Thermal smearing in DFT calculations: How small is really small? A case of La and Lu atoms adsorbed on graphene-Reference-Cited by-同舟云学术

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Thermal smearing in DFT calculations: How small is really small? A case of La and Lu atoms adsorbed on graphene

Published:2020-12 Issue: Volume:25 Page:101595
ISSN:2352-4928
Container-title:Materials Today Communications
language:en
Short-container-title:Materials Today Communications

Author:

Basiuk Vladimir A.^ORCID,Prezhdo Oleg V.^ORCID,Basiuk Elena V.^ORCID

Funder

Consejo Nacional de Ciencia y Tecnología

National Science Foundation

Dirección General de Asuntos del Personal Académico, Universidad Nacional Autónoma de México

Publisher

Elsevier BV

Subject

Materials Chemistry,Mechanics of Materials,General Materials Science

Reference49 articles.

1. First-principles calculation of the equilibrium ground-state properties of transition metals: applications to Nb and Mo;Fu;Phys. Rev. B,1983

2. A density functional study of small nickel clusters;Michelini;Int. J. Quantum Chem.,1998

3. Evaluation of Electronic Coupling in Transition-Metal Systems Using DFT: Application to the Hexa-Aquo Ferric−Ferrous Redox Couple

4. Electron smearing in DFT calculations: a case study of doxorubicin interaction with single-walled carbon nanotubes;Basiuk;Int. J. Quantum Chem.,2011

5. Synthesis of sulfonated catalyst from bituminous coal to catalyze esterification for biodiesel production with promoted mechanism analysis;Xincheng;J. Ind. Eng. Chem.,2019

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