Description
Complete dataset (archive) of computational results (optimized structures, energetics, predicted spectroscopic data) for the publication <div>A. A. Kolganov, A. A. Gabrienko, I. Yu. Chernyshov, A. G. Stepanov, E. A. Pidko "The accuracy challenge of DFT-based molecular assignment of 13C MAS NMR characterization of surface intermediates in zeolite catalysis" Phys. Chem. Chem. Phys. 2020
DOI: 10.1039/D0CP04439C
DOI: 10.1039/D0CP04439C
| Date made available | 1 Oct 2020 |
|---|---|
| Publisher | TU Delft - 4TU.ResearchData |
Research output
- 1 Article
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The accuracy challenge of the DFT-based molecular assignment of 13C MAS NMR characterization of surface intermediates in zeolite catalysis
Kolganov, A. A., Gabrienko, A. A., Chernyshov, I. Y., Stepanov, A. G. & Pidko, E. A., 2020, In: Physical chemistry chemical physics : PCCP. 22, 41, p. 24004-24013Research output: Contribution to journal › Article › Scientific › peer-review
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