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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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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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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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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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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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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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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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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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Formation of carbon–nitrogen bonds in carbon monoxide electrolysis

Nature chemistry, 2019-09, Vol.11 (9), p.846-851

2019

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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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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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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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Silicon nanowires as efficient thermoelectric materials

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

2008

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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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Potential-dependent transition of reaction mechanisms for oxygen evolution on layered double hydroxides

Nature communications, 2023-07, Vol.14 (1), p.4228-4228, Article 4228

2023

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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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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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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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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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Doubly hybrid density functional for accurate descriptions of nonbond interactions, thermochemistry, and thermochemical kinetics

Proceedings of the National Academy of Sciences - PNAS, 2009-03, Vol.106 (13), p.4963-4968

2009

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Monolayer atomic crystal molecular superlattices

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

2018

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

In Silico Discovery of New Dopants for Fe-Doped Ni Oxyhydroxide (Ni1–x Fe x OOH) Catalysts for Oxygen Evolution Reaction

Full atomistic reaction mechanism with kinetics for CO reduction on Cu(100) from ab initio molecular dynamics free-energy calculations at 298 K

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

Origin of low sodium capacity in graphite and generally weak substrate binding of Na and Mg among alkali and alkaline earth metals

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

Theoretical predictions for hot-carrier generation from surface plasmon decay

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

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

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

Formation of carbon–nitrogen bonds in carbon monoxide electrolysis

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

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

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

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

Silicon nanowires as efficient thermoelectric materials

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

Potential-dependent transition of reaction mechanisms for oxygen evolution on layered double hydroxides

Resolution of the Band Gap Prediction Problem for Materials Design

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

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

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

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

Doubly hybrid density functional for accurate descriptions of nonbond interactions, thermochemistry, and thermochemical kinetics

Monolayer atomic crystal molecular superlattices

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