Automated versus Chemically Intuitive Deconvolution of Density Functional Theory (DFT)-Based Gas-Phase Errors in Nitrogen Compounds-Reference-Cited by-同舟云学术

Automated versus Chemically Intuitive Deconvolution of Density Functional Theory (DFT)-Based Gas-Phase Errors in Nitrogen Compounds

Published:2022-09-02 Issue:36 Volume:61 Page:13375-13382
ISSN:0888-5885
Container-title:Industrial & Engineering Chemistry Research
language:en
Short-container-title:Ind. Eng. Chem. Res.

Author:

Urrego-Ortiz Ricardo¹,Builes Santiago¹^ORCID,Calle-Vallejo Federico²³⁴^ORCID

Affiliation:

1. Escuela de Ciencias Aplicadas e Ingeniería, Universidad EAFIT, Carrera 49 # 7 sur 50, 050022, Medellín, Colombia

2. Department of Materials Science and Chemical Physics & Institute of Theoretical and Computational Chemistry, University of Barcelona, Martí i Franquès 1, 08028 Barcelona, Spain

3. Nano-Bio Spectroscopy Group and European Theoretical Spectroscopy Facility (ETSF), Department of Polymers and Advanced Materials: Physics, Chemistry and Technology, University of the Basque Country UPV/EHU, Avenida Tolosa 72, 20018 San Sebastián, Spain

4. IKERBASQUE, Basque Foundation for Science, Plaza de Euskadi 5, 48009 Bilbao, Spain

Funder

European Commission

Universidad EAFIT

Agencia Estatal de Investigaci?n,Ministerio de Ciencia, Innovaci?n y Universidades

Publisher

American Chemical Society (ACS)

Subject

Industrial and Manufacturing Engineering,General Chemical Engineering,General Chemistry

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.iecr.2c02111

Reference51 articles.