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Effects of ensembles, ligand, and strain on adsorbate binding to alloy surfaces

The Journal of chemical physics, 2018-11, Vol.149 (17), p.174705-174705

2018

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Identification of Active Sites of Pure and Nitrogen-Doped Carbon Materials for Oxygen Reduction Reaction Using Constant-Potential Calculations

Journal of physical chemistry. C, 2020-06, Vol.124 (22), p.12016-12023

2020

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Dehydrogenation Selectivity of Ethanol on Close-Packed Transition Metal Surfaces: A Computational Study of Monometallic, Pd/Au, and Rh/Au Catalysts

Journal of physical chemistry. C, 2017-12, Vol.121 (49), p.27504-27510

2017

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CO Oxidation Mechanism on CeO2-Supported Au Nanoparticles

Journal of the American Chemical Society, 2012-01, Vol.134 (3), p.1560-1570

2012

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Atomic-Scale Mechanisms of Electrochemical Pt Dissolution

ACS catalysis, 2021-12, Vol.11 (23), p.14439-14447

2021

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Kinetic Monte Carlo Study of Li Intercalation in LiFePO4

ACS nano, 2018-01, Vol.12 (1), p.844-851

2018

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Calculations of CO Oxidation over a Au/TiO2 Catalyst: A Study of Active Sites, Catalyst Deactivation, and Moisture Effects

ACS catalysis, 2018-02, Vol.8 (2), p.1376-1383

2018

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CO Oxidation at the Interface of Au Nanoclusters and the Stepped-CeO2(111) Surface by the Mars–van Krevelen Mechanism

The journal of physical chemistry letters, 2013-01, Vol.4 (1), p.216-221

2013

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Paths to which the nudged elastic band converges

Journal of computational chemistry, 2011-06, Vol.32 (8), p.1769-1771

2011

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Optimization methods for finding minimum energy paths

The Journal of chemical physics, 2008-04, Vol.128 (13), p.134106-134106-10

2008

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Selectivity for ethanol partial oxidation: the unique chemistry of single-atom alloy catalysts on Au, Ag, and Cu(111)

Journal of materials chemistry. A, Materials for energy and sustainability, 2019, Vol.7 (41), p.23868-23877

2019

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Solid-state dimer method for calculating solid-solid phase transitions

The Journal of chemical physics, 2014-05, Vol.140 (17), p.174104-174104

2014

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Detection of CO2 •– in the Electrochemical Reduction of Carbon Dioxide in N,N‑Dimethylformamide by Scanning Electrochemical Microscopy

Journal of the American Chemical Society, 2017-12, Vol.139 (51), p.18552-18557

2017

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A generalized solid-state nudged elastic band method

The Journal of chemical physics, 2012-02, Vol.136 (7), p.074103-074103-8

2012

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Highly reversible oxygen redox in layered compounds enabled by surface polyanions

Nature communications, 2020-07, Vol.11 (1), p.3411-3411, Article 3411

2020

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Lithium Insertion in Nanostructured TiO2(B) Architectures

Accounts of chemical research, 2013-05, Vol.46 (5), p.1104-1112

2013

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Unification of algorithms for minimum mode optimization

The Journal of chemical physics, 2014-01, Vol.140 (4), p.044115-044115

2014

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Iridium single atoms incorporated in Co3O4 efficiently catalyze the oxygen evolution in acidic conditions

Nature communications, 2022-12, Vol.13 (1), p.7754-12, Article 7754

2022

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CO Adsorption-Driven Surface Segregation of Pd on Au/Pd Bimetallic Surfaces: Role of Defects and Effect on CO Oxidation

ACS catalysis, 2013-11, Vol.3 (11), p.2541-2546

2013

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A fast and robust algorithm for Bader decomposition of charge density

Computational materials science, 2006-06, Vol.36 (3), p.354-360

2006

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Removal of Interstitial H2O in Hexacyanometallates for a Superior Cathode of a Sodium-Ion Battery

Journal of the American Chemical Society, 2015-02, Vol.137 (7), p.2658-2664

2015

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Charge redistribution in core-shell nanoparticles to promote oxygen reduction

The Journal of chemical physics, 2009-05, Vol.130 (19), p.194504-194504-6

2009

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Tuning the Catalytic Preference of Ruthenium Catalysts for Nitrogen Reduction by Atomic Dispersion

Advanced functional materials, 2020-02, Vol.30 (6), p.n/a

2020

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Computational screening of core@shell nanoparticles for the hydrogen evolution and oxygen reduction reactions

The Journal of chemical physics, 2016-12, Vol.145 (24), p.244708-244708

2016

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Theory-guided design of catalytic materials using scaling relationships and reactivity descriptors

Nature reviews. Materials, 2019-12, Vol.4 (12), p.792-804

2019

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Effects of ensembles, ligand, and strain on adsorbate binding to alloy surfaces

Identification of Active Sites of Pure and Nitrogen-Doped Carbon Materials for Oxygen Reduction Reaction Using Constant-Potential Calculations

Dehydrogenation Selectivity of Ethanol on Close-Packed Transition Metal Surfaces: A Computational Study of Monometallic, Pd/Au, and Rh/Au Catalysts

CO Oxidation Mechanism on CeO2-Supported Au Nanoparticles

Atomic-Scale Mechanisms of Electrochemical Pt Dissolution

Kinetic Monte Carlo Study of Li Intercalation in LiFePO4

Calculations of CO Oxidation over a Au/TiO2 Catalyst: A Study of Active Sites, Catalyst Deactivation, and Moisture Effects

CO Oxidation at the Interface of Au Nanoclusters and the Stepped-CeO2(111) Surface by the Mars–van Krevelen Mechanism

Paths to which the nudged elastic band converges

Optimization methods for finding minimum energy paths

Selectivity for ethanol partial oxidation: the unique chemistry of single-atom alloy catalysts on Au, Ag, and Cu(111)

Solid-state dimer method for calculating solid-solid phase transitions

Detection of CO2 •– in the Electrochemical Reduction of Carbon Dioxide in N,N‑Dimethylformamide by Scanning Electrochemical Microscopy

A generalized solid-state nudged elastic band method

Highly reversible oxygen redox in layered compounds enabled by surface polyanions

Lithium Insertion in Nanostructured TiO2(B) Architectures

Unification of algorithms for minimum mode optimization

Iridium single atoms incorporated in Co3O4 efficiently catalyze the oxygen evolution in acidic conditions

CO Adsorption-Driven Surface Segregation of Pd on Au/Pd Bimetallic Surfaces: Role of Defects and Effect on CO Oxidation

A fast and robust algorithm for Bader decomposition of charge density

Removal of Interstitial H2O in Hexacyanometallates for a Superior Cathode of a Sodium-Ion Battery

Charge redistribution in core-shell nanoparticles to promote oxygen reduction

Tuning the Catalytic Preference of Ruthenium Catalysts for Nitrogen Reduction by Atomic Dispersion

Computational screening of core@shell nanoparticles for the hydrogen evolution and oxygen reduction reactions

Theory-guided design of catalytic materials using scaling relationships and reactivity descriptors

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