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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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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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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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Formation of carbon–nitrogen bonds in carbon monoxide electrolysis

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

2019

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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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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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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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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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Reaction Mechanism and Kinetics for Ammonia Synthesis on the Fe(111) Surface

Journal of the American Chemical Society, 2018-05, Vol.140 (20), p.6288-6297

2018

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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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Tellurium: Fast Electrical and Atomic Transport along the Weak Interaction Direction

Journal of the American Chemical Society, 2018-01, Vol.140 (2), p.550-553

2018

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fast doubly hybrid density functional method close to chemical accuracy using a local opposite spin ansatz

Proceedings of the National Academy of Sciences - PNAS, 2011-12, Vol.108 (50), p.19896-19900

2011

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Ultrahigh Mass Activity for Carbon Dioxide Reduction Enabled by Gold–Iron Core–Shell Nanoparticles

Journal of the American Chemical Society, 2017-11, Vol.139 (44), p.15608-15611

2017

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Stabilizing Highly Active Ru Sites by Suppressing Lattice Oxygen Participation in Acidic Water Oxidation

Journal of the American Chemical Society, 2021-05, Vol.143 (17), p.6482-6490

2021

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

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

International ed. in English, 2016

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Computational and experimental demonstrations of one-pot tandem catalysis for electrochemical carbon dioxide reduction to methane

Nature communications, 2019-07, Vol.10 (1), p.3340-9, Article 3340

2019

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Au-activated N motifs in non-coherent cupric porphyrin metal organic frameworks for promoting and stabilizing ethylene production

Nature communications, 2022-01, Vol.13 (1), p.63-11, Article 63

2022

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CO2 Reduction to Methane and Ethylene on a Single-Atom Catalyst: A Grand Canonical Quantum Mechanics Study

Journal of the American Chemical Society, 2023-10, Vol.145 (39), p.21319-21329

2023

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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

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

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

Formation of carbon–nitrogen bonds in carbon monoxide electrolysis

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

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

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

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

Monolayer atomic crystal molecular superlattices

Reaction Mechanism and Kinetics for Ammonia Synthesis on the Fe(111) Surface

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

Tellurium: Fast Electrical and Atomic Transport along the Weak Interaction Direction

fast doubly hybrid density functional method close to chemical accuracy using a local opposite spin ansatz

Ultrahigh Mass Activity for Carbon Dioxide Reduction Enabled by Gold–Iron Core–Shell Nanoparticles

Stabilizing Highly Active Ru Sites by Suppressing Lattice Oxygen Participation in Acidic Water Oxidation

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

Computational and experimental demonstrations of one-pot tandem catalysis for electrochemical carbon dioxide reduction to methane

Au-activated N motifs in non-coherent cupric porphyrin metal organic frameworks for promoting and stabilizing ethylene production

CO2 Reduction to Methane and Ethylene on a Single-Atom Catalyst: A Grand Canonical Quantum Mechanics Study

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