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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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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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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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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 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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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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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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Efficient photocatalytic reduction of dinitrogen to ammonia on bismuth monoxide quantum dots

Journal of materials chemistry. A, Materials for energy and sustainability, 2017, Vol.5 (1), p.201-209

2017

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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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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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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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Reaction mechanism and kinetics for ammonia synthesis on the Fe(211) reconstructed surface

Physical chemistry chemical physics : PCCP, 2019-06, Vol.21 (21), p.11444-11454

2019

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Reaction Mechanism for the Hydrogen Evolution Reaction on the Basal Plane Sulfur Vacancy Site of MoS2 Using Grand Canonical Potential Kinetics

Journal of the American Chemical Society, 2018-12, Vol.140 (48), p.16773-16782

2018

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Electrocatalysis at Organic–Metal Interfaces: Identification of Structure–Reactivity Relationships for CO2 Reduction at Modified Cu Surfaces

Journal of the American Chemical Society, 2019-05, Vol.141 (18), p.7355-7364

2019

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Outstanding hydrogen evolution reaction catalyzed by porous nickel diselenide electrocatalysts

Energy & environmental science, 2017-06, Vol.10 (6), p.1487-1492

2017

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Recent advances on simulation and theory of hydrogen storage in metal-organic frameworks and covalent organic frameworks

Chemical Society reviews, 2009-01, Vol.38 (5), p.1460-1476

2009

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Electrochemical CO Reduction Builds Solvent Water into Oxygenate Products

Journal of the American Chemical Society, 2018-08, Vol.140 (30), p.9337-9340

2018

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Mechanically bonded macromolecules

Chemical Society reviews, 2010-01, Vol.39 (1), p.17-29

2010

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Gold-Catalyzed Intramolecular Aminoarylation of Alkenes: C----C Bond Formation through Bimolecular Reductive Elimination

Angewandte Chemie (International ed.), 2010-07, Vol.49 (32), p.5519-5522

2010

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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

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

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

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

Resolution of the Band Gap Prediction Problem for Materials Design

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

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

Efficient photocatalytic reduction of dinitrogen to ammonia on bismuth monoxide quantum dots

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

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

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

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

Reaction mechanism and kinetics for ammonia synthesis on the Fe(211) reconstructed surface

Reaction Mechanism for the Hydrogen Evolution Reaction on the Basal Plane Sulfur Vacancy Site of MoS2 Using Grand Canonical Potential Kinetics

Electrocatalysis at Organic–Metal Interfaces: Identification of Structure–Reactivity Relationships for CO2 Reduction at Modified Cu Surfaces

Outstanding hydrogen evolution reaction catalyzed by porous nickel diselenide electrocatalysts

Recent advances on simulation and theory of hydrogen storage in metal-organic frameworks and covalent organic frameworks

Electrochemical CO Reduction Builds Solvent Water into Oxygenate Products

Mechanically bonded macromolecules

Gold-Catalyzed Intramolecular Aminoarylation of Alkenes: C----C Bond Formation through Bimolecular Reductive Elimination

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