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One portfolio.
Different scientific roles.

Not every paper is computational catalysis. The Atlas distinguishes the core HCU programme, integrated experiment–computation, computational contributions to collaborators, and broader scientific collaborations.

133works in the export

2009–2026research timeline

10scientific families

37core or integrated works

20computational collaborations

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Core programme

HCU-led computational catalysis or materials-platform work.

Experiment–computation bridge

Studies connecting HCU calculations with experimental evidence.

Computational contribution

Calculations supporting collaborators, inside or outside catalysis.

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Experimental, energy-materials, process and review collaborations.

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2026Article2 citations

Bridging the Gap in Understanding the Mechanism of NH3 Formation During NO Reduction by CO in the Presence of H2O Over Rh/Al2O3 Catalysts: DFT Study

Wangphon, C., Khajondetchairit, P., Rittiruam, M. +6 co-authors

Catalytic materials & reactionsDFT

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2026↗

2025↗

One portfolio.
Different scientific roles.

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Why these papers belong together

Bridging the Gap in Understanding the Mechanism of NH3 Formation During NO Reduction by CO in the Presence of H2O Over Rh/Al2O3 Catalysts: DFT Study

Boosted water splitting with high entropy metal oxide–CeO2 heterostructure and redox additive

Bridging the Gap in Understanding the Mechanism of NH3 Formation During NO Reduction by CO in the Presence of H2O Over Rh/Al2O3 Catalysts: DFT Study

Why ionic conductivity does not predict durability: coordination–transport–interface design rules for sodium batteries across liquid and solid electrolytes

Dual HER-OER performance during alkaline water splitting found in CrMnFeCo-based high-entropy materials

Impact of Rutile TiO2 Morphology on the Physiochemical and Catalytic Properties of Ru Supported Catalysts in CO2 Methanation

Room Temperature Conversion of CO2 Into Graphitic Carbon Quantum Dots by Field-Induced Electron Localization at Ag Nanoparticles/Electric Double Layer Interface

Superior Fe-doped α-MnO2 bifunctional catalyst for zinc–air batteries: comparative analysis of cycle stability and performance in transition metal-doped α-MnO2 systems

Machine-learning-accelerated density functional theory screening of Cu-based high-entropy alloys for carbon dioxide reduction to ethylene

A comprehensive review of anodic TiO2 films as heterogeneous catalysts for photocatalytic and photoelectrocatalytic water disinfection

The development of configurational entropy formulation for high-entropy oxides: Review and outlook

Carbon dots as multifunctional additives in zinc-ion batteries: progress, challenges, and opportunities

Machine learning-accelerated density functional theory optimization of PtPd-based high-entropy alloys for hydrogen evolution catalysis

Self-assembled 3D-flowers of CoS2-MoS2@NGA grown on graphene aerogel: As an emerging reliable electrocatalyst for hydrogen production in alkaline and acidic medium

Unveiling the dynamic transformation of Cu species in high entropy oxides during the electrochemical nitrate reduction to ammonia

A combined DFT-Experimental study on FSP-made Ru/Ti-SiO2 catalysts for CO2 methanation

Generation of isolated Ti4+ sites via one-pot synthesis of mesoporous Ti-SBA-15 catalysts for high-performance oxidative desulfurization of dibenzothiophene

Tailoring oxygen vacancies in HfO2-x and constructing In2S3/HfO2-x/SnS2 dual direct Z-scheme heterojunctions for efficient visible-light photocatalytic degradation of tetracycline

First-Principles Screening of 3d-Transition-Metal-Doped Hydrous Cobalt Phosphate Catalysts for Enhanced Oxygen Evolution Reaction

Roles of sulfur and nitrogen dopants in tuning cobalt phosphide catalysts for hydrogen evolution reaction

Room-temperature generation and transformation of graphitic CQDs into mixed sp2-sp3 hybridized carbon allotropes from liquid oxygenates

Understanding the catalytic performance and stability of titania-containing silica catalysts in methyl oleate epoxidation for sustainable biorefinery processes

Catalytic Performance of Oxydianiline-Derived Polybenzoxazine in the Cycloaddition of CO2 with Epoxides for Selective and Cleaner Production of Cyclic Carbonates

Mechanistic insights into the photocatalytic degradation of polypropylene microfibers with black TiOX/ZnO S-scheme heterostructures: Formation of ether and hydroxyl functional groups

Tandem catalytic process for CO2 methanation using ketonization-derived hydrogen over TiOx

One portfolio.Different scientific roles.

Ask the Atlas

Why these papers belong together

Bridging the Gap in Understanding the Mechanism of NH3 Formation During NO Reduction by CO in the Presence of H2O Over Rh/Al2O3 Catalysts: DFT Study

Boosted water splitting with high entropy metal oxide–CeO2 heterostructure and redox additive

Bridging the Gap in Understanding the Mechanism of NH3 Formation During NO Reduction by CO in the Presence of H2O Over Rh/Al2O3 Catalysts: DFT Study

Why ionic conductivity does not predict durability: coordination–transport–interface design rules for sodium batteries across liquid and solid electrolytes

Dual HER-OER performance during alkaline water splitting found in CrMnFeCo-based high-entropy materials

Impact of Rutile TiO2 Morphology on the Physiochemical and Catalytic Properties of Ru Supported Catalysts in CO2 Methanation

Room Temperature Conversion of CO2 Into Graphitic Carbon Quantum Dots by Field-Induced Electron Localization at Ag Nanoparticles/Electric Double Layer Interface

Superior Fe-doped α-MnO2 bifunctional catalyst for zinc–air batteries: comparative analysis of cycle stability and performance in transition metal-doped α-MnO2 systems

Machine-learning-accelerated density functional theory screening of Cu-based high-entropy alloys for carbon dioxide reduction to ethylene

A comprehensive review of anodic TiO2 films as heterogeneous catalysts for photocatalytic and photoelectrocatalytic water disinfection

The development of configurational entropy formulation for high-entropy oxides: Review and outlook

Carbon dots as multifunctional additives in zinc-ion batteries: progress, challenges, and opportunities

Machine learning-accelerated density functional theory optimization of PtPd-based high-entropy alloys for hydrogen evolution catalysis

Self-assembled 3D-flowers of CoS2-MoS2@NGA grown on graphene aerogel: As an emerging reliable electrocatalyst for hydrogen production in alkaline and acidic medium

Unveiling the dynamic transformation of Cu species in high entropy oxides during the electrochemical nitrate reduction to ammonia

A combined DFT-Experimental study on FSP-made Ru/Ti-SiO2 catalysts for CO2 methanation

Generation of isolated Ti4+ sites via one-pot synthesis of mesoporous Ti-SBA-15 catalysts for high-performance oxidative desulfurization of dibenzothiophene

Tailoring oxygen vacancies in HfO2-x and constructing In2S3/HfO2-x/SnS2 dual direct Z-scheme heterojunctions for efficient visible-light photocatalytic degradation of tetracycline

First-Principles Screening of 3d-Transition-Metal-Doped Hydrous Cobalt Phosphate Catalysts for Enhanced Oxygen Evolution Reaction

Roles of sulfur and nitrogen dopants in tuning cobalt phosphide catalysts for hydrogen evolution reaction

Room-temperature generation and transformation of graphitic CQDs into mixed sp2-sp3 hybridized carbon allotropes from liquid oxygenates

Understanding the catalytic performance and stability of titania-containing silica catalysts in methyl oleate epoxidation for sustainable biorefinery processes

Catalytic Performance of Oxydianiline-Derived Polybenzoxazine in the Cycloaddition of CO2 with Epoxides for Selective and Cleaner Production of Cyclic Carbonates

Mechanistic insights into the photocatalytic degradation of polypropylene microfibers with black TiOX/ZnO S-scheme heterostructures: Formation of ether and hydroxyl functional groups

Tandem catalytic process for CO2 methanation using ketonization-derived hydrogen over TiOx

One portfolio.
Different scientific roles.