Density functional tight-binding derived data of gas capture in functionalized carbophenes-Reference-Cited by-同舟云学术

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Density functional tight-binding derived data of gas capture in functionalized carbophenes

Published:2024-08 Issue: Volume:55 Page:110652
ISSN:2352-3409
Container-title:Data in Brief
language:en
Short-container-title:Data in Brief

Author:

Junkermeier Chad E.^ORCID,Kobebel Jedediah,Lavarez Kat^ORCID,Adra R. Martin^ORCID,Yang Jirui^ORCID,Diaz Valeria Aparicio,Paupitz Ricardo,Psofogiannaki George

Funder

CNPq

National Science Foundation

FAPESP

Publisher

Elsevier BV

Reference16 articles.

1. C.E. Junkermeier, et al. DFTB based models of gas molecules adsorbed in functionalized carbophenes (2024), doi:10.17632/BXKBBS2553.3.

2. Functionalized carbophenes as high-capacity versatile gas adsorbents: an ab initio study;Junkermeier;Comput. Mater. Sci.,2024

3. edn-format/edn: Extensible Data Notation;Hickey,2014

4. Th. DFTB+, a Sparse Matrix-Based Implementation of the DFTB Method;Aradi;J. Phys. Chem A,2007

5. Parametrization of the SCC-DFTB Method for Halogens;Kubar;J. Chem. Theory Comput.,2013

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