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Catalytic (de)hydrogenation promoted by non-precious metals - Co, Fe and Mn: recent advances in an emerging field

Chemical Society reviews, 2018-01, Vol.47 (4), p.1459-1483

2018

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Toward the Balance between the Reductionist and Systems Approaches in Computational Catalysis: Model versus Method Accuracy for the Description of Catalytic Systems

ACS catalysis, 2017-07, Vol.7 (7), p.4230-4234

Pidko, Evgeny A

2017

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The Nature and Catalytic Function of Cation Sites in Zeolites: a Computational Perspective

ChemCatChem, 2019-01, Vol.11 (1), p.134-156

2019

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Engineering of Transition Metal Catalysts Confined in Zeolites

Chemistry of materials, 2018-05, Vol.30 (10), p.3177-3198

2018

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Intrinsic Facet‐Dependent Reactivity of Well‐Defined BiOBr Nanosheets on Photocatalytic Water Splitting

Angewandte Chemie International Edition, 2020-04, Vol.59 (16), p.6590-6595

International ed. in English, 2020

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Computational Approach to Molecular Catalysis by 3d Transition Metals: Challenges and Opportunities

Chemical reviews, 2019-02, Vol.119 (4), p.2453-2523

2019

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Fuelling the hydrogen economy: Scale-up of an integrated formic acid-to-power system

International journal of hydrogen energy, 2019-11, Vol.44 (53), p.28533-28541

2019

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Mechanistic Complexity of Methane Oxidation with H2O2 by Single-Site Fe/ZSM‑5 Catalyst

ACS catalysis, 2018-09, Vol.8 (9), p.7961-7972

2018

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Towards operando computational modeling in heterogeneous catalysis

Chemical Society reviews, 2018-11, Vol.47 (22), p.837-8348

2018

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Heterogeneous and homogeneous catalysis for the hydrogenation of carboxylic acid derivatives: history, advances and future directions

Chemical Society reviews, 2015-06, Vol.44 (11), p.388-3833

2015

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Strategies for the Direct Catalytic Valorization of Methane Using Heterogeneous Catalysis: Challenges and Opportunities

ACS catalysis, 2016-05, Vol.6 (5), p.2965-2981

2016

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ReNeGate: A Reaction Network Graph-Theoretical Tool for Automated Mechanistic Studies in Computational Homogeneous Catalysis

Journal of chemical theory and computation, 2022-12, Vol.18 (12), p.7470-7482

2022

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MACE: Automated Assessment of Stereochemistry of Transition Metal Complexes and Its Applications in Computational Catalysis

Journal of chemical theory and computation, 2024-03, Vol.20 (5), p.2313-2320

2024

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Single-site trinuclear copper oxygen clusters in mordenite for selective conversion of methane to methanol

Nature communications, 2015-06, Vol.6 (1), p.7546-7546, Article 7546

2015

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Understanding the Effect of Crystalline Structural Transformation for Lead‐Free Inorganic Halide Perovskites

Advanced materials (Weinheim), 2020-08, Vol.32 (31), p.e2002137-n/a

2020

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Modeling the electrical double layer to understand the reaction environment in a CO2 electrocatalytic system

Energy & environmental science, 2019-11, Vol.12 (11), p.3380-3389

2019

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Solvent-mediated outer-sphere CO2 electro-reduction mechanism over the Ag111 surface

Chemical science (Cambridge), 2022-03, Vol.13 (13), p.3803-3808

2022

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HiREX: High-Throughput Reactivity Exploration for Extended Databases of Transition-Metal Catalysts

Journal of chemical information and modeling, 2023-10, Vol.63 (19), p.6081-6094

2023

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Performance of homogeneous catalysts viewed in dynamics

Chemical communications (Cambridge, England), 2023-02, Vol.59 (13), p.1757-1768

2023

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Stable Mo/HZSM-5 methane dehydroaromatization catalysts optimized for high-temperature calcination-regeneration

Journal of catalysis, 2017-02, Vol.346, p.125-133

2017

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Stability and reactivity of copper oxo-clusters in ZSM-5 zeolite for selective methane oxidation to methanol

Journal of catalysis, 2016-06, Vol.338, p.305-312

2016

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Unraveling reaction networks behind the catalytic oxidation of methane with H2O2 over a mixed-metal MIL-53(Al,Fe) MOF catalyst

Chemical science (Cambridge), 2018-09, Vol.9 (33), p.6765-6773

2018

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Mechanistic investigation of benzene esterification by K2CO3/TiO2: the catalytic role of the multifunctional interface

Chemical communications (Cambridge, England), 2021-08, Vol.57 (64), p.7890-7893

2021

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Robust and efficient hydrogenation of carbonyl compounds catalysed by mixed donor Mn(I) pincer complexes

Nature communications, 2021-01, Vol.12 (1), p.12-12, Article 12

2021

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Confined Carbon Mediating Dehydroaromatization of Methane over Mo/ZSM‐5

Angewandte Chemie (International ed.), 2018-01, Vol.57 (4), p.1016-1020

International ed. in English, 2018

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Catalytic (de)hydrogenation promoted by non-precious metals - Co, Fe and Mn: recent advances in an emerging field

Toward the Balance between the Reductionist and Systems Approaches in Computational Catalysis: Model versus Method Accuracy for the Description of Catalytic Systems

The Nature and Catalytic Function of Cation Sites in Zeolites: a Computational Perspective

Engineering of Transition Metal Catalysts Confined in Zeolites

Intrinsic Facet‐Dependent Reactivity of Well‐Defined BiOBr Nanosheets on Photocatalytic Water Splitting

Computational Approach to Molecular Catalysis by 3d Transition Metals: Challenges and Opportunities

Fuelling the hydrogen economy: Scale-up of an integrated formic acid-to-power system

Mechanistic Complexity of Methane Oxidation with H2O2 by Single-Site Fe/ZSM‑5 Catalyst

Towards operando computational modeling in heterogeneous catalysis

Heterogeneous and homogeneous catalysis for the hydrogenation of carboxylic acid derivatives: history, advances and future directions

Strategies for the Direct Catalytic Valorization of Methane Using Heterogeneous Catalysis: Challenges and Opportunities

ReNeGate: A Reaction Network Graph-Theoretical Tool for Automated Mechanistic Studies in Computational Homogeneous Catalysis

MACE: Automated Assessment of Stereochemistry of Transition Metal Complexes and Its Applications in Computational Catalysis

Single-site trinuclear copper oxygen clusters in mordenite for selective conversion of methane to methanol

Understanding the Effect of Crystalline Structural Transformation for Lead‐Free Inorganic Halide Perovskites

Modeling the electrical double layer to understand the reaction environment in a CO2 electrocatalytic system

Solvent-mediated outer-sphere CO2 electro-reduction mechanism over the Ag111 surface

HiREX: High-Throughput Reactivity Exploration for Extended Databases of Transition-Metal Catalysts

Performance of homogeneous catalysts viewed in dynamics

Stable Mo/HZSM-5 methane dehydroaromatization catalysts optimized for high-temperature calcination-regeneration

Stability and reactivity of copper oxo-clusters in ZSM-5 zeolite for selective methane oxidation to methanol

Unraveling reaction networks behind the catalytic oxidation of methane with H2O2 over a mixed-metal MIL-53(Al,Fe) MOF catalyst

Mechanistic investigation of benzene esterification by K2CO3/TiO2: the catalytic role of the multifunctional interface

Robust and efficient hydrogenation of carbonyl compounds catalysed by mixed donor Mn(I) pincer complexes

Confined Carbon Mediating Dehydroaromatization of Methane over Mo/ZSM‐5

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