5 records found.
Hydrogen Equation of State with SCAN-VV10
- Dataset
- Creator
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;Cesare Cozza (author) (Search by this author)Department of Astrophysics, University of ZurichKousuke Nakano (author) (Search by this author)Center for Basic Research on Materials, National Institute for Materials Science (NIMS)
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;Saburo Howard (author) (Search by this author)Department of Astrophysics, University of Zurich;Hao Xie (author) (Search by this author)Department of Astrophysics, University of Zurich;Ravit Helled (author) (Search by this author)Department of Astrophysics, University of ZurichGuglielmo Mazzola (author) (Search by this author)Department of Astrophysics, University of Zurich - Keyword
- Hydrogen, Equation of State, DFT, SCAN-VV10
- Date published
- Updated at
- 2026-01-20 08:34:18 +0900
MFe6X4 system (M = Mg, Sc, Zr; X = Al, Si, P, Ga, Ge, In, Sn, Sb) as possible ’gap’ magnets
- Journal article
- Creator
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;Alena Vishina (author) (Search by this author)a Department of Physics and Astronomy, Uppsala University;Rebecca Clulow (author) (Search by this author);Daniel Hedlund (author) (Search by this author);Vitalii Shtender (author) (Search by this author);Peter Svedlindh (author) (Search by this author);Martin Sahlberg (author) (Search by this author);Olle Eriksson (author) (Search by this author)Heike C. Herper (author) (Search by this author)
- Keyword
- Permanent magnets, magnetic anisotropy, DFT, magnetism, rare-earth-free
- Date published
- 2025-12-31
- Updated at
- 2025-08-18 16:30:29 +0900
Theoretically designed M@diaza[2.2.2]cryptand complexes: the role of non-covalent interactions in promoting NLO properties of organic electrides
- Journal article
- Creator
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;Atazaz Ahsin (author) (Search by this author)Toyota Central R&D Labs. Inc;Aamna Qamar (author) (Search by this author);Qing Lu (author) (Search by this author)Beijing National Laboratory for Molecular Sciences, Chinese Academy of SciencesWensheng Bian (author) (Search by this author)Beijing National Laboratory for Molecular Sciences, Chinese Academy of Sciences
- Keyword
- Electrides, Excess electrons, Optoelectronic, Molecular dynamics, DFT
- Date published
- 2024-12-31
- Updated at
- 2024-06-03 16:30:17 +0900
Engineering the electronic properties of MoTe2 via defect control
- Journal article
- Creator
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;Celal Yelgel (author) (Search by this author)Övgü C. Yelgel (author) (Search by this author)The Computational Modelling Laboratory, Recep Tayyip Erdogan University,
- Keyword
- Transition metal dichalcogenides, DFT, MoTe2, defect control, electronic properties
- Date published
- 2024-12-31
- Updated at
- 2025-07-16 16:14:08 +0900
Lattice deformation and phase transition of aluminum nitride studied by density functional theory calculations
- Journal article
- Creator
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;Kota Hasegawa (author) (Search by this author)Takao Shimizu (author) (Search by this author)National Institute for Materials Science
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Naoki Ohashi (author) (Search by this author)National Institute for Materials Science
- Keyword
- AlN, DFT, Strain, Stress, Ferrorlrctricity
- Date published
- 2022-07-01
- Updated at
- 2025-04-14 16:30:59 +0900