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Toward Fast and Reliable Potential Energy Surfaces for Metallic Pt Clusters by Hierarchical Delta Neural Networks

Journal of chemical theory and computation, 2019-10, Vol.15 (10), p.5614-5627

2019

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Atomically Dispersed Pt1–Polyoxometalate Catalysts: How Does Metal–Support Interaction Affect Stability and Hydrogenation Activity?

Journal of the American Chemical Society, 2019-05, Vol.141 (20), p.8185-8197

2019

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Rh single atoms on TiO2 dynamically respond to reaction conditions by adapting their site

Nature communications, 2019-10, Vol.10 (1), p.1-10, Article 4488

2019

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Finding optimal surface sites on heterogeneous catalysts by counting nearest neighbors

Science (American Association for the Advancement of Science), 2015-10, Vol.350 (6257), p.185-189

2015

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Identification of active catalysts for the acceptorless dehydrogenation of alcohols to carbonyls

Nature communications, 2021-08, Vol.12 (1), p.5100-5100, Article 5100

2021

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Molecular adsorption at Pt(111). How accurate are DFT functionals?

Physical chemistry chemical physics : PCCP, 2015-01, Vol.17 (43), p.28921-28930

2015

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Semiconductors Used in Photovoltaic and Photocatalytic Devices: Assessing Fundamental Properties from DFT

Journal of physical chemistry. C, 2014-03, Vol.118 (12), p.5997-6008

2014

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Solvation free energies for periodic surfaces: comparison of implicit and explicit solvation models

Physical chemistry chemical physics : PCCP, 2016-01, Vol.18 (46), p.31850-31861

2016

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Dual redox mediators accelerate the electrochemical kinetics of lithium-sulfur batteries

Nature communications, 2020-10, Vol.11 (1), p.5215-5215, Article 5215

2020

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Decoding reactive structures in dilute alloy catalysts

Nature communications, 2022-02, Vol.13 (1), p.832-832, Article 832

2022

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Key Role of Anionic Doping for H2 Production from Formic Acid on Pd(111)

ACS catalysis, 2017-03, Vol.7 (3), p.1955-1959

2017

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The impact of finite temperature on the coordination of Cu cations in the zeolite SSZ-13

Catalysis today, 2016-06, Vol.267, p.41-46

2016

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Catalysis and Surface Organometallic Chemistry: A View from Theory and Simulations

Chemical reviews, 2010-03, Vol.110 (3), p.1788-1806

2010

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Modeling the adsorption of short alkanes in the zeolite SSZ-13 using “van der Waals” DFT exchange correlation functionals: Understanding the advantages and limitations of such functionals

The Journal of chemical physics, 2014-04, Vol.140 (15)

2014

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Evaluating the Risk of C–C Bond Formation during Selective Hydrogenation of Acetylene on Palladium

ACS catalysis, 2018-03, Vol.8 (3), p.1662-1671

2018

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Fast Prediction of Selectivity in Heterogeneous Catalysis from Extended Brønsted-Evans-Polanyi Relations: A Theoretical Insight

Angewandte Chemie (International ed.), 2009-11, Vol.48 (47), p.8978-8980

2009

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Evolution of Metastable Structures at Bimetallic Surfaces from Microscopy and Machine-Learning Molecular Dynamics

Journal of the American Chemical Society, 2020-09, Vol.142 (37), p.15907-15916

2020

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Metastable Structures in Cluster Catalysis from First-Principles: Structural Ensemble in Reaction Conditions and Metastability Triggered Reactivity

Journal of the American Chemical Society, 2018-02, Vol.140 (8), p.2812-2820

2018

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Critical Role of the Semiconductor–Electrolyte Interface in Photocatalytic Performance for Water-Splitting Reactions Using Ta3N5 Particles

Chemistry of materials, 2014-08, Vol.26 (16), p.4812-4825

2014

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Mononuclear Fe in N-doped carbon: computational elucidation of active sites for electrochemical oxygen reduction and oxygen evolution reactions

Catalysis science & technology, 2020-01, Vol.1 (4), p.16-114

2020

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Computationally Exploring Confinement Effects in the Methane-to-Methanol Conversion Over Iron-Oxo Centers in Zeolites

ACS catalysis, 2016-12, Vol.6 (12), p.8404-8409

2016

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Automated Detection and Characterization of Surface Restructuring Events in Bimetallic Catalysts

Journal of physical chemistry. C, 2019-06, Vol.123 (26), p.16332-16344

2019

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Avoiding dendrite formation by confining lithium deposition underneath Li–Sn coatings

Journal of materials research, 2021-03, Vol.36 (4), p.797-811

2021

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C–H versus O–H Bond Dissociation for Alcohols on a Rh(111) Surface: A Strong Assistance from Hydrogen Bonded Neighbors

ACS catalysis, 2011-10, Vol.1 (10), p.1430-1440

2011

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Facilitating hydrogen atom migration via a dense phase on palladium islands to a surrounding silver surface

Proceedings of the National Academy of Sciences - PNAS, 2020-09, Vol.117 (37), p.22657-22664

2020

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Toward Fast and Reliable Potential Energy Surfaces for Metallic Pt Clusters by Hierarchical Delta Neural Networks

Atomically Dispersed Pt1–Polyoxometalate Catalysts: How Does Metal–Support Interaction Affect Stability and Hydrogenation Activity?

Rh single atoms on TiO2 dynamically respond to reaction conditions by adapting their site

Finding optimal surface sites on heterogeneous catalysts by counting nearest neighbors

Identification of active catalysts for the acceptorless dehydrogenation of alcohols to carbonyls

Molecular adsorption at Pt(111). How accurate are DFT functionals?

Semiconductors Used in Photovoltaic and Photocatalytic Devices: Assessing Fundamental Properties from DFT

Solvation free energies for periodic surfaces: comparison of implicit and explicit solvation models

Dual redox mediators accelerate the electrochemical kinetics of lithium-sulfur batteries

Decoding reactive structures in dilute alloy catalysts

Key Role of Anionic Doping for H2 Production from Formic Acid on Pd(111)

The impact of finite temperature on the coordination of Cu cations in the zeolite SSZ-13

Catalysis and Surface Organometallic Chemistry: A View from Theory and Simulations

Modeling the adsorption of short alkanes in the zeolite SSZ-13 using “van der Waals” DFT exchange correlation functionals: Understanding the advantages and limitations of such functionals

Evaluating the Risk of C–C Bond Formation during Selective Hydrogenation of Acetylene on Palladium

Fast Prediction of Selectivity in Heterogeneous Catalysis from Extended Brønsted-Evans-Polanyi Relations: A Theoretical Insight

Evolution of Metastable Structures at Bimetallic Surfaces from Microscopy and Machine-Learning Molecular Dynamics

Metastable Structures in Cluster Catalysis from First-Principles: Structural Ensemble in Reaction Conditions and Metastability Triggered Reactivity

Critical Role of the Semiconductor–Electrolyte Interface in Photocatalytic Performance for Water-Splitting Reactions Using Ta3N5 Particles

Mononuclear Fe in N-doped carbon: computational elucidation of active sites for electrochemical oxygen reduction and oxygen evolution reactions

Computationally Exploring Confinement Effects in the Methane-to-Methanol Conversion Over Iron-Oxo Centers in Zeolites

Automated Detection and Characterization of Surface Restructuring Events in Bimetallic Catalysts

Avoiding dendrite formation by confining lithium deposition underneath Li–Sn coatings

C–H versus O–H Bond Dissociation for Alcohols on a Rh(111) Surface: A Strong Assistance from Hydrogen Bonded Neighbors

Facilitating hydrogen atom migration via a dense phase on palladium islands to a surrounding silver surface

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