A DFT/machine‐learning hybrid method for the prediction of 3 J HCCH couplings-Reference-Cited by-同舟云学术

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A DFT/machine‐learning hybrid method for the prediction of 3 J HCCH couplings

Published:2020-08-25 Issue:4 Volume:59 Page:414-422
ISSN:0749-1581
Container-title:Magnetic Resonance in Chemistry
language:en
Short-container-title:Magn Reson Chem

Author:

Navarro‐Vázquez Armando¹^ORCID

Affiliation:

1. Departamento de Química Fundamental, CCEN Universidade Federal de Pernambuco Recife Pernambuco Brazil

Funder

Fundação de Amparo à Ciência e Tecnologia do Estado de Pernambuco

Conselho Nacional de Desenvolvimento Científico e Tecnológico

Publisher

Wiley

Subject

General Materials Science,General Chemistry

Link

https://onlinelibrary.wiley.com/doi/pdf/10.1002/mrc.5087

Reference47 articles.

1. Walking in the woods with quantum chemistry – applications of quantum chemical calculations in natural products research

2. A guide to small-molecule structure assignment through computation of (1H and 13C) NMR chemical shifts

3. State of the art and perspectives in the application of quantum chemical prediction of 1 H and 13 C chemical shifts and scalar couplings for structural elucidation of organic compounds

4. Computational Chemistry to the Rescue: Modern Toolboxes for the Assignment of Complex Molecules by GIAO NMR Calculations

5. C.Altona eMagRes 2007 https://doi.org/10.1002/9780470034590.emrstm0587

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1. ML-J-DP4: An Integrated Quantum Mechanics-Machine Learning Approach for Ultrafast NMR Structural Elucidation;Organic Letters;2022-05-04

2. Deep dive into machine learning density functional theory for materials science and chemistry;Physical Review Materials;2022-04-05

3. Ab Initio Machine Learning in Chemical Compound Space;Chemical Reviews;2021-08-13

4. Improved Prediction of Carbonless NMR Spectra by the Machine Learning of Theoretical and Fragment Descriptors for Environmental Mixture Analysis;Analytical Chemistry;2021-04-30

5. How large a 3 J HCCH coupling can be? Prediction of giant vicinal couplings in quinonoid systems;Magnetic Resonance in Chemistry;2020-06-03

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