Papers citing Catalysis in the digital age: Unlocking the power of data with machine learning
Defects in MOFs for Photocatalytic Water Reduction to Hydrogen Generation: From Fundamental Understanding to State‐of‐Art Materials
Small Methods · 2024
Saddam Sk, Hafijul Islam, B. Moses Abraham, Indranil Mondal, Ujjwal Pal
Read original paper ↗ ·Machine learning for a sustainable energy future
Chemical Communications · 2024
Burcu Oral, Ahmet Çoşgun, Aysegul Kilic, Damla Eroğlu, Mehmet Erdem Günay, Ramazan Yıldırım
Read original paper ↗ ·A brief overview of deep generative models and how they can be used to discover new electrode materials
Current Opinion in Electrochemistry · 2024
Anders Hellman
Read original paper ↗ ·Recent Advances in Single‐Atom Catalyst for Solar Energy Conversion: A Comprehensive Review and Future Outlook
Advanced Functional Materials · 2024
Saad Mehmood, Saddam Sk, Bokinala Moses Abraham, Mohsen Ahmadipour, Ujjwal Pal, Joydeep Dutta
Read original paper ↗ ·Machine learning-assisted design and prediction of materials for batteries based on alkali metals
Physical Chemistry Chemical Physics · 2025
Kexin Si, Zhipeng Sun, Huaxin Song, Xiangfen Jiang, Xuebin Wang
Read original paper ↗ ·Performance assessment of various graph neural network architectures for predicting yields in cross-coupling reactions
Physical Chemistry Chemical Physics · 2025
C. Rajalakshmi, Shajila Salim, Sherin Susan Cherian, R. Darsana, S. Rosemary, S.P. Kavya, Vibin Ipe Thomas
Read original paper ↗ ·Machine Learning-Guided Prediction of Activation Energies for Catalyst Design in the Water Gas Shift Reaction
The Journal of Physical Chemistry C · 2025
José L. C. Fajín, Amit Kumar Halder, M. Natália D. S. Cordeiro
Read original paper ↗ ·Active Learning‐Driven Discovery of Sub‐2 Nm High‐Entropy Nanocatalysts for Alkaline Water Splitting
Advanced Functional Materials · 2025
Perumal Sakthivel, Da Bean Han, Thandapani Marimuthu, Taewaen Lim, Hyun Woo Kim, Junhyeok Seo
Read original paper ↗ ·Three decades of quantum science: how quantum chemistry transformed thermochemical database generation for benchmarking DFT and machine learning
Australian Journal of Chemistry · 2025
Amir Karton
Read original paper ↗ ·Evaluating Predictive Accuracy in Asymmetric Catalysis: A Machine Learning Perspective on Local Reaction Space
ACS Catalysis · 2025
Isaiah O. Betinol, Aleksandra Demchenko, Jolene P. Reid
Read original paper ↗ ·Ag/Eggshell Nanocatalyst for Sustainable Ethylbenzene Oxidation: Synthesis, Characterization, and Performance
Catalysis Letters · 2025
Sara Vafadar, Saeed Jafari, Saeed Yousefinejad, Hossein Kazemian, Esmaeel Soleimani
Read original paper ↗ ·Interpretable machine learning-assisted development of catalytic science theory
Scientia Sinica Chimica · 2025
Jianyu Hu, Junyi Yang, Sulei Hu, Jinxun Liu, Weixue Li
Read original paper ↗ ·Machine learning-assisted screening of transition metal-doped TMDs for binding energy and charge transfer prediction
Materials Today Communications · 2025
Pengfei Jia, Qingbin Zeng, Mingxiang Wang, Yiyi Zhang, Jiefeng Liu, Min Gang Xu, Dachang Chen
Read original paper ↗ ·Design and Application of Electrocatalyst Based on Machine Learning
Interdisciplinary materials · 2025
Yulan Gu, Hailong Zhang, Zhen Xu, Rui Ren, Xiangyi Kong, Yafu Wang, Houen Zhu, Dongdong Xue, Yali Zhang, Yuzhu Ma, Dongyuan Zhao, Jiangwei Zhang
Read original paper ↗ ·A guided review of machine learning in the design and application for pore nanoarchitectonics of carbon materials
Materials Science and Engineering R Reports · 2025
Chuang Wang, Xingxing Cheng, Kai Luo, K. Nandakumar, Zhiqiang Wang, Meng Ni, Xiaotao Tony Bi, Jiansheng Zhang, Chunbo Wang
Read original paper ↗ ·Machine learning-based melting congruency prediction of binary compounds using density functional theory-calculated formation energy
APL Machine Learning · 2025
Youngwoo Choi, Chris M. Wolverton, Seungbum Hong
Read original paper ↗ ·AI Approaches to Homogeneous Catalysis with Transition Metal Complexes
ACS Catalysis · 2025
Lucía Morán‐González, Arron L. Burnage, Ainara Nova, David Balcells
Read original paper ↗ ·Machine learning in sludge Treatment: Applications, mechanisms, and prospects
Journal of Cleaner Production · 2025
Dongbo Wang, Jinjing Xiang, Bin Yang, Yuhang Ye, Jun Xiao, Dandan He
Read original paper ↗ ·Machine Learning-Assisted Spray Pyrolysis for the Synthesis of Single-Atom Fe–N–C Porous Hollow Microspheres for Zinc–Air Batteries
ACS Applied Materials & Interfaces · 2025
Aojie Li, Qiao Jiang, Tian-Yi Suo, Liang Chen, Hong Yin, Junlin Huang, Wenyuan Xu, Yuan Li, Binhong He, Wei Wang
Read original paper ↗ ·Recent Progress in Resistive Switching Memory Devices Covering Metal Oxides, Polymers, Bioinspired Materials, and Halide Perovskites
Electronic Materials Letters · 2025
Hyojung Kim
Read original paper ↗ ·A Machine Learning Perspective on the Brønsted–Evans–Polanyi Relation in Water‐Gas Shift Catalysis on MXenes
Advanced Intelligent Discovery · 2025
Kais Iben Nassar, Tiago L. P. Galvão, José Daniel Gouveia, José R. B. Gomes
Read original paper ↗ ·Decoding the coordination environment engineering of non-noble metal-nitrogen-carbon: From microstructure to oxygen electrocatalytic performance
Journal of Energy Chemistry · 2025
Yi-Han Zhao, Shan Zhao, Xinyu Liu, Peng‐Fei Wang, Zong-Lin Liu, Jie Shu, Ting‐Feng Yi
Read original paper ↗ ·Boosting Homogeneous Hydrogenation of CO2 via the Data‐Driven Approach
Chemistry - An Asian Journal · 2025
Min Zhang, Peng Li, Guangchao Liang
Read original paper ↗ ·Advances in Gasoline Hydrodesulfurization Catalysts: The Role of Structure–Activity Relationships and Machine Learning Approaches
ACS Omega · 2025
Honglei Sun, Chao Chen, Ran Zhang, Yang Li, Shaohui Ge, Peng Cui
Read original paper ↗ ·Recent Advances in Data‐Driven Design of Dual‐Atom Catalysts
Advanced Functional Materials · 2025
Xinqi Chen, Haiyang Cheng, Ran Shi, Tong Zhou, Tianwei He, Qingju Liu
Read original paper ↗ ·MXgap: A MXene Learning Tool for Bandgap Prediction
ACS Catalysis · 2025
Diego Ontiveros, Sergi Vela, Francesc Viñes, Carmen Sousa
Read original paper ↗ ·Two-dimensional photocatalysts for photoreduction of CO2
Renewable and Sustainable Energy Reviews · 2025
Deng Long, Guolin Qian, Sihan Ma, Xinglin Yu, Wentao Li
Read original paper ↗ ·Nuances in liquid organic hydrogen carriers
Renewable and Sustainable Energy Reviews · 2025
Ujwal Shreenag Meda, Om Madan Raikar, Anushri Acharya, Aparna Kashyap S G, Risha Mahesh, Tanisha Shetty
Read original paper ↗ ·Machine Learning–Enhanced Fischer–Tropsch Synthesis: Optimizing Catalysts and Process Conditions for Efficient Fuel Production
Chemie Ingenieur Technik · 2025
Mitra Jafari, Bogdan Dorneanu, Harvey Arellano‐García
Read original paper ↗ ·DFT and hybrid classical–quantum machine learning integration for photocatalyst discovery and hydrogen production
Reviews in Chemical Engineering · 2025
Dennis Delali Kwesi Wayo, Leonardo Goliatt, Masoud Darvish Ganji
Read original paper ↗ ·Machine Learning Approaches for Tackling Atomic-Scale Surface-Driven Complexities in Heterogeneous Catalysis
Journal of the Indian Institute of Science · 2025
Snehitha Srirangam, Swastik Paul, Siddharth Deshpande
Read original paper ↗ ·Machine Learning for Accelerating Energy Materials Discovery: Bridging Quantum Accuracy with Computational Efficiency
Advanced Energy Materials · 2025
Kwang S. Kim
Read original paper ↗ ·Multi-feature deep learning framework for predicting CO adsorption mechanisms at metal oxide interfaces: a transformer-based approach
Scientific Reports · 2025
Yu Yan
Read original paper ↗ ·Non-radical persulfate activation on carbons: Mechanistic triangulation and descriptor-driven design for selective, byproduct-sparing water oxidation
Journal of environmental chemical engineering · 2025
Huawen Hu, Jin Liu, Jian Huang, Minyi Liang, Maojie Lin, Xiyu Zheng, Xuejun Xu, Xiaowen Wang
Read original paper ↗ ·Accurate Prediction of Adsorption and Diffusion Energies of Single Metal Atoms Supported on MXenes from Machine Learning
npj 2D Materials and Applications · 2025
Daniel Dolz, Sara Pibernat Cabañas, Ángel Morales‐García, Francesc Viñes, Francesc Illas
Read original paper ↗ ·Graph neural networks reshaping the paradigm of electrocatalyst design for green hydrogen production
Catal · 2025
Wenhao Dong, Qi Wang, Liping Ren, Jinjia Wei, Shaohua Shen, Jie Chen
Read original paper ↗ ·Machine Learning in Homogeneous Catalysis: Basic Concepts and Best Practices
ACS Catalysis · 2025
David Dalmau, Susana García-Abellán, Juan V. Alegre-Requena
Read original paper ↗ ·Machine learning-based prediction for stability of hydrogen species on metal-doped CeO 2 (111) surfaces
Chinese Physics B · 2025
Kai Wu, P. Hu, Xue‐Qing Gong
Read original paper ↗ ·Machine learning in next-generation AEM fuel cells: a systematic review
RSC Advances · 2026
Srikanth Ponnada
Read original paper ↗ ·Machine learning-driven high-throughput screening of electrocatalysts and electrolytes for electrochemical surfaces and interfaces
Chemical Communications · 2026
Shun Zou, Lipan Luo, Guanyu Wang, Haochen Shen, Haoyun Bai, Guobin Wen, Bohua Ren, Shuangyin Wang
Read original paper ↗ ·Synergistic enhancement of hydrogen evolution on MoS 2 by sulfur vacancy and transition metal doping: a DFT and machine learning study
Physical Chemistry Chemical Physics · 2026
Xin Fan, Xiaocheng Zhou, Yafei Li
Read original paper ↗ ·Molecular property prediction: Input types and information processing in machine learning models
Results in Engineering · 2026
Muhammed Thameem, Obaid Khaleifah Alhmoudi, Ahmad Al Salloum, Naeema Al Darmaki, Ali Elkamel, Ali AbdulKareem AlHammadi
Read original paper ↗ ·Machine Learning‐Driven Innovations in Energy and Environmental Catalysis: A Minireview
ChemistrySelect · 2026
Jia Liu, Daguo Wu, Longlong Ma, Lungang Chen
Read original paper ↗ ·From density functional theory to machine learning: Emerging paradigms in energy materials discovery
Journal of Power Sources · 2026
Mullapudi V. Jyothirmai, Shrish Nath Upadhyay, S Rama Gokula Krishnan, Sudipta Roy, Jayant Kumar Singh
Read original paper ↗ ·Metal-organic frameworks and their derivatives for green energy fuel: Hydrogen production
Renewable and Sustainable Energy Reviews · 2026
Dhruvi Kher, Raeesh Muhammad, Sandeep Kumar, Vijay Gupta, Swapnil Varhade, Brahim Aïssa, Manas Pal, Krunal Modi, Hyunchul Oh, Abdulkarem I. Amhamed
Read original paper ↗ ·Boosting Computational Catalysis and Chemical Reactivity with Artificial Intelligence
Journal of the American Chemical Society · 2026
Konstantinos D. Vogiatzis, Clémence Corminbœuf, Ainara Nova, Kjell Jorner, Johannes Kästner, Markus Meuwly, Philippe Schwaller, Victor Böttcher, Μαρία Δρόσου, Edvin Fako, Hannes Hoppe, Žarko Ivković, Nestor M. Iwanojko, Dimitrios A. Pantazis, Stefan P. Schmid, Kalman Szenes, Auguste Tetenoire, Markus Reiher
Read original paper ↗ ·Data-efficient and interpretable machine learning for iridium-catalyzed methanol carbonylation: Ru-enabled operating windows and process-ready guidance
Chinese Journal of Chemical Engineering · 2026
Xiaokun Zhou, Tao Yang, Yao Qin, yue li, Qiyue Wei, Qiyue Wei, Jinhui Xie, Yanxun Wu, Yuchang Liu, Zengxi Wei, Shuangliang Zhao
Read original paper ↗ ·Machine Learning Toolkits and Frameworks for Materials Design
Wiley Interdisciplinary Reviews Computational Molecular Science · 2026
B. Moses Abraham, Yury G. Gogotsi
Read original paper ↗ ·Few-Shot Ensemble Learning for Catalysis and Application to Trimetallics for Oxygen Reduction
ACS Catalysis · 2026
Avery F. Hill, Andrea Ruiz-Escudero, M. M. Montemore
Read original paper ↗ ·Emerging Trends and Future Prospects of the Catalytic Conversion of Syngas to Higher Alcohols
ACS Omega · 2026
Biswajit Shown, Pranjal Gogoi, Shouvik Mitra, Indrajit Shown, Rajib Bandyopadhyay, Asit Kumar Das
Read original paper ↗ ·