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From the Sabatier principle to a predictive theory of transition-metal heterogeneous catalysis

Journal of catalysis, 2015-08, Vol.328 (C), p.36-42

2015

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Density functional theory in surface chemistry and catalysis

Proceedings of the National Academy of Sciences - PNAS, 2011-01, Vol.108 (3), p.937-943

2011

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Fundamental Concepts in Heterogeneous Catalysis

1, 2014

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Understanding activity trends in electrochemical water oxidation to form hydrogen peroxide

Nature communications, 2017-09, Vol.8 (1), p.701-6, Article 701

2017

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Exploring the limits: A low-pressure, low-temperature Haber–Bosch process

Chemical physics letters, 2014-04, Vol.598 (C), p.108-112

2014

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Understanding trends in C–H bond activation in heterogeneous catalysis

Nature materials, 2016-10, Vol.16 (2), p.225-229

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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Assessing the reliability of calculated catalytic ammonia synthesis rates

Science (American Association for the Advancement of Science), 2014-07, Vol.345 (6193), p.197-200

2014

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Theoretical Analysis of Transition-Metal Catalysts for Formic Acid Decomposition

ACS catalysis, 2014-04, Vol.4 (4), p.1226-1233

2014

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Unlocking synergy in bimetallic catalysts by core–shell design

Nature materials, 2021-09, Vol.20 (9), p.1216-1220

2021

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Discovery of a Ni-Ga catalyst for carbon dioxide reduction to methanol

Nature chemistry, 2014-04, Vol.6 (4), p.320-324

2014

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Monocopper Active Site for Partial Methane Oxidation in Cu-Exchanged 8MR Zeolites

ACS catalysis, 2016-10, Vol.6 (10), p.6531-6536

2016

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Unraveling the Mechanism of the Initiation Reaction of the Methanol to Olefins Process Using ab Initio and DFT Calculations

ACS catalysis, 2017-11, Vol.7 (11), p.7987-7994

2017

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The Stability of Copper Oxo Species in Zeolite Frameworks

European journal of inorganic chemistry, 2016-04, Vol.2016 (10), p.1514-1520

2016

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Cation-exchanged zeolites for the selective oxidation of methane to methanol

Catalysis science & technology, 2018, Vol.8 (1), p.114-123

2018

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On the Accuracy of Density Functional Theory in Zeolite Catalysis

ChemCatChem, 2019-09, Vol.11 (17), p.4368-4376

2019

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Metal-Specific Reactivity in Single-Atom Catalysts: CO Oxidation on 4d and 5d Transition Metals Atomically Dispersed on MgO

Journal of the American Chemical Society, 2020-09, Vol.142 (35), p.14890-14902

2020

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Interplay of Electronic and Steric Effects to Yield Low‐Temperature CO Oxidation at Metal Single Sites in Defect‐Engineered HKUST‐1

Angewandte Chemie International Edition, 2020-06, Vol.59 (26), p.10514-10518

International ed. in English, 2020

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Tracking the formation, fate and consequence for catalytic activity of Pt single sites on CeO2

Nature catalysis, 2020-10, Vol.3 (10), p.824-833

2020

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The Mechanism of CO and CO2 Hydrogenation to Methanol over Cu-Based Catalysts

ChemCatChem, 2015-04, Vol.7 (7), p.1105-1111

2015

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Effect of Impurities on the Initiation of the Methanol-to-Olefins Process: Kinetic Modeling Based on Ab Initio Rate Constants

Catalysis letters, 2021-09, Vol.151 (9), p.2595-2602

2021

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Structure effects on the energetics of the electrochemical reduction of CO2 by copper surfaces

Surface science, 2011-08, Vol.605 (15-16), p.1354-1359

2011

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On the effect of coverage-dependent adsorbate–adsorbate interactions for CO methanation on transition metal surfaces

Journal of catalysis, 2013-11, Vol.307 (C), p.275-282

2013

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Identification of Non-Precious Metal Alloy Catalysts for Selective Hydrogenation of Acetylene

Science (American Association for the Advancement of Science), 2008-06, Vol.320 (5881), p.1320-1322

2008

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CO hydrogenation to methanol on Cu–Ni catalysts: Theory and experiment

Journal of catalysis, 2012-09, Vol.293 (C), p.51-60

2012

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From the Sabatier principle to a predictive theory of transition-metal heterogeneous catalysis

Density functional theory in surface chemistry and catalysis

Fundamental Concepts in Heterogeneous Catalysis

Understanding activity trends in electrochemical water oxidation to form hydrogen peroxide

Exploring the limits: A low-pressure, low-temperature Haber–Bosch process

Understanding trends in C–H bond activation in heterogeneous catalysis

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

Assessing the reliability of calculated catalytic ammonia synthesis rates

Theoretical Analysis of Transition-Metal Catalysts for Formic Acid Decomposition

Unlocking synergy in bimetallic catalysts by core–shell design

Discovery of a Ni-Ga catalyst for carbon dioxide reduction to methanol

Monocopper Active Site for Partial Methane Oxidation in Cu-Exchanged 8MR Zeolites

Unraveling the Mechanism of the Initiation Reaction of the Methanol to Olefins Process Using ab Initio and DFT Calculations

The Stability of Copper Oxo Species in Zeolite Frameworks

Cation-exchanged zeolites for the selective oxidation of methane to methanol

On the Accuracy of Density Functional Theory in Zeolite Catalysis

Metal-Specific Reactivity in Single-Atom Catalysts: CO Oxidation on 4d and 5d Transition Metals Atomically Dispersed on MgO

Interplay of Electronic and Steric Effects to Yield Low‐Temperature CO Oxidation at Metal Single Sites in Defect‐Engineered HKUST‐1

Tracking the formation, fate and consequence for catalytic activity of Pt single sites on CeO2

The Mechanism of CO and CO2 Hydrogenation to Methanol over Cu-Based Catalysts

Effect of Impurities on the Initiation of the Methanol-to-Olefins Process: Kinetic Modeling Based on Ab Initio Rate Constants

Structure effects on the energetics of the electrochemical reduction of CO2 by copper surfaces

On the effect of coverage-dependent adsorbate–adsorbate interactions for CO methanation on transition metal surfaces

Identification of Non-Precious Metal Alloy Catalysts for Selective Hydrogenation of Acetylene

CO hydrogenation to methanol on Cu–Ni catalysts: Theory and experiment

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