Density-Functional Tight-Binding Parameters for Bulk Zirconium: A Case Study for Repulsive Potentials-Reference-Cited by-同舟云学术

Density-Functional Tight-Binding Parameters for Bulk Zirconium: A Case Study for Repulsive Potentials

Published:2021-03-01 Issue:10 Volume:125 Page:2184-2196
ISSN:1089-5639
Container-title:The Journal of Physical Chemistry A
language:en
Short-container-title:J. Phys. Chem. A

Author:

Hutama Aulia Sukma¹²^ORCID,Chou Chien-pin³,Nishimura Yoshifumi⁴,Witek Henryk A.³⁵⁶^ORCID,Irle Stephan⁷^ORCID

Affiliation:

1. Department of Chemistry, Nagoya University, Nagoya 464-8601, Japan

2. Department of Chemistry, Faculty of Mathematics and Natural Sciences, Universitas Gadjah Mada, Yogyakarta 55281, Indonesia

3. Department of Applied Chemistry, National Chiao Tung University, Hsinchu 30010, Taiwan

4. Waseda Research Institute for Science and Engineering, Waseda University, Tokyo 169-8555, Japan

5. Institute of Molecular Science, National Chiao Tung University, Hsinchu 30010, Taiwan

6. Center for Emergent Functional Matter Science, National Chiao Tung University, Hsinchu 30010, Taiwan

7. Computational Sciences and Engineering Division & Chemical Sciences Division, Oak Ridge National Laboratory, Oak Ridge, Tennessee 37830, United States

Funder

Oak Ridge National Laboratory

Core Research for Evolutional Science and Technology

Lembaga Pengelola Dana Pendidikan

Ministry of Science and Technology, Taiwan

Faculty of Mathematics and Natural Sciences, Universitas Gadjah Mada

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jpca.0c11178

Reference46 articles.

1. Ceramic materials for thermal barrier coatings

2. CuO/ZrO2 catalysts for water–gas shift reaction: Nature of catalytically active copper species

3. Solid oxide fuel cells—a challenge for materials chemists?

4. The embedded-atom method: a review of theory and applications

5. ReaxFF: A Reactive Force Field for Hydrocarbons

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