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Role of Microsolvation and Quantum Effects in the Accurate Prediction of Kinetic Isotope Effects: The Case of Hydrogen Atom Abstraction in Ethanol by Atomic Hydrogen in Aqueous Solution.
Kannath S, Adamczyk P, Ferro-Costas D, Fernández-Ramos A, Major DT, Dybala-Defratyka A. Kannath S, et al. Among authors: adamczyk p. J Chem Theory Comput. 2020 Feb 11;16(2):847-859. doi: 10.1021/acs.jctc.9b00774. Epub 2020 Jan 21. J Chem Theory Comput. 2020. PMID: 31904954 Free PMC article.
Resolving Discrepancy between Theory and Experiment in 4-Nitrotoluene Oxidation.
Klajman K, Ciepielowski G, Kamiński R, Adamczyk P, Paneth P. Klajman K, et al. Among authors: adamczyk p. J Phys Chem A. 2017 Sep 7;121(35):6638-6645. doi: 10.1021/acs.jpca.7b05474. Epub 2017 Aug 28. J Phys Chem A. 2017. PMID: 28806085
Although a few theory levels matched the experimental results obtained by compound specific isotope analysis (CSIA) for 4NT, they failed in reproducing results for other nitrotoluene derivatives studied previously [Wijker, R.S.; Adamczyk, P.; Bolotin, J.; Paneth, …
Although a few theory levels matched the experimental results obtained by compound specific isotope analysis (CSIA) for 4NT, they failed in …
278 results