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Unravelling CO2 Reduction Reaction Intermediates on High Entropy Alloy Catalysts: An Interpretable Machine Learning Approach to Establish Scaling Relations

Chemistry : a European journal, 2024-01, Vol.30 (6), p.e202302679-n/a

2024

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Computational Screening of First-Row Transition-Metal Based Alloy CatalystsLigand Induced N2 Reduction Reaction Selectivity

ACS Physical Chemistry Au, 2022-03, Vol.2 (2), p.125-135

2022

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Machine Learning-Driven High-Throughput Screening of Alloy-Based Catalysts for Selective CO2 Hydrogenation to Methanol

ACS applied materials & interfaces, 2021-12, Vol.13 (47), p.56151-56163

2021

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Machine Learning Assisted Exploration of High Entropy Alloy-Based Catalysts for Selective CO2 Reduction to Methanol

The journal of physical chemistry letters, 2022-06, Vol.13 (25), p.5991-6002

2022

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Machine Learning Assisted Exploration of High Entropy Alloy-Based Catalysts for Selective CO 2 Reduction to Methanol

The journal of physical chemistry letters, 2022-06, Vol.13 (25), p.5991-6002

2022

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Guest-Induced Ultrasensitive Detection of Multiple Toxic Organics and Fe3+ Ions in a Strategically Designed and Regenerative Smart Fluorescent Metal–Organic Framework

ACS applied materials & interfaces, 2019-03, Vol.11 (9), p.9042-9053

2019

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Identifying the preferential pathways of CO2 capture and hydrogenation to methanol over an Mn(i)–PNP catalyst: a computational study

Dalton transactions : an international journal of inorganic chemistry, 2021-07, Vol.50 (27), p.9598-9609

2021

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Band Edge Engineering of 2D Perovskite Structures through Spacer Cation Engineering for Solar Cell Applications

Journal of physical chemistry. C, 2022-06, Vol.126 (23), p.9937-9947

2022

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Computational insights into electrocatalytic CO2 reduction facilitated by Mn(I) half sandwich-based catalysts: Role of substitution and solvent

Electrochimica acta, 2021-01, Vol.366, p.137463, Article 137463

2021

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Mechanistic exploration of CO2 conversion to dimethoxymethane (DMM) using transition metal (Co, Ru) catalysts: an energy span model

Physical chemistry chemical physics : PCCP, 2022-04, Vol.24 (14), p.8387-8397

2022

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Identifying the preferential pathways of CO 2 capture and hydrogenation to methanol over an Mn( i )–PNP catalyst: a computational study

Dalton transactions : an international journal of inorganic chemistry, 2021-07, Vol.50 (27), p.9598-9609

2021

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Classification of Adsorbed Hydrocarbons Based on Bonding Configurations of the Adsorbates and Surface Site Stabilities

ACS catalysis, 2023-10, Vol.13 (20), p.13663-13671

2023

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Rational Designing of Bimetallic/Trimetallic Hydrogen Evolution Reaction Catalysts Using Supervised Machine Learning

The journal of physical chemistry letters, 2022-08, Vol.13 (32), p.7583-7593

2022

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Mechanistic exploration of CO conversion to dimethoxymethane (DMM) using transition metal (Co, Ru) catalysts: an energy span model

Physical chemistry chemical physics : PCCP, 2022-04, Vol.24 (14), p.8387-8397

2022

Volltextzugriff (PDF)

Mechanistic exploration of CO 2 conversion to dimethoxymethane (DMM) using transition metal (Co, Ru) catalysts: an energy span model

Physical chemistry chemical physics : PCCP, 2022-04, Vol.24 (14), p.8387-8397

2022

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Organic additive for the selective C2-product formation on Cu(100): a density functional theory mechanistic study

Catalysis science & technology, 2023-09, Vol.13 (18), p.5365-5373

2023

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Unraveling the catalytically preferential pathway between the direct and indirect hydrogenation of CO2 to CH3OH using N-heterocyclic carbene-based Mn(i) catalysts: a theoretical approach

Catalysis science & technology, 2021-01, Vol.11 (4), p.1375-1385

2021

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Antibiotic-triggered reversible luminescence switching in amine-grafted mixed-linker MOF: exceptional turn-on and ultrafast nanomolar detection of sulfadiazine and adenosine monophosphate with molecular keypad lock functionality

Journal of materials chemistry. A, Materials for energy and sustainability, 2019, Vol.7 (33), p.19471-19484

2019

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Organic additive for the selective C-product formation on Cu(100): a density functional theory mechanistic study

Catalysis science & technology, 2023-09, Vol.13 (18), p.5365-5373

2023

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Organic additive for the selective C 2 -product formation on Cu(100): a density functional theory mechanistic study

Catalysis science & technology, 2023-09, Vol.13 (18), p.5365-5373

2023

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Ga and Zn Atom-Doped CuAl2O4(111) Surface-Catalyzed CO2 Conversion to Dimethyl Ether: Importance of Acidic Sites

Journal of physical chemistry. C, 2022-12, Vol.126 (51), p.21628-21637

2022

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Machine Learning-Driven High-Throughput Screening of Alloy-Based Catalysts for Selective CO 2 Hydrogenation to Methanol

ACS applied materials & interfaces, 2021-12, Vol.13 (47), p.56151-56163

2021

Volltextzugriff (PDF)

Unravelling CO 2 Reduction Reaction Intermediates on High Entropy Alloy Catalysts: An Interpretable Machine Learning Approach to Establish Scaling Relations

Chemistry : a European journal, 2024-01, Vol.30 (6), p.e202302679

2024

Volltextzugriff (PDF)

Energy level alignments between organic and inorganic layers in 2D layered perovskites: conjugation vs . substituent

Nanoscale, 2023-05, Vol.15 (17), p.7962-7970

2023

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Developments of the heterogeneous and homogeneous CO2 hydrogenation to value-added C2+-based hydrocarbons and oxygenated products

Coordination chemistry reviews, 2022-11, Vol.471, p.214737, Article 214737

2022

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Unravelling CO2 Reduction Reaction Intermediates on High Entropy Alloy Catalysts: An Interpretable Machine Learning Approach to Establish Scaling Relations

Computational Screening of First-Row Transition-Metal Based Alloy CatalystsLigand Induced N2 Reduction Reaction Selectivity

Machine Learning-Driven High-Throughput Screening of Alloy-Based Catalysts for Selective CO2 Hydrogenation to Methanol

Machine Learning Assisted Exploration of High Entropy Alloy-Based Catalysts for Selective CO2 Reduction to Methanol

Machine Learning Assisted Exploration of High Entropy Alloy-Based Catalysts for Selective CO 2 Reduction to Methanol

Guest-Induced Ultrasensitive Detection of Multiple Toxic Organics and Fe3+ Ions in a Strategically Designed and Regenerative Smart Fluorescent Metal–Organic Framework

Identifying the preferential pathways of CO2 capture and hydrogenation to methanol over an Mn(i)–PNP catalyst: a computational study

Band Edge Engineering of 2D Perovskite Structures through Spacer Cation Engineering for Solar Cell Applications

Computational insights into electrocatalytic CO2 reduction facilitated by Mn(I) half sandwich-based catalysts: Role of substitution and solvent

Mechanistic exploration of CO2 conversion to dimethoxymethane (DMM) using transition metal (Co, Ru) catalysts: an energy span model

Identifying the preferential pathways of CO 2 capture and hydrogenation to methanol over an Mn( i )–PNP catalyst: a computational study

Classification of Adsorbed Hydrocarbons Based on Bonding Configurations of the Adsorbates and Surface Site Stabilities

Rational Designing of Bimetallic/Trimetallic Hydrogen Evolution Reaction Catalysts Using Supervised Machine Learning

Mechanistic exploration of CO conversion to dimethoxymethane (DMM) using transition metal (Co, Ru) catalysts: an energy span model

Mechanistic exploration of CO 2 conversion to dimethoxymethane (DMM) using transition metal (Co, Ru) catalysts: an energy span model

Organic additive for the selective C2-product formation on Cu(100): a density functional theory mechanistic study

Unraveling the catalytically preferential pathway between the direct and indirect hydrogenation of CO2 to CH3OH using N-heterocyclic carbene-based Mn(i) catalysts: a theoretical approach

Antibiotic-triggered reversible luminescence switching in amine-grafted mixed-linker MOF: exceptional turn-on and ultrafast nanomolar detection of sulfadiazine and adenosine monophosphate with molecular keypad lock functionality

Organic additive for the selective C-product formation on Cu(100): a density functional theory mechanistic study

Organic additive for the selective C 2 -product formation on Cu(100): a density functional theory mechanistic study

Ga and Zn Atom-Doped CuAl2O4(111) Surface-Catalyzed CO2 Conversion to Dimethyl Ether: Importance of Acidic Sites

Machine Learning-Driven High-Throughput Screening of Alloy-Based Catalysts for Selective CO 2 Hydrogenation to Methanol

Unravelling CO 2 Reduction Reaction Intermediates on High Entropy Alloy Catalysts: An Interpretable Machine Learning Approach to Establish Scaling Relations

Energy level alignments between organic and inorganic layers in 2D layered perovskites: conjugation vs . substituent

Developments of the heterogeneous and homogeneous CO2 hydrogenation to value-added C2+-based hydrocarbons and oxygenated products

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