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Catalysis informatics

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3 results in Keywords: Catalysis informatics

Theoretical and Computational Chemistry

Graph Theory Approach to High-Throughput Surface Adsorption Structure Generation

Jacob Boes, Osman Mamun, Kirstin Winther, Thomas Bligaard

Version 1 posted 08 November 2018

908

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Organic Chemistry

Data-Driven Catalyst Optimization for Stereodivergent Asymmetric Synthesis of α-Allyl Carboxylic Acids by Iridium/boron Hybrid Catalysis

Hongyu Chen, Shigeru Yamaguchi, Yuya Morita, Hiroyasu Nakao, Xiangning Zhai, Yohei Shimizu, Harunobu Mitsunuma, Motomu Kanai

Version 1 posted 13 May 2021

628

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Theoretical and Computational Chemistry

Catalysis-hub.org: An Open Electronic Structure Database for Surface Reactions

Kirsten Winther, Max J. Hoffmann, Osman Mamun, Jacob R. Boes, Jens K. Nørskov, Michal Bajdich, Thomas Bligaard

Version 2 posted 19 November 2018

1,712

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2

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