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200 ta ish

Ish: Accelerating single-atom ORR catalyst discovery through theory and machine learning: a critical review

  1. Single transition metal atom embedded antimonene monolayers as efficient trifunctional electrocatalysts for the HER, OER and ORR: a density functional theory study

    Song Lu, Huong Lan Huynh, Fengliu Lou +2

    Maqola20212 iqtibos
    ABI

  2. Accelerating the structure search of catalysts with machine learning

    Eric Musa, FRANCIS DOHERTY, Bryan R. Goldsmith

    Maqola20212 iqtibos
    ABI

  3. Recent advancements in Pt and Pt-free catalysts for oxygen reduction reaction

    Yao Nie, Li Li, Zidong Wei

    Sharh maqola20152 iqtibos
    ABI

  4. Nanoscale Structure Design for High‐Performance Pt‐Based ORR Catalysts

    Meiling Liu, Zipeng Zhao, Xiangfeng Duan +1

    Sharh maqola20182 iqtibos
    ABI

  5. Autonomous Chemical Experiments: Challenges and Perspectives on Establishing a Self-Driving Lab

    Martin Seifrid, Robert Pollice, Andrés Aguilar‐Granda +6

    Maqola20222 iqtibos
    ABI

  6. Self-Driving Laboratories for Chemistry and Materials Science

    Gary Tom, Stefan P. Schmid, Sterling G. Baird +13

    Sharh maqola20242 iqtibos
    ABI

  7. Advancement of Platinum (Pt)-Free (Non-Pt Precious Metals) and/or Metal-Free (Non-Precious-Metals) Electrocatalysts in Energy Applications: A Review and Perspectives

    Mahesh Datt Bhatt, Jin Yong Lee

    Sharh maqola20202 iqtibos
    ABI

  8. Role of atomic substitution in first coordination shell of Fe–N–C single atom catalyst towards oxygen reduction reaction: A theoretical study

    Monika Singh, Dipak K. Das, Anuj Kumar

    Maqola20242 iqtibos
    ABI

  9. Tailoring of Fe-N-C single atom catalyst's coordination spheres via S-doping for oxygen reduction reaction activity: a DFT study

    Monika Singh, Dipak K. Das, Anuj Kumar

    Maqola20252 iqtibos
    ABI

  10. Sarlavhasiz

    Boshqa2 iqtibos
    ABI

  11. Machine learning in computational chemistry: interplay between (non)linearity, basis sets, and dimensionality

    Sergei Manzhos, Shunsaku Tsuda, Manabu Ihara

    Sharh maqola20222 iqtibos
    ABI

  12. A general-purpose machine learning framework for predicting properties of inorganic materials

    Logan Ward, Ankit Agrawal, Alok Choudhary +1

    Maqola20162 iqtibos
    ABI

  13. Single-Atom Catalysts Based on the Metal–Oxide Interaction

    Rui Lang, Xiaorui Du, Yike Huang +7

    Sharh maqola20202 iqtibos
    ABI

  14. Density Functional Theory for Battery Materials

    Qiu He, Bin Yu, Zhaohuai Li +1

    Maqola20192 iqtibos
    ABI

  15. Density functionals for surface science: Exchange-correlation model development with Bayesian error estimation

    Jess Wellendorff, Keld T. Lundgaard, Andreas Møgelhøj +5

    Maqola20122 iqtibos
    ABI

  16. Computational Discovery of Transition-metal Complexes: From High-throughput Screening to Machine Learning

    Aditya Nandy, Chenru Duan, Michael G. Taylor +3

    Sharh maqola20212 iqtibos
    ABI

  17. Powered by DFT: Screening Methods That Accelerate Materials Development for Hydrogen in Metals Applications

    Kelly M. Nicholson, Nita Chandrasekhar, David S. Sholl

    Maqola20142 iqtibos
    ABI

  18. Molecular electrocatalysts for the oxygen reduction reaction

    Subal Dey, Biswajit Mondal, Sudipta Chatterjee +3

    Sharh maqola20172 iqtibos
    ABI

  19. An improved d-band model of the catalytic activity of magnetic transition metal surfaces

    Satadeep Bhattacharjee, Umesh V. Waghmare, Seung‐Cheol Lee

    Maqola20162 iqtibos
    ABI

  20. Carbon-based single atom catalysts for tailoring the ORR pathway: a concise review

    Jinwen Hu, Wei Liu, Cuncun Xin +6

    Sharh maqola20212 iqtibos
    ABI

  21. Descriptors for the Evaluation of Electrocatalytic Reactions: d‐Band Theory and Beyond

    Shilong Jiao, Xianwei Fu, Hongwen Huang

    Maqola20212 iqtibos
    ABI

  22. Oxygen Evolution/Reduction Reaction Catalysts: From <i>In Situ</i> Monitoring and Reaction Mechanisms to Rational Design

    Yonggui Zhao, Devi Prasad Adiyeri Saseendran, Chong Huang +5

    Sharh maqola20232 iqtibos
    ABI

  23. Defects in Carbon-Based Materials for Electrocatalysis: Synthesis, Recognition, and Advances

    Yi Jia, Xiangdong Yao

    Maqola20232 iqtibos
    ABI

  24. Machine Learning Descriptors for Data‐Driven Catalysis Study

    Li-Hui Mou, TianTian Han, Pieter E. S. Smith +2

    Sharh maqola20232 iqtibos
    ABI

  25. Unified ORR mechanism criteria <i>via</i> charge–spin–coordination of Fe functional units

    Kexin Song, Bin Yang, Xu Zou +2

    Maqola20232 iqtibos
    ABI