High-throughput computational workflow for ligand discovery in catalysis with the CSD-Reference-Cited by-同舟云学术

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High-throughput computational workflow for ligand discovery in catalysis with the CSD

Published:2023 Issue:8 Volume:13 Page:2407-2420
ISSN:2044-4753
Container-title:Catalysis Science & Technology
language:en
Short-container-title:Catal. Sci. Technol.

Author:

Short Marc A. S.¹^ORCID,Tovee Clare A.²^ORCID,Willans Charlotte E.³^ORCID,Nguyen Bao N.³^ORCID

Affiliation:

1. School of Chemical and Process Engineering, University of Leeds, Woodhouse Lane, Leeds LS2 9JT, UK

2. The Cambridge Crystallographic Data Centre, 12 Union Road, Cambridge, CB2 1EZ, UK

3. School of Chemistry, University of Leeds, Woodhouse Lane, Leeds LS2 9JT, UK

Abstract

A novel semi-automated, high-throughput computational workflow for ligand/catalyst discovery based on the Cambridge Structural Database is reported.

Funder

Engineering and Physical Sciences Research Council

Cambridge Crystallographic Data Centre

Publisher

Royal Society of Chemistry (RSC)

Subject

Catalysis

Link

http://pubs.rsc.org/en/content/articlepdf/2023/CY/D3CY00083D

Reference66 articles.

1. A reactivity model for oxidative addition to palladium enables quantitative predictions for catalytic cross-coupling reactions

2. A Comprehensive Discovery Platform for Organophosphorus Ligands for Catalysis

3. Mapping the properties of bidentate ligands with calculated descriptors (LKB-bid)

4. Computational Ligand Descriptors for Catalyst Design

5. Expansion of the Ligand Knowledge Base for Chelating P,P-Donor Ligands (LKB-PP)

Cited by 4 articles. 订阅此论文施引文献订阅此论文施引文献，注册后可以免费订阅5篇论文的施引文献，订阅后可以查看论文全部施引文献

1. Going beyond the Ordered Bulk: A Perspective on the Use of the Cambridge Structural Database for Predictive Materials Design;Crystal Growth & Design;2024-08-19

2. What has scripting ever done for us? The CSD Python application programming interface (API);Journal of Applied Crystallography;2024-07-29

3. Automated Transition Metal Catalysts Discovery and Optimisation with AI and Machine Learning;ChemCatChem;2024-02-20

4. Large Computational Survey of Intrinsic Reactivity of Aromatic Carbon Atoms with Respect to a Model Aldehyde Oxidase;Journal of Chemical Theory and Computation;2023-12-12

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