Papers citing Machine Learning for Catalysis Informatics: Recent Applications and Prospects
Facile and selective synthesis of zeolites L and W from a single-source heptanuclear aluminosilicate precursor
CrystEngComm · 2020
Akira Imaizumi, Akinobu Nakada, Takeshi Matsumoto, Ho‐Chol Chang
Read original paper ↗ ·Machine Learning Predictions of Adsorption Energies of CH4-Related Species
Springer eBooks · 2020
Takashi Toyao, Ichigaku Takigawa, Ken‐ichi Shimizu
Read original paper ↗ ·Recent Advances in Platinum-based Intermetallic Nanocrystals: Controlled Synthesis and Electrocatalytic Applications
Acta Physico-Chimica Sinica · 2020
Tianyi Yang, Cheng Cui, Hongpan Rong, Jiatao Zhang, Dingsheng S. Wang
Read original paper ↗ ·Advanced titania composites for efficient CO2 reforming with methane: Statistical method vs. experiment
Journal of CO2 Utilization · 2020
Mumtaj Shah, Prasenjit Mondal, Ameeya Kumar Nayak, Ankur Bordoloi
Read original paper ↗ ·Machine Learning Prediction of Surface Segregation Energies on Low Index Bimetallic Surfaces
Energies · 2020
Damilola Ologunagba, Shyam P. Kattel
Read original paper ↗ ·Learning from the Machine: Uncovering Sustainable Nanoparticle Design Rules
The Journal of Physical Chemistry C · 2020
Clyde A. Daly, Rigoberto Hernandez
Read original paper ↗ ·High-Throughput Screening of Hydrogen Evolution Reaction Catalysts in MXene Materials
The Journal of Physical Chemistry C · 2020
Jingnan Zheng, Xiang Sun, Chenglong Qiu, Yilong Yan, Zihao Yao, Shengwei Deng, Xing Zhong, Gui‐Lin Zhuang, Zhongzhe Wei, Jianguo Wang
Read original paper ↗ ·Recent advances in knowledge discovery for heterogeneous catalysis using machine learning
Catalysis Reviews · 2020
Mehmet Erdem Günay, Ramazan Yıldırım
Read original paper ↗ ·Frontier Molecular Orbital Based Analysis of Solid–Adsorbate Interactions over Group 13 Metal Oxide Surfaces
The Journal of Physical Chemistry C · 2020
Chong Liu, Yuxin Li, Motoshi Takao, Takashi Toyao, Zen Maeno, Takashi Kamachi, Yoyo Hinuma, Ichigaku Takigawa, Ken‐ichi Shimizu
Read original paper ↗ ·Exploring the Mechanism of Catalysis with the Unified Reaction Valley Approach (URVA)—A Review
Catalysts · 2020
Elfi Kraka, Wenli Zou, Yunwen Tao, Marek Freindorf
Read original paper ↗ ·Structure-performance relationship of Mg(OEt)2-based Ziegler-Natta catalysts
Journal of Catalysis · 2020
Toru Wada, Toshiki Funako, Patchanee Chammingkwan, Ashutosh Thakur, Akanksha Matta, Minoru Terano, Toshiaki Taniike
Read original paper ↗ ·Machine learning prediction of monatomic adsorption energies with non-first-principles calculated quantities
Chemical Physics Letters · 2020
Zhihui Liu, Tao-Tao Shi, Zhao‐Xu Chen
Read original paper ↗ ·Using word embeddings in abstracts to accelerate metallocene catalysis polymerization research
Computers & Chemical Engineering · 2020
David Ho, Albert S. Shkolnik, Neil J. Ferraro, Benjamin A. Rizkin, Ryan L. Hartman
Read original paper ↗ ·Recent Progress in the Development of Screening Methods to Identify Electrode Materials for the Oxygen Evolution Reaction
Advanced Functional Materials · 2020
Kai Steffen Exner
Read original paper ↗ ·Established and Emerging Computational Tools to Study Homogeneous Catalysis—From Quantum Mechanics to Machine Learning
Chem · 2020
Ignacio Funes‐Ardoiz, Franziska Schoenebeck
Read original paper ↗ ·Predicting the Activity and Selectivity of Bimetallic Metal Catalysts for Ethanol Reforming using Machine Learning
ACS Catalysis · 2020
Nongnuch Artrith, Zhexi Lin, Jingguang G. Chen
Read original paper ↗ ·Single-atom site catalysts for environmental catalysis
Nano Research · 2020
Ningqiang Zhang, Chenliang Ye, Han Yan, Lingcong Li, Hong He, Dingsheng S. Wang, Yadong Li
Read original paper ↗ ·Machine learning in experimental materials chemistry
Catalysis Today · 2020
Balaranjan Selvaratnam, Ranjit T. Koodali
Read original paper ↗ ·Revisiting Machine Learning Predictions for Oxidative Coupling of Methane (OCM) based on Literature Data
ChemCatChem · 2020
Shun Nishimura, Junya Ohyama, Takaaki Kinoshita, Son Dinh Le, KEISUKE G. TAKAHASHI
Read original paper ↗ ·Exploring the critical factors of algal biomass and lipid production for renewable fuel production by machine learning
Renewable Energy · 2020
Ahmet Çoşgun, Mehmet Erdem Günay, Ramazan Yıldırım
Read original paper ↗ ·Revealing property-performance relationships for efficient CO2 hydrogenation to higher hydrocarbons over Fe-based catalysts: Statistical analysis of literature data and its experimental validation
Applied Catalysis B: Environmental · 2020
Qingxin Yang, Andrey S. Skrypnik, Alexander A. Matvienko, Henrik Lund, Martin Holeňa, Evgenii V. Kondratenko
Read original paper ↗ ·The Catalytic Mechanics of Dynamic Surfaces: Stimulating Methods for Promoting Catalytic Resonance
ACS Catalysis · 2020
Manish Shetty, Amber Walton, Sallye Rose Gathmann, M. Alexander Ardagh, Joshua Gopeesingh, Joaquin Resasco, Turan Birol, Qi Zhang, Michael Tsapatsis B, Dionisios G. Vlachos, Phillip Christopher, C. Daniel Frisbie, Omar Ali Abdelrahman, Paul Jakob Dauenhauer
Read original paper ↗ ·Theory-Guided Machine Learning Finds Geometric Structure-Property Relationships for Chemisorption on Subsurface Alloys
Chem · 2020
Jacques A. Esterhuizen, Bryan R. Goldsmith, Suljo Linic
Read original paper ↗ ·Design of Polymer Blend Electrolytes through a Machine Learning Approach
Macromolecules · 2020
Bill K. Wheatle, Erick F. Fuentes, Nathaniel A. Lynd, Venkat Ganesan
Read original paper ↗ ·Machine Learning for Atomic Simulation and Activity Prediction in Heterogeneous Catalysis: Current Status and Future
ACS Catalysis · 2020
Sicong Ma, Zhi‐Pan Liu
Read original paper ↗ ·Iterative Supervised Principal Component Analysis Driven Ligand Design for Regioselective Ti-Catalyzed Pyrrole Synthesis
ACS Catalysis · 2020
Xin Yi See, Xuelan Wen, T. Alexander Wheeler, Channing K. Klein, Jason D. Goodpaster, Benjamin R. Reiner, Ian A. Tonks
Read original paper ↗ ·Catalyst design and tuning for oxidative dehydrogenation of propane – A review
Applied Catalysis A General · 2020
Yahya Gambo, Sagir Adamu, A.A. Abdulrasheed, Rahima A. Lucky, Mohammed S. Ba‐Shammakh, Mohammad Mozahar Hossain
Read original paper ↗ ·Towards a machine learned thermodynamics: exploration of free energy landscapes in molecular fluids, biological systems and for gas storage and separation in metal–organic frameworks
Molecular Systems Design & Engineering · 2020
Caroline Desgranges, Jérôme Delhommelle
Read original paper ↗ ·Predictions of adsorption energies of methane-related species on Cu-based alloys through machine learning
Machine Learning with Applications · 2020
Yun Zhang, Xiaojie Xu
Read original paper ↗ ·Increasing the Efficiency of Optimized V-SBA-15 Catalysts in the Selective Oxidation of Methane to Formaldehyde by Artificial Neural Network Modelling
Catalysts · 2020
Benny Kunkel, Anke Kabelitz, Ana Guilherme Buzanich, Sebastian Wohlrab
Read original paper ↗ ·Nanoarchitectonics Revolution and Evolution: From Small Science to Big Technology
Small Science · 2020
Katsuhiko Ariga
Read original paper ↗ ·The Hubbard-U correction and optical properties of d metal oxide photocatalysts
The Journal of Chemical Physics · 2020
Joshua J. Brown, Alister J. Page
Read original paper ↗ ·Exploitation of Intrinsic Confinement Effects of MOFs in Catalysis
ChemCatChem · 2020
Karina Hemmer, Mirza Cokoja, Roland A. Fischer
Read original paper ↗ ·On the surface structures and catalytic properties of Al-based intermetallics
Venue not supplied by source · 2020
Corentin Chatelier
Read original paper ↗ ·Representing the Methane Oxidation Reaction via Linking First-Principles Calculations and Experiment with Graph Theory
The Journal of Physical Chemistry Letters · 2020
Lauren Takahashi, Junya Ohyama, Shun Nishimura, KEISUKE G. TAKAHASHI
Read original paper ↗ ·Accelerated identification of high-performance catalysts for low-temperature NH 3 -SCR by machine learning
Journal of Materials Chemistry A · 2021
Yi Dong, Yu Zhang, Mingchu Ran, Xiao Zhang, Shaojun Liu, Yang Yang, Wenshuo Hu, Chenghang Zheng, Xiang Gao
Read original paper ↗ ·Automatic Construction and Extraction of Sports Moment Feature Variables Using Artificial Intelligence
Complexity · 2021
Zhao Zhang, Wang Li, Yuyang Zhang
Read original paper ↗ ·Boosting for concept design of casting aluminum alloys driven by combining computational thermodynamics and machine learning techniques
Journal of Materials Informatics · 2021
Yi Wang, Guangchen Liu, Jianbao Gao, Lijun Zhang
Read original paper ↗ ·Combining machine learning and high-throughput experimentation to discover photocatalytically active organic molecules
Chemical Science · 2021
Xiaobo Li, Phillip M. Maffettone, Yu Che, Tao Liu, Linjiang Chen, Andrew Ian Cooper
Read original paper ↗ ·Data-driven machine learning model for the prediction of oxygen vacancy formation energy of metal oxide materials
Physical Chemistry Chemical Physics · 2021
Zhongyu Wan, Quan‐De Wang, Dongchang Liu, Jinhu Liang
Read original paper ↗ ·Developing sustainable, high-performance perovskites in photocatalysis: design strategies and applications
Chemical Society Reviews · 2021
Haoxin Mai, Dehong Chen, Yasuhiro Tachibana, Hajime Suzuki, Ryu Abe, Rachel A. Caruso
Read original paper ↗ ·Mechanistic studies toward the rational design of oxide catalysts for carbon dioxide hydrogenation
Annual reports in computational chemistry · 2021
Shenggang Li, Yuchen Wang, Bin Qin, Zhimin Zhou, Shiju Zhou, Kun Li, Zhangqian Wei
Read original paper ↗ ·Nanoarchitectonics on living cells
RSC Advances · 2021
Katsuhiko Ariga, Rawil F. Fakhrullin
Read original paper ↗ ·Niobate-based perovskites: Characterization, preparation, and photocatalytic properties
Elsevier eBooks · 2021
Barbara Scola Rodrigues, Maria Kuznetsova, Sibila A.A. Oliveira, Irina Marinho Factori, Patricia V.B. Santiago, Pablo S. Fernández, Juliana S. Souza
Read original paper ↗ ·Synchrotron infrared spectroscopic high-throughput screening of multi-composite photocatalyst films for air purification
Catalysis Science & Technology · 2021
Yuxue Wei, Azhu Wang, Lingling Lv, Faqiang Xu, Jie Yang, Mengdie Cai, Qin Cheng, Jingshuai Chen, Jun Bao, Chen Gao, Song Sun
Read original paper ↗ ·The reverse water gas shift reaction: a process systems engineering perspective
Reaction Chemistry & Engineering · 2021
Miriam González‐Castaño, Bogdan Dorneanu, Harvey Arellano‐García
Read original paper ↗ ·Trends in computational molecular catalyst design
Dalton Transactions · 2021
Ademola Soyemi, Tibor Szilvási
Read original paper ↗ ·Data science assisted investigation of catalytically active copper hydrate in zeolites for direct oxidation of methane to methanol using H2O2
Scientific Reports · 2021
Junya Ohyama, Airi Hirayama, Nahoko Kondou, Hiroshi Yoshida, Masato Machida, Shun Nishimura, Kenji Hirai, Itsuki Miyazato, KEISUKE G. TAKAHASHI
Read original paper ↗ ·Learning Catalyst Design Based on Bias-Free Data Set for Oxidative Coupling of Methane
ACS Catalysis · 2021
Thanh Nhat Nguyen, Sunao Nakanowatari, Thuy Phuong Nhat Tran, Ashutosh Thakur, Lauren Takahashi, KEISUKE G. TAKAHASHI, Toshiaki Taniike
Read original paper ↗ ·Machine learning for advanced energy materials
Energy and AI · 2021
Liu Yun, Oladapo Christopher Esan, Zhefei Pan, Liang An
Read original paper ↗ ·