Performance of the r<sup>2</sup>SCAN Functional in Transition Metal Oxides-Reference-Cited by-同舟云学术

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Performance of the r²SCAN Functional in Transition Metal Oxides

Published:2023-06-17 Issue:13 Volume:19 Page:4202-4215
ISSN:1549-9618
Container-title:Journal of Chemical Theory and Computation
language:en
Short-container-title:J. Chem. Theory Comput.

Author:

Swathilakshmi S.¹,Devi Reshma¹,Sai Gautam Gopalakrishnan¹^ORCID

Affiliation:

1. Department of Materials Engineering, Indian Institute of Science, Bengaluru 560012, India

Funder

Science and Engineering Research Board

Indian Institute of Science

Ministry of Education, India

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry,Computer Science Applications

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jctc.3c00030

Reference110 articles.

1. Density Functional Theory of Electronic Structure

2. Computational predictions of energy materials using density functional theory

3. Performance of various density-functional approximations for cohesive properties of 64 bulk solids

4. High magnesium mobility in ternary spinel chalcogenides

5. Structure prediction drives materials discovery

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1. Untangling individual cation roles in rock salt high-entropy oxides;Acta Materialia;2024-10

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3. The comparative study of structural, optoelectronic and thermoelectric properties of Li-based half-Heusler alloys via GGA and meta-GGA functionals;Computational Materials Science;2024-09

4. Influence of Domain Size and Support Composition on the Reducibility of SiO₂ and TiO₂ Supported Tungsten Oxide Clusters;The Journal of Physical Chemistry C;2024-08-14

5. Elucidating the Electrochemical Properties of LiFe_0.5Mn_1.5O₄ as a High-Voltage, Low-Cost Material;The Journal of Physical Chemistry C;2024-06-27

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