DFT Modeling of Polyethylene Chains Cross-linked by Selected ns1 and ns2 Metal Atoms-Reference-Cited by-同舟云学术

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DFT Modeling of Polyethylene Chains Cross-linked by Selected ns¹ and ns² Metal Atoms

Published:2024-09-02 Issue: Volume: Page:
ISSN:1089-5639
Container-title:The Journal of Physical Chemistry A
language:en
Short-container-title:J. Phys. Chem. A

Author:

Vrška Dávid¹,Urban Miroslav¹^ORCID,Neogrády Pavel¹,Pittner Jiří²,Blaško Martin³,Pitoňák Michal¹⁴^ORCID

Affiliation:

1. Department of Physical and Theoretical Chemistry, Faculty of Natural Sciences, Comenius University in Bratislava, Ilkovičova 6, Bratislava SK-84215, Slovakia

2. Jaroslav Heyrovský Institute of Physical Chemistry of the Czech Academy of Sciences, Dolejškova 3, Prague 8 CZ-18223, Czech Republic

3. Centre of Operations Computing Centre of SAS, Slovak Academy of Sciences, Dúbravská cesta 9, Bratislava SK-84535, Slovakia

4. Slovak National Supercomputing Centre, Dúbravská cesta 9, Bratislava SK-84104, Slovakia

Funder

Vedeck? Grantov? Agent?ra M?VVa? SR a SAV

Agent?ra na Podporu V?skumu a V?voja

Publisher

American Chemical Society (ACS)

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jpca.4c04755

Reference76 articles.

1. Efficient iterative schemes forab initiototal-energy calculations using a plane-wave basis set

2. Improved Description of the Structure of Molecular and Layered Crystals: Ab Initio DFT Calculations with van der Waals Corrections

3. Highly accurate treatment of electron correlation in polymers: coupled-cluster and many-body perturbation theories

4. Coupled-cluster singles and doubles for extended systems

5. Bartlett, R. J. Theory and Applications of Computational Chemistry; Elsevier, 2005; pp. 11911221.

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