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SingleNN: Modified Behler–Parrinello Neural Network with Shared Weights for Atomistic Simulations with Transferability
SingleNN: Modified Behler–Parrinello Neural Network with Shared Weights for Atomistic Simulations with Transferability
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SingleNN: Modified Behler–Parrinello Neural Network with Shared Weights for Atomistic Simulations with Transferability

Liu, Mingjie ; Kitchin, John R

Journal of physical chemistry. C, 2020-08, Vol.124 (32), p.17811-17818 [Periódico revisado por pares]

United States: American Chemical Society

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12
Configurational correlations in the coverage dependent adsorption energies of oxygen atoms on late transition metal fcc(111) surfaces
Configurational correlations in the coverage dependent adsorption energies of oxygen atoms on late transition metal fcc(111) surfaces
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Configurational correlations in the coverage dependent adsorption energies of oxygen atoms on late transition metal fcc(111) surfaces

Miller, Spencer D ; İnoğlu, Nilay ; Kitchin, John R

The Journal of chemical physics, 2011-03, Vol.134 (10), p.104709-104709-7 [Periódico revisado por pares]

United States: American Institute of Physics

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13
Quantifying Uncertainty in Activity Volcano Relationships for Oxygen Reduction Reaction
Quantifying Uncertainty in Activity Volcano Relationships for Oxygen Reduction Reaction
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Quantifying Uncertainty in Activity Volcano Relationships for Oxygen Reduction Reaction

Deshpande, Siddharth ; Kitchin, John R ; Viswanathan, Venkatasubramanian

ACS catalysis, 2016-08, Vol.6 (8), p.5251-5259 [Periódico revisado por pares]

American Chemical Society

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14
Semi-grand canonical Monte Carlo simulation of the acrolein induced surface segregation and aggregation of AgPd with machine learning surrogate models
Semi-grand canonical Monte Carlo simulation of the acrolein induced surface segregation and aggregation of AgPd with machine learning surrogate models
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Semi-grand canonical Monte Carlo simulation of the acrolein induced surface segregation and aggregation of AgPd with machine learning surrogate models

Liu, Mingjie ; Yang, Yilin ; Kitchin, John R.

The Journal of chemical physics, 2021-04, Vol.154 (13), p.134701-134701 [Periódico revisado por pares]

United States: American Institute of Physics

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15
Machine-learning accelerated geometry optimization in molecular simulation
Machine-learning accelerated geometry optimization in molecular simulation
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Machine-learning accelerated geometry optimization in molecular simulation

Yang, Yilin ; Jiménez-Negrón, Omar A. ; Kitchin, John R.

The Journal of chemical physics, 2021-06, Vol.154 (23), p.234704-234704 [Periódico revisado por pares]

Melville: American Institute of Physics

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16
Effects of Concentration, Crystal Structure, Magnetism, and Electronic Structure Method on First-Principles Oxygen Vacancy Formation Energy Trends in Perovskites
Effects of Concentration, Crystal Structure, Magnetism, and Electronic Structure Method on First-Principles Oxygen Vacancy Formation Energy Trends in Perovskites
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Effects of Concentration, Crystal Structure, Magnetism, and Electronic Structure Method on First-Principles Oxygen Vacancy Formation Energy Trends in Perovskites

Curnan, Matthew T ; Kitchin, John R

Journal of physical chemistry. C, 2014-12, Vol.118 (49), p.28776-28790 [Periódico revisado por pares]

American Chemical Society

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17
Modeling palladium surfaces with density functional theory, neural networks and molecular dynamics
Modeling palladium surfaces with density functional theory, neural networks and molecular dynamics
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Modeling palladium surfaces with density functional theory, neural networks and molecular dynamics

Gao, Tianyu ; Kitchin, John R.

Catalysis today, 2018-08, Vol.312, p.132-140 [Periódico revisado por pares]

Elsevier B.V

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18
Modeling Segregation on AuPd(111) Surfaces with Density Functional Theory and Monte Carlo Simulations
Modeling Segregation on AuPd(111) Surfaces with Density Functional Theory and Monte Carlo Simulations
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Modeling Segregation on AuPd(111) Surfaces with Density Functional Theory and Monte Carlo Simulations

Boes, Jacob R ; Kitchin, John R

Journal of physical chemistry. C, 2017-02, Vol.121 (6), p.3479-3487 [Periódico revisado por pares]

American Chemical Society

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19
Effects of strain, d-band filling, and oxidation state on the bulk electronic structure of cubic 3d perovskites
Effects of strain, d-band filling, and oxidation state on the bulk electronic structure of cubic 3d perovskites
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Effects of strain, d-band filling, and oxidation state on the bulk electronic structure of cubic 3d perovskites

Akhade, Sneha A ; Kitchin, John R

The Journal of chemical physics, 2011-09, Vol.135 (10), p.104702-104702 [Periódico revisado por pares]

United States

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20
Simulating Segregation in a Ternary Cu–Pd–Au Alloy with Density Functional Theory, Machine Learning, and Monte Carlo Simulations
Simulating Segregation in a Ternary Cu–Pd–Au Alloy with Density Functional Theory, Machine Learning, and Monte Carlo Simulations
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Simulating Segregation in a Ternary Cu–Pd–Au Alloy with Density Functional Theory, Machine Learning, and Monte Carlo Simulations

Yang, Yilin ; Guo, Zhitao ; Gellman, Andrew J ; Kitchin, John R

Journal of physical chemistry. C, 2022-02, Vol.126 (4), p.1800-1808 [Periódico revisado por pares]

American Chemical Society

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