RESEARCH PAPER · Current Opinion in Chemical Engineering · 2022
Improving the predictive power of microkinetic models via machine learning
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Editorial overview: Data-centric catalysis and reaction engineering
Current Opinion in Chemical Engineering · 2022-10-29
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Read original paper ↗ ·Recent advances in the use of Steady-State Isotopic Transient Kinetic Analysis data in (micro)kinetic modeling for catalyst and process design
Catalysis Communications · 2023-05-08
Pieter Janssens, Jeroen Poissonnier, Anoop Chakkingal, René Bos, Joris W. Thybaut
Read original paper ↗ ·Understanding the Source of Error in First-Principles-Based Micro-Kinetic Modeling: Density Functional Theory Calculations Versus the Mean-Field Approximation
The Journal of Physical Chemistry C · 2023-05-12
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Read original paper ↗ ·Iterative multiscale and multi-physics computations for operando catalyst nanostructure elucidation and kinetic modeling
iScience · 2023-06-07
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Journal of Chemical Theory and Computation · 2024-08-20
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Read original paper ↗ ·Derivative-Free Domain-Informed Data-Driven Discovery of Sparse Kinetic Models
Industrial & Engineering Chemistry Research · 2025-01-27
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npj Computational Materials · 2025-07-01
Lukas Hörmann, Wojciech G. Stark, Reinhard J. Maurer
Read original paper ↗ ·Microkinetic Modeling in Heterogeneous Catalysis: Challenges and Path Forward
Journal of the Indian Institute of Science · 2025-09-05
Paulami Majumdar
Read original paper ↗ ·From Macrokinetics to Microkinetics: A Perspective on Integrated and Rational Kinetic Comparison of Different Metal Catalysts for Carbonyl Hydrogenation
ChemistrySelect · 2025-12-01
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Read original paper ↗ ·Machine Learning for Catalytic Reaction Systems: A Framework for Complex Chemical Processes
ACS Engineering Au · 2026-01-28
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Read original paper ↗ ·Prospects for using artificial intelligence to understand intrinsic kinetics of heterogeneous catalytic reactions
Current Opinion in Chemical Engineering · 2026-02-17
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Read original paper ↗ ·Precision orientation of hydrogen evolution performance of iron-based electrocatalysts empowered by machine learning: From electronic structure regulation to rational construction
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Read original paper ↗ ·Computational and Data‐Driven Strategies for Lignocellulosic Biomass Valorization: From Multiscale Modeling to Digitalized Biorefinery Design
Advanced Science · 2026-09-27
Bello Abdullahi Umar, Jiaxian Zheng, Xiangfeng Lin, Hongwu Liao, Haoqian Xu, Yufei Huang, Zaharaddeen Nasiru Garba, Adamu Uzairu, Weiwei Zhao, Zhanhui Yuan
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