of CH3S and CF3S on Pt(111) surface: a density functional theory study. Journal of Materials Science 2013, 48, (5), 2277-2283. pdf

(13) Zhu, H.; Tang, C.; Fonseca, L. R. C.; Ramprasad, R., Recent progress in ab initio simulations of hafnia-based gate stacks. Journal of Materials Science 2012, 47, (21), 7399-7416. pdf

(12) Zhu, H.; Ramprasad, R. In A first principles thermodynamic study of Si-HfO2 and Pt-HfO2 interfaces, APS March Meeting, 2012. pdf

(11) Ramprasad, R.; Zhu, H.; Rinke, P.; Scheffler, M., New Perspective on Formation Energies and Energy Levels of Point Defects in Nonmetals. Physical Review Letters 2012, 108, (6), 066404. pdf

(10) Pilania, G.; Zhu, H.; Ramprasad, R., Applications of Modern Density Functional Theory to Surfaces and Interfaces. A Matter of Density 2012. pdf

(9) Mehta, R. J.; Zhang, Y.; Zhu, H.; Parker, D. S.; Belley, M.; Singh, D. J.; Ramprasad, R.; Borca-Tasciuc, T.; Ramanath, G., Seebeck and Figure of Merit Enhancement in Nanostructured Antimony Telluride by Antisite Defect Suppression through Sulfur Doping. Nano Letters 2012, 12, (9), 4523-4529. pdf

(8) Zhu, H.; Ramprasad, R., Effective work function of metals interfaced with dielectrics: A first-principles study of the Pt-HfO2 interface. Physical Review B 2011, 83, (8), 081416. pdf

(7) Zhu, H.; Ramprasad, R., The stability and work function of TaCxN1−x alloy surfaces. Journal of Applied Physics 2011, 109, (8), 083719. pdf

(6) Zhong, Y.; Zhu, H.; Shaw, L. L.; Ramprasad, R., The equilibrium morphology of WC particles – A combined ab initio and experimental study. Acta Materialia 2011, 59, (9), 3748-3757. pdf

(5) Vijayashankar, D.; Zhu, H.; Garg, S.; Teki, R.; Ramprasad, R.; Lane, M. W.; Ramanath, G., Atomistic mechanisms of moisture-induced fracture at copper-silica interfaces. Applied Physics Letters 2011, 99, (13), 133103. pdf

(4) Ramprasad, R.; Zhu, H.; Tang, C. In First-principles computational studies of high-k dielectric stacks for next-generation transistors. Semiconductor Device Research Symposium, 2011; pp 1-2. pdf

(3) Zhu, H.; Tang, C.; Ramprasad, R., Phase equilibria at Si-HfO2 and Pt-HfO2 interfaces from first principles thermodynamics. Physical Review B 2010, 82, (23), 235413. pdf

(2) Zhong, Y.; Zhu, H.; Shaw, L. L.; Ramprasad, R., Ab Initio Computational Studies of Mg Vacancy Diffusion in Doped MgB2 Aimed at Hydriding Kinetics Enhancement of the LiBH4 + MgH2 System. The Journal of Physical Chemistry C 2010, 114, (49), 21801-21807. pdf

(1) Zhu, H.; Aindow, M.; Ramprasad, R., Stability and work function of TiCxN1-x alloy surfaces: Density functional theory calculations. Physical Review B 2009, 80, (20), 201406. pdf


(33) 朱虹, AI+材料计算: 如何迈出材料“学习”的第一步? 翱青论坛第二期: 大师对谈-未来材料AI创制路在何方?2024.4.12.

(32) 朱虹, 基于声子-离子作用的固态电解质设计, 第七届中国(国际)能源材料化学研讨会 2024.4.19-4.21.

(31) 蔡任宇, 过渡金属元素对尖晶石型LiM2O4锂离子迁移性能的影响研究, 第十九届全国青年材料科学技术研讨会, 2024.4.19-4.21.

(30) 石皋宁, 基于多目标晶体图卷积神经网络 的合金表面性质预测, 第十九届全国青年材料科学技术研讨会, 2024.4.19-4.21.

(29) 敬惠荣, 机器学习辅助设计高性能氮化铝基压电材料, 第十九届全国青年材料科学技术研讨会, 2024.4.19-4.21.

(28) 杨宇, 高通量筛选具有孤立框架和阴阳离子耦合动力学的钠超离子导体, 第十九届全国青年材料科学技术研讨会, 2024.4.19-4.21.

(27) 朱虹, 基于材料基因工程方法的耐蚀镁合金设计, 第十九届全国青年材料科学技术研讨会, 2024.4.19-4.21.

(26) 朱虹, 基于高通量计算和机器学习的耐蚀镁合金设计, 2023有色金属新材料大会, 11月 17-19, 南宁, 中国.

(25) 朱虹, 基于多因子协同调控的新型固态电解质设计, 中国化学会首届全国能源化学学术会议, 7月14-16, 苏州, 中国.

(24) 朱虹, 基于高通量计算和机器学习的耐蚀镁合金设计, 第十八届全国青年材料科学技术研讨会, 5月 26-28, 昆明, 中国.

(23) 朱虹, 基于材料基因工程方法的不锈钢镁合金研发, 第362期东方科技论坛, 5月 5, 上海, 中国.

(22) Runxin Ouyang, Correlated Factors for Li-Ion Migration in Ionic Conductors with the fcc Anion Sublattice, Material research society, April, 2023. Online.

(21) Chaohong Guan, Enhanced Ionic Conductivity of Protonated Antiperovskite via Tuning on Paddlewheel Effect, Material research society, April, 2023. Online.

(20) Yu Yang, Effects of F and Cl Doping in Cubic Li7La3Zr2O12 Solid Electrolyte: A First Principles Investigation, Material research society, April, 2023. Online.

(19) Huirong Jing, Enhancement of Piezoelectric and Elastic Properties in Codoped AlN System with B and Sc, Material research society, May, 2022. Online.

(18) Y. Wang, T. Xie, Q. Tang, T. Ying, H. Zhu**, X. Zeng**, “Screening of corrosion resistant binary magnesium alloys by high throughput computing combined with machine learning”, The fifth Forum of Materials Genome Engineering. December, 2021, Zhengzhou, China.

(17) Band Convergence Realization in Antifluorite Cu2Se, International Thermoelectric Society, July, 2021, Shanghai, China.

(16) Screening corrosion-resistant binary magnesium alloys through high-throughput computations, American Physical Society, March 15-19, 2021. Online.

(15) High Throughput Density Functional Investigations of the Stabilities, Electronic Structures of XYZ2 Compounds, The Electrochemical Society. May, 2020, Montreal, Canada.

(14) Stabilities and Electronic Structures of XYZ2 Thermoelectric Materials, American Physical Society, March, 2020, Denver, USA.

(13) Anion Charge Dependent Lithium Ion Diffusion in Solids, American Physical Society, March, 2020, Denver, USA.

(12) Influence of Structural Distortion and Lattice Dynamics on Li-Ion Diffusion in Li3OCl1–xBrx Superionic Conductors, Material research society, Dec., 2020. Online.

(11) First principles study of water decomposition and hydrogen evolution on MgZn2 Laves phase, 第四届材料基因工程高层论坛, 十月, 2020, 绵阳, 中国.

(10) First-principles modeling of galvanic corrosion behavior of metal alloys, Material research society, April, 2020, Arizona, USA.

(9) Anion charge dependent lithium ion diffusion in solids, American Physical Society Meeting, March, 2020, Denver, USA.

(8) Anion charge dependent lithium ion diffusion in solids, The Electrochemical Society Meeting, May, 2020, Montreal, Canada.

(7) Corrosion-resistant magnesium alloy design based on the first-principles calculation, American physical society, March, 2020, Denver, USA.

(6) 电荷转移对固态电解质锂离子传输的影响, 第三届材料基因工程高层论坛, 十一月 22-24, 2019, 昆明, 中国.

(5) LiCrS2 and LiMnS2 Cathodes with Extraordinary Mixed Electron-Ion Conductivities and Favorable Interfacial Compatibilities with Sulfide Electrolyte, 第二届储能材料国际研讨会, 十月 7-10, 2018, 深圳, 中国.

(4) Thermoelectric Materials Design with Materials Genome Initiative Approach, 中国材料大会, 七月 6-12, 2017, 银川, 中国. 

(3) High-throughput computation platform and workflow development and its application to generalized stacking fault energy calculations, 中国材料研究学会青年委员会, 十月 14-15, 2017, 天津, 中国.    

(2) Thermoelectric Materials Design Through High-Throughput Calculations, 9th International Conference on Computational Nanoscience and New Energy Materials, 六月 22-26, 2016, 上海, 中国.

(1) First-principles High Throughput Computational Materials Design for Energy-related Materials, 七月 10-14, 2015, 中国材料大会, 贵阳, 中国.