Quantum Chemical Calculation and Evaluation of Partition Coefficients for Classical and Emerging Environmentally Relevant Organic Compounds.

Salthammer, Tunga; Grimme, Stefan; Stahn, Marcel; Hohm, Uwe; Palm, Wolf-Ulrich

Salthammer, Tunga; Grimme, Stefan; Stahn, Marcel; Hohm, Uwe; Palm, Wolf-Ulrich.

Affiliation

Salthammer T; Department of Material Analysis and Indoor Chemistry, Fraunhofer WKI, 38108 Braunschweig, Germany.
Grimme S; Mulliken Center for Theoretical Chemistry, Institute for Physical and Theoretical Chemistry, University of Bonn, 53115 Bonn, Germany.
Stahn M; Mulliken Center for Theoretical Chemistry, Institute for Physical and Theoretical Chemistry, University of Bonn, 53115 Bonn, Germany.
Hohm U; Institute of Physical and Theoretical Chemistry, University of BraunschweigâInstitute of Technology, 38106 Braunschweig, Germany.
Palm WU; Institute of Sustainable and Environmental Chemistry, Leuphana University Lüneburg, 21335 Lüneburg, Germany.

Environ Sci Technol ; 56(1): 379-391, 2022 01 04.

Article de En | MEDLINE | ID: mdl-34931808

Sujet(s)
Mots clés

computational chemistry; conformers; emerging pollutants; free energy; partition coefficients; solvation

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Texte intégral: 1 Collection: 01-internacional Base de données: MEDLINE Sujet principal: Eau / Relation quantitative structure-activité Langue: En Journal: Environ Sci Technol Année: 2022 Type de document: Article Pays d'affiliation: Allemagne

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