pKa prediction of per- and polyfluoroalkyl acids in water using in silico gas phase stretching vibrational frequencies and infrared intensities.

Murillo-Gelvez, Jimmy; Dmitrenko, Olga; Torralba-Sanchez, Tifany L; Tratnyek, Paul G; Di Toro, Dominic M

pK_a prediction of per- and polyfluoroalkyl acids in water using in silico gas phase stretching vibrational frequencies and infrared intensities.

Murillo-Gelvez, Jimmy; Dmitrenko, Olga; Torralba-Sanchez, Tifany L; Tratnyek, Paul G; Di Toro, Dominic M.

Afiliação

Murillo-Gelvez J; Department of Civil and Environmental Engineering, University of Delaware, Newark, DE 19716, USA. dditoro@udel.edu.
Dmitrenko O; Department of Chemistry and Biochemistry, University of Delaware, Newark, DE 19716, USA.
Torralba-Sanchez TL; Mutch Associates LLC, Hawthorne, NY 10532, USA.
Tratnyek PG; OHSU-PSU School of Public Health, Oregon Health & Science University, Portland, OR 97239, USA.
Di Toro DM; Department of Civil and Environmental Engineering, University of Delaware, Newark, DE 19716, USA. dditoro@udel.edu.

Phys Chem Chem Phys ; 25(36): 24745-24760, 2023 Sep 20.

Article em En | MEDLINE | ID: mdl-37671434

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Texto completo: 1 Coleções: 01-internacional Base de dados: MEDLINE Tipo de estudo: Prognostic_studies / Risk_factors_studies Idioma: En Revista: Phys Chem Chem Phys Ano de publicação: 2023 Tipo de documento: Article

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