Synergy between Fe and Ni in the optimal performance of (Ni,Fe)OOH catalysts for the oxygen evolution reaction von Xiao, Hai, Shin, Hyeyoung, Goddard, William A.

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In Silico Discovery of New Dopants for Fe-Doped Ni Oxyhydroxide (Ni1–x Fe x OOH) Catalysts for Oxygen Evolution Reaction von Shin, Hyeyoung, Xiao, Hai, Goddard, William A

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Full atomistic reaction mechanism with kinetics for CO reduction on Cu(100) from ab initio molecular dynamics free-energy calculations at 298 K von Cheng, Tao, Xiao, Hai, Goddard, William A.

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Schottky-Barrier-Free Contacts with Two-Dimensional Semiconductors by Surface-Engineered MXenes von Liu, Yuanyue, Xiao, Hai, Goddard, William A

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High-performance bifunctional porous non-noble metal phosphide catalyst for overall water splitting von Yu, Fang, Zhou, Haiqing, Huang, Yufeng, Sun, Jingying, Qin, Fan, Bao, Jiming, Goddard, William A., Chen, Shuo, Ren, Zhifeng

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Theoretical predictions for hot-carrier generation from surface plasmon decay von Sundararaman, Ravishankar, Narang, Prineha, Jermyn, Adam S., Goddard III, William A., Atwater, Harry A.

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Origin of low sodium capacity in graphite and generally weak substrate binding of Na and Mg among alkali and alkaline earth metals von Liu, Yuanyue, Merinov, Boris V., Goddard, William A.

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Explanation of Dramatic pH-Dependence of Hydrogen Binding on Noble Metal Electrode: Greatly Weakened Water Adsorption at High pH von Cheng, Tao, Wang, Lu, Merinov, Boris V, Goddard, William A

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Efficient hydrogen evolution by ternary molybdenum sulfoselenide particles on self-standing porous nickel diselenide foam von Zhou, Haiqing, Yu, Fang, Huang, Yufeng, Sun, Jingying, Zhu, Zhuan, Nielsen, Robert J., He, Ran, Bao, Jiming, Goddard III, William A., Chen, Shuo, Ren, Zhifeng

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Mechanistic Explanation of the pH Dependence and Onset Potentials for Hydrocarbon Products from Electrochemical Reduction of CO on Cu (111) von Xiao, Hai, Cheng, Tao, Sundararaman, Ravishankar

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Formation of carbon–nitrogen bonds in carbon monoxide electrolysis von Jouny, Matthew, Lv, Jing-Jing, Cheng, Tao, Ko, Byung Hee, Zhu, Jun-Jie, Goddard, William A., Jiao, Feng

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Atomistic explanation of shear-induced amorphous band formation in boron carbide von An, Qi, Goddard, 3rd, William A, Cheng, Tao

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Free-Energy Barriers and Reaction Mechanisms for the Electrochemical Reduction of CO on the Cu(100) Surface, Including Multiple Layers of Explicit Solvent at pH 0 von Cheng, Tao, Xiao, Hai, Goddard, William A.

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Silicon nanowires as efficient thermoelectric materials von Heath, James R, Boukai, Akram I, Bunimovich, Yuri, Tahir-Kheli, Jamil, Yu, Jen-Kan, Goddard III, William A

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The charge-asymmetric nonlocally determined local-electric (CANDLE) solvation model von Sundararaman, Ravishankar, Goddard, 3rd, William A

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Reaction Mechanisms for the Electrochemical Reduction of CO2 to CO and Formate on the Cu(100) Surface at 298 K from Quantum Mechanics Free Energy Calculations with Explicit Water von Cheng, Tao, Xiao, Hai

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Atomistic Explanation of the Dramatically Improved Oxygen Reduction Reaction of Jagged Platinum Nanowires, 50 Times Better than Pt von Chen, Yalu, Cheng, Tao, Goddard III, William A

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Grand canonical electronic density-functional theory: Algorithms and applications to electrochemistry von Sundararaman, Ravishankar, Goddard, William A., Arias, Tomas A.

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Potential-dependent transition of reaction mechanisms for oxygen evolution on layered double hydroxides von Wang, Zeyu, Goddard, William A., Xiao, Hai

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Pressure-Dependent Polymorphism and Band-Gap Tuning of Methylammonium Lead Iodide Perovskite von Jiang, Shaojie, Fang, Yanan, Li, Ruipeng, Xiao, Hai, Crowley, Jason, Wang, Chenyu, White, Timothy J., Goddard III, William A., Wang, Zhongwu, Baikie, Tom, Fang, Jiye

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