Compound-specific, intra-molecular, and clumped 13C fractionations in the thermal generation and decomposition of ethane and propane: A DFT and kinetic investigation-Reference-Cited by-同舟云学术

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Compound-specific, intra-molecular, and clumped 13C fractionations in the thermal generation and decomposition of ethane and propane: A DFT and kinetic investigation

Published:2024-06 Issue: Volume:375 Page:50-63
ISSN:0016-7037
Container-title:Geochimica et Cosmochimica Acta
language:en
Short-container-title:Geochimica et Cosmochimica Acta

Author:

Xia Xinyu^ORCID,Gao Yongli^ORCID

Publisher

Elsevier BV

Reference76 articles.

1. Calculation of equilibrium constants for isotopic exchange reactions;Bigeleisen;J. Chem. Phys.,1947

2. B97–3c: a revised low-cost variant of the B97-D density functional method;Brandenburg;J. Chem. Phys.,2018

3. Best-practice DFT protocols for basic molecular computational chemistry;Bursch;Angew. Chem. Int. Ed.,2022

4. Extension of the D3 dispersion coefficient model;Caldeweyher;J. Chem. Phys.,2017

5. High-pressure reaction profiles and activation volumes of 1, 3-cyclohexadiene dimerizations computed by the extreme pressure-polarizable continuum model (XP-PCM);Chen;Chem.-Eur. J.,2022

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