Theoretical Evaluation of the Molecular Inclusion Process between Chlordecone and Cyclodextrins: A New Method for Mitigating the Basis Set Superposition Error in the Case of an Implicit Solvation Model-Reference-Cited by-同舟云学术

Theoretical Evaluation of the Molecular Inclusion Process between Chlordecone and Cyclodextrins: A New Method for Mitigating the Basis Set Superposition Error in the Case of an Implicit Solvation Model

Published:2020-02-27 Issue:4 Volume:60 Page:2115-2125
ISSN:1549-9596
Container-title:Journal of Chemical Information and Modeling
language:en
Short-container-title:J. Chem. Inf. Model.

Author:

Gamboa-Carballo Juan José¹²^ORCID,Ferino-Pérez Anthuan¹,Rana Vijay Kumar²,Levalois-Grützmacher Joëlle²³,Gaspard Sarra⁴,Montero-Cabrera Luis Alberto⁵^ORCID,Jáuregui-Haza Ulises Javier¹⁶^ORCID

Affiliation:

1. Instituto Superior de Tecnologías y Ciencias Aplicadas, Universidad de La Habana, Avenida Salvador Allende 1110, La Habana CP 10600, Cuba

2. Laboratory of Inorganic Chemistry, Department of Chemistry and Applied Biosciences, ETH Zurich, Vladimir-Prelog-Weg 1, Zurich CH-8093, Switzerland

3. Department of Chemistry, Université des Antilles, Fouillole, Pointe-à-Pitre 97157, Guadeloupe, France

4. Laboratoire COVACHIM M2E, Université des Antilles, Fouillole, Pointe-à-Pitre 97157, Guadeloupe, France

5. Facultad de Química, Universidad de La Habana, Zapata s/n, Plaza, La Habana CP 10400, Cuba

6. Instituto Tecnológico de Santo Domingo, Av. de Los Próceres 49, Santo Domingo 10602, Dominican Republic

Funder

Instituto Tecnol?gico de Santo Domingo

Publisher

American Chemical Society (ACS)

Subject

Library and Information Sciences,Computer Science Applications,General Chemical Engineering,General Chemistry

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jcim.9b01064

Reference64 articles.

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2. Toxicological Review of Chlordecone (Kepone), Report no. EPA/635/R-07/004F. U.S. Environmental Protection Agency: Washington, DC, September 2009; pp 1–119.

3. Chlordecone fate and mineralisation in a tropical soil (andosol) microcosm under aerobic conditions

4. Reductive dechlorination and degradation of mirex and kepone with vitamin B12s

5. Conversion of Kepone byMethanosarcina thermophila

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