Accurate Prediction of Absolute Acidity Constants in Water with a Polarizable Force Field: Substituted Phenols, Methanol, and Imidazole
Author:
Affiliation:
1. Department of Chemistry, Central Michigan University, Mount Pleasant, Michigan 48859
Publisher
American Chemical Society (ACS)
Subject
Materials Chemistry,Surfaces, Coatings and Films,Physical and Theoretical Chemistry
Link
https://pubs.acs.org/doi/pdf/10.1021/jp050156r
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1. Application of an integrated MOZYME+DFT method to pKa calculations for proteins
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