Seeking the Optimal Descriptor for SN2 Reactions through Statistical Analysis of Density Functional Theory Results-Reference-Cited by-同舟云学术

Seeking the Optimal Descriptor for SN2 Reactions through Statistical Analysis of Density Functional Theory Results

Published:2021-12-22 Issue:1 Volume:87 Page:363-372
ISSN:0022-3263
Container-title:The Journal of Organic Chemistry
language:en
Short-container-title:J. Org. Chem.

Author:

Morán-González Lucía¹^ORCID,Besora Maria²^ORCID,Maseras Feliu¹^ORCID

Affiliation:

1. Institute of Chemical Research of Catalonia (ICIQ), The Barcelona Institute of Science and Technology, Avgda. Països Catalans, 16, 43007 Tarragona, Catalonia, Spain

2. Departament de Química Física i Inorgànica, Universitat Rovira i Virgili, c/Marcel·lí Domingo s/n, 43007 Tarragona, Catalonia, Spain

Funder

Ministerio de Econom??a, Industria y Competitividad, Gobierno de Espa??a

Ag??ncia de Gesti?? d???Ajuts Universitaris i de Recerca

Generalitat de Catalunya

Publisher

American Chemical Society (ACS)

Subject

Organic Chemistry

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.joc.1c02387

Reference60 articles.

1. Organic reactivity from mechanism to machine learning

2. Combining Machine Learning and Computational Chemistry for Predictive Insights Into Chemical Systems

3. tmQM Dataset—Quantum Geometries and Properties of 86k Transition Metal Complexes

4. Planning chemical syntheses with deep neural networks and symbolic AI

Cited by 5 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. Comparison of dimensionality reduction techniques for the visualisation of chemical space in organometallic catalysis;Artificial Intelligence Chemistry;2024-06

2. Hidden descriptors: Using statistical treatments to generate better descriptor sets;Artificial Intelligence Chemistry;2024-06

3. In Silico Chemical Experiments in the Age of AI: From Quantum Chemistry to Machine Learning and Back;Advanced Materials;2024-05-25

4. A computational search of the ideal metal fragment for monohapto coordination of dihydrogen;Australian Journal of Chemistry;2023-09-21

5. Machine Learning Descriptors for Data‐Driven Catalysis Study;Advanced Science;2023-05-16