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10683 Yu, H., Kühne, R., Ebert, R.-U., Schüürmann, G. (2010):
Comparative analysis of QSAR models for predicting pKa of organic oxygen acids and nitrogen bases from molecular structure
J. Chem Inf. Model. 50 (11), 1949 - 1960
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11620 Yu, H., Kühne, R., Ebert, R.-U., Schüürmann, G. (2011):
Prediction of the dissociation constant pKa of organic acids from local molecular parameters of their electronic ground state
J. Chem Inf. Model. 51 (9), 2336 - 2344
full text (doi)
16486 Yu, H., Wondrousch, D., Yuan, Q., Lin, H., Chen, J., Hong, H., Schüürmann, G. (2015):
Modeling and predicting pKa values of mono-hydroxylated polychlorinated biphenyls (HO-PCBs) and polybrominated diphenyl ethers (HO-PBDEs) by local molecular descriptors
Chemosphere 138 , 829 - 836
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21309 Zhang, Q., Ji, S., Chai, L., Yang, F., Zhao, M., Liu, W., Schüürmann, G., Ji, L. (2018):
Metabolic mechanism of aryl phosphorus flame retardants by cytochromes P450: A combined experimental and computational study on triphenyl phosphate
Environ. Sci. Technol. 52 (24), 14411 - 14421
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24163 Zhang, S., Adrian, L., Schüürmann, G. (2020):
Dehalococcoides-mediated B12-dependent reductive dehalogenation of aromatics does not proceed through outer-sphere electron transfer
Environ. Sci. Technol. 54 (24), 15751 - 15758
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20076 Zhang, S., Adrian, L., Schüürmann, G. (2018):
Interaction mode and regioselectivity in vitamin B12-dependent dehalogenation of aryl halides by Dehalococcoides mccartyi strain CBDB1
Environ. Sci. Technol. 52 (4), 1834 - 1843
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18660 Zhang, S., Wondrousch, D., Cooper, M., Zinder, S.H., Schüürmann, G., Adrian, L. (2017):
Anaerobic dehalogenation of chloroanilines by Dehalococcoides mccartyi strain CBDB1 and Dehalobacter strain 14DCB1 via different pathways as related to molecular electronic structure
Environ. Sci. Technol. 51 (7), 3714 - 3724
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