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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, , Vol.16 (2), p.225-229

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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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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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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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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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Unlocking synergy in bimetallic catalysts by core-shell design

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

2021

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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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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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On the Accuracy of Density Functional Theory in Zeolite Catalysis

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

2019

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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 ed.), 2020-06, Vol.59 (26), p.10514-10518

International ed. in English, 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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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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A systematic study of metal-supported boron nitride materials for the oxygen reduction reaction

Physical chemistry chemical physics : PCCP, 2015-01, Vol.17 (19), p.12722-12727

2015

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Theoretical, spectroscopic, and mechanistic studies on transition-metal dinitrogen complexes: Implications to reactivity and relevance to the nitrogenase problem

Journal of computational chemistry, 2006-09, Vol.27 (12), p.1278-1291

2006

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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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Effect of Boron Modifications of Palladium Catalysts for the Production of Hydrogen from Formic Acid

ACS catalysis, 2015-11, Vol.5 (11), p.6579-6586

2015

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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

Assessing the reliability of calculated catalytic ammonia synthesis rates

Theoretical Analysis of Transition-Metal Catalysts for Formic Acid Decomposition

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

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

The Stability of Copper Oxo Species in Zeolite Frameworks

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

Unlocking synergy in bimetallic catalysts by core-shell design

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

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

On the Accuracy of Density Functional Theory in Zeolite Catalysis

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

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

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

A systematic study of metal-supported boron nitride materials for the oxygen reduction reaction

Theoretical, spectroscopic, and mechanistic studies on transition-metal dinitrogen complexes: Implications to reactivity and relevance to the nitrogenase problem

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

Effect of Boron Modifications of Palladium Catalysts for the Production of Hydrogen from Formic Acid

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