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Synergy between Fe and Ni in the optimal performance of (Ni,Fe)OOH catalysts for the oxygen evolution reaction

Proceedings of the National Academy of Sciences - PNAS, 2018-06, Vol.115 (23), p.5872-5877

2018

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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

Proceedings of the National Academy of Sciences - PNAS, 2017-02, Vol.114 (8), p.1795-1800

2017

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Schottky-Barrier-Free Contacts with Two-Dimensional Semiconductors by Surface-Engineered MXenes

Journal of the American Chemical Society, 2016-12, Vol.138 (49), p.15853-15856

2016

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High-performance bifunctional porous non-noble metal phosphide catalyst for overall water splitting

Nature communications, 2018-06, Vol.9 (1), p.2551-9, Article 2551

2018

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Theoretical predictions for hot-carrier generation from surface plasmon decay

Nature communications, 2014-12, Vol.5 (1), p.5788-5788, Article 5788

2014

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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

Proceedings of the National Academy of Sciences - PNAS, 2016-04, Vol.113 (14), p.3735-3739

2016

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Efficient hydrogen evolution by ternary molybdenum sulfoselenide particles on self-standing porous nickel diselenide foam

Nature communications, 2016-09, Vol.7 (1), p.12765-12765, Article 12765

2016

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Explanation of Dramatic pH-Dependence of Hydrogen Binding on Noble Metal Electrode: Greatly Weakened Water Adsorption at High pH

Journal of the American Chemical Society, 2018-06, Vol.140 (25), p.7787-7790

2018

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Mechanistic Explanation of the pH Dependence and Onset Potentials for Hydrocarbon Products from Electrochemical Reduction of CO on Cu (111)

Journal of the American Chemical Society, 2016-01, Vol.138 (2), p.483-486

2016

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Monolayer atomic crystal molecular superlattices

Nature (London), 2018-03, Vol.555 (7695), p.231-236

2018

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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

Journal of the American Chemical Society, 2018-06, Vol.140 (22), p.6745-6748

2018

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Silicon nanowires as efficient thermoelectric materials

Nature, 2008-01, Vol.451 (7175), p.168-171

2008

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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

The journal of physical chemistry letters, 2015-12, Vol.6 (23), p.4767-4773

2015

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Atomistic explanation of shear-induced amorphous band formation in boron carbide

Physical review letters, 2014-08, Vol.113 (9), p.095501-095501, Article 095501

2014

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The charge-asymmetric nonlocally determined local-electric (CANDLE) solvation model

The Journal of chemical physics, 2015-02, Vol.142 (6), p.064107-064107

2015

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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

Journal of the American Chemical Society, 2016-10, Vol.138 (42), p.13802-13805

2016

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Grand canonical electronic density-functional theory: Algorithms and applications to electrochemistry

The Journal of chemical physics, 2017-03, Vol.146 (11), p.114104-114104

2017

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Resolution of the Band Gap Prediction Problem for Materials Design

The journal of physical chemistry letters, 2016-04, Vol.7 (7), p.1198-1203

2016

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Atomistic Explanation of the Dramatically Improved Oxygen Reduction Reaction of Jagged Platinum Nanowires, 50 Times Better than Pt

Journal of the American Chemical Society, 2020-05, Vol.142 (19), p.8625-8632

2020

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Pressure-Dependent Polymorphism and Band-Gap Tuning of Methylammonium Lead Iodide Perovskite

Angewandte Chemie (International ed.), 2016-05, Vol.55 (22), p.6540-6544

International ed. in English, 2016

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Ultrafine jagged platinum nanowires enable ultrahigh mass activity for the oxygen reduction reaction

Science (American Association for the Advancement of Science), 2016-12, Vol.354 (6318), p.1414-1419

2016

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Reaction mechanism and kinetics for CO2 reduction on nickel single atom catalysts from quantum mechanics

Nature communications, 2020-05, Vol.11 (1), p.2256-2256, Article 2256

2020

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Nonradiative Plasmon Decay and Hot Carrier Dynamics: Effects of Phonons, Surfaces, and Geometry

ACS nano, 2016-01, Vol.10 (1), p.957-966

2016

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Reaction intermediates during operando electrocatalysis identified from full solvent quantum mechanics molecular dynamics

Proceedings of the National Academy of Sciences - PNAS, 2019-04, Vol.116 (16), p.7718-7722

2019

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Calculation of Solvation Free Energies of Charged Solutes Using Mixed Cluster/Continuum Models

The journal of physical chemistry. B, 2008-08, Vol.112 (32), p.9709-9719

2008

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