(50) 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. https://doi.org/10.1016/j.commatsci.2019.109356
(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. https://doi.org/10.1002/adfm.201906189
(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. https://doi.org/10.1002/adfm.201904278
(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. http://doi.org/10.1002/adma.201903480
(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 XYZ 2 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, W.et 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, Y.et 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; 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; 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