Density-functional theory prediction of the elastic constants of ice Ih-Reference-Cited by-同舟云学术

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Density-functional theory prediction of the elastic constants of ice Ih

Published:2020-02-28 Issue:8 Volume:152 Page:084502
ISSN:0021-9606
Container-title:The Journal of Chemical Physics
language:en
Short-container-title:J. Chem. Phys.

Author:

Santos Rego Jéssica¹^ORCID,de Koning Maurice¹²^ORCID

Affiliation:

1. Instituto de Física Gleb Wataghin, Universidade Estadual de Campinas, UNICAMP, Campinas, 13083-859, São Paulo, Brazil

2. Center for Computing in Engineering and Sciences, Universidade Estadual de Campinas, UNICAMP, Campinas, 13083-861 São Paulo, Brazil

Funder

Fundação de Amparo à Pesquisa do Estado de São Paulo

Conselho Nacional de Desenvolvimento Científico e Tecnológico

Publisher

AIP Publishing

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://aip.scitation.org/doi/pdf/10.1063/1.5142710

Reference70 articles.

1. Sum-Frequency Vibrational Spectroscopy on Water Interfaces: Polar Orientation of Water Molecules at Interfaces

2. Water structure and chaotropicity: their uses, abuses and biological implications

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1. Are Elastic Properties of Molecular Crystals within Reach of Density Functional Theory? Accuracy, Robustness, and Reproducibility of Current Approaches;Crystal Growth & Design;2024-04-15

2. Finite-Temperature Mechanical Properties of Organic Molecular Crystals from Classical Molecular Simulation;Crystal Growth & Design;2023-03-23

3. Performance comparison of r2SCAN and SCAN metaGGA density functionals for solid materials via an automated, high-throughput computational workflow;Physical Review Materials;2022-01-07

4. Density functional theory predictions of the mechanical properties of crystalline materials;CrystEngComm;2021

5. Crystal imperfections in ice Ih;The Journal of Chemical Physics;2020-09-21

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