Active learning guides discovery of a champion four-metal perovskite oxide for oxygen evolution electrocatalysis

A Comprehensive Discovery Platform for Organophosphorus Ligands for Catalysis

(2022) Tobias Gensch et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Machine learning with knowledge constraints for process optimization of open-air perovskite solar cell manufacturing

(2022) Zhe Liu et al.   Joule

Artificially steering electrocatalytic oxygen evolution reaction mechanism by regulating oxygen defect contents in perovskites

(2022) Min Lu et al.   Science Advances

Using Machine Learning to Predict Oxygen Evolution Activity for Transition Metal Hydroxide Electrocatalysts

(2022) Xue Jiang et al.   ACS Applied Materials & Interfaces

Closed-loop optimization of general reaction conditions for heteroaryl Suzuki-Miyaura coupling

(2022) Nicholas H. Angello et al.   SCIENCE

Bayesian reaction optimization as a tool for chemical synthesis

(2021) Benjamin J. Shields et al.   NATURE

Machine learning for perovskite materials design and discovery

(2021) Qiuling Tao et al.   npj Computational Materials

Advanced High Entropy Perovskite Oxide Electrocatalyst for Oxygen Evolution Reaction

(2021) Thi Xuyen Nguyen et al.   ADVANCED FUNCTIONAL MATERIALS

Scaffold‐directed face selectivity Machine‐Learned from vectors of non‐covalent interactions

(2021) Martyna Moskal et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Single-atom alloy catalysts designed by first-principles calculations and artificial intelligence

(2021) Zhong-Kang Han et al.   Nature Communications

Machine learning-accelerated prediction of overpotential of oxygen evolution reaction of single-atom catalysts

(2021) Lianping Wu et al.   iScience

Development of Perovskite Oxide‐Based Electrocatalysts for Oxygen Evolution Reaction

(2021) Dong Liu et al.   Small

Surface Electronegativity as Activity Descriptor to Screen Oxygen Evolution Reaction Catalysts of Li-O2 Battery

(2020) Xiaolin Zhao et al.   ACS Applied Materials & Interfaces

Enhanced Catalytic Activity and Stability of the Oxygen Evolution Reaction on Tetravalent Mixed Metal Oxide

(2020) Ikuya Yamada et al.   CHEMISTRY OF MATERIALS

Accelerated discovery of CO2 electrocatalysts using active machine learning

(2020) Miao Zhong et al.   NATURE

An Adaptive Machine Learning Strategy for Accelerating Discovery of Perovskite Electrocatalysts

(2020) Zheng Li et al.   ACS Catalysis

Simple descriptor derived from symbolic regression accelerating the discovery of new perovskite catalysts

(2020) Baicheng Weng et al.   Nature Communications

Computational planning of the synthesis of complex natural products

(2020) Barbara Mikulak-Klucznik et al.   NATURE

Using nature’s blueprint to expand catalysis with Earth-abundant metals

(2020) R. Morris Bullock et al.   SCIENCE

Prediction of higher-selectivity catalysts by computer-driven workflow and machine learning

(2019) Andrew F. Zahrt et al.   SCIENCE

Exploiting machine learning for end-to-end drug discovery and development

(2019) Sean Ekins et al.   NATURE MATERIALS

Applications of machine learning in drug discovery and development

(2019) Jessica Vamathevan et al.   NATURE REVIEWS DRUG DISCOVERY

Improving the Activity for Oxygen Evolution Reaction by Tailoring Oxygen Defects in Double Perovskite Oxides

(2019) Yunmin Zhu et al.   ADVANCED FUNCTIONAL MATERIALS

Holistic prediction of enantioselectivity in asymmetric catalysis

(2019) Jolene P. Reid et al.   NATURE

A robotic platform for flow synthesis of organic compounds informed by AI planning

(2019) Connor W. Coley et al.   SCIENCE

Iron-facilitated dynamic active-site generation on spinel CoAl2O4 with self-termination of surface reconstruction for water oxidation

(2019) Tianze Wu et al.   Nature Catalysis

Machine Learning for Catalysis Informatics: Recent Applications and Prospects

(2019) Takashi Toyao et al.   ACS Catalysis

Predicting the thermodynamic stability of perovskite oxides using machine learning models

(2018) Wei Li et al.   COMPUTATIONAL MATERIALS SCIENCE

Transition Metal Oxides as Electrocatalysts for the Oxygen Evolution Reaction in Alkaline Solutions: An Application-Inspired Renaissance

(2018) Fang Song et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Prediction of Major Regio-, Site-, and Diastereoisomers in Diels-Alder Reactions by Using Machine-Learning: The Importance of Physically Meaningful Descriptors

(2018) Wiktor Beker et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Activating lattice oxygen redox reactions in metal oxides to catalyse oxygen evolution

(2017) Alexis Grimaud et al.   Nature Chemistry

Dynamic surface self-reconstruction is the key of highly active perovskite nano-electrocatalysts for water splitting

(2017) Emiliana Fabbri et al.   NATURE MATERIALS

Energy and fuels from electrochemical interfaces

(2017) Vojislav R. Stamenkovic et al.   NATURE MATERIALS

Combining theory and experiment in electrocatalysis: Insights into materials design

(2017) Zhi Wei Seh et al.   SCIENCE

A tailored double perovskite nanofiber catalyst enables ultrafast oxygen evolution

(2017) Bote Zhao et al.   Nature Communications

Spin-State Regulation of Perovskite Cobaltite to Realize Enhanced Oxygen Evolution Activity

(2017) Yun Tong et al.   Chem

Inorganic perovskite photocatalysts for solar energy utilization

(2016) Guan Zhang et al.   CHEMICAL SOCIETY REVIEWS

Descriptors of Oxygen-Evolution Activity for Oxides: A Statistical Evaluation

(2015) Wesley T. Hong et al.   Journal of Physical Chemistry C

Benchmarking Heterogeneous Electrocatalysts for the Oxygen Evolution Reaction

(2013) Charles C. L. McCrory et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Oxygen electrocatalysts for water electrolyzers and reversible fuel cells: status and perspective

(2012) Sehkyu Park et al.   Energy & Environmental Science

Perspective on density functional theory

(2012) Kieron Burke   JOURNAL OF CHEMICAL PHYSICS

A Perovskite Oxide Optimized for Oxygen Evolution Catalysis from Molecular Orbital Principles

(2011) J. Suntivich et al.   SCIENCE

Towards the computational design of solid catalysts

(2009) J. K. Nørskov et al.   Nature Chemistry