The accuracy challenge of the DFT-based molecular assignment of 13C MAS NMR characterization of surface intermediates in zeolite catalysis › Research Explorer

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The accuracy challenge of the DFT-based molecular assignment of ¹³C MAS NMR characterization of surface intermediates in zeolite catalysis

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Physical Chemistry Section

DOI

https://doi.org/10.1039/d0cp04439c
Final published version

Alexander A. Kolganov
Anton A. Gabrienko
Ivan Yu Chernyshov
Alexander G. Stepanov
Evgeny A. Pidko

Original language	English
Pages (from-to)	24004-24013
Number of pages	10
Journal	Physical chemistry chemical physics : PCCP
Volume	22
Issue number	41
DOIs	https://doi.org/10.1039/d0cp04439c
Publication status	Published - 7 Nov 2020

OECD FOS+WOS

Research areas

SOLID-STATE NMR, GAUSSIAN-BASIS SETS, METHANE ACTIVATION, METHOXY GROUPS, ZSM-5 ZEOLITE, ADJUSTABLE-PARAMETERS, MECHANISTIC INSIGHTS, DENSITY FUNCTIONALS, EXCHANGED ZEOLITES, CHEMICAL-SHIFTS

ID: 25864920