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1دورية أكاديمية
المؤلفون: Christian Carbogno, Kristian Sommer Thygesen, Björn Bieniek, Claudia Draxl, Luca M. Ghiringhelli, Andris Gulans, Oliver T. Hofmann, Karsten W. Jacobsen, Sven Lubeck, Jens Jørgen Mortensen, Mikkel Strange, Elisabeth Wruss, Matthias Scheffler
المصدر: npj Computational Materials, Vol 8, Iss 1, Pp 1-8 (2022)
مصطلحات موضوعية: Materials of engineering and construction. Mechanics of materials, TA401-492, Computer software, QA76.75-76.765
وصف الملف: electronic resource
Relation: https://doaj.org/toc/2057-3960
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المؤلفون: Jānis Užulis, Andris Gulans
المصدر: Journal of Physics Communications. 6:085002
مصطلحات موضوعية: General Physics and Astronomy
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3
المؤلفون: Claudia Draxl, Sebastian Tillack, Andris Gulans
المصدر: Physical Review B. 101
مصطلحات موضوعية: Physics, Wannier function, 02 engineering and technology, 021001 nanoscience & nanotechnology, 01 natural sciences, Reciprocal lattice, Atomic orbital, Quantum mechanics, 0103 physical sciences, Point (geometry), Variety (universal algebra), 010306 general physics, 0210 nano-technology, Wave function, Bloch wave
URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_________::548900e95a5ef7feb87ccd5978d36016
https://doi.org/10.1103/physrevb.101.235102 -
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المؤلفون: Jongmin Kim, Claudia Draxl, Andris Gulans
مصطلحات موضوعية: Surface (mathematics), Plane wave, FOS: Physical sciences, 02 engineering and technology, 01 natural sciences, Noise (electronics), FP-LAPW, Kerker preconditioner, 0103 physical sciences, Convergence (routing), Electrochemistry, Materials Chemistry, Applied mathematics, ddc:530, Electrical and Electronic Engineering, density-functional theory, 010306 general physics, Mixing (physics), Physics, Condensed Matter - Materials Science, Basis (linear algebra), Preconditioner, Materials Science (cond-mat.mtrl-sci), Computational Physics (physics.comp-ph), 530 Physik, 021001 nanoscience & nanotechnology, Condensed Matter Physics, Electronic, Optical and Magnetic Materials, ddc:621, 621 Angewandte Physik, 0210 nano-technology, Physics - Computational Physics, Subspace topology, self-consistent field methods
وصف الملف: application/pdf
URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::ed07791be3778a3d85c124d11b9d553a
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المؤلفون: Christian Carbogno, Kristian Sommer Thygesen, Björn Bieniek, Claudia Draxl, Luca M. Ghiringhelli, Andris Gulans, Oliver T. Hofmann, Karsten W. Jacobsen, Sven Lubeck, Jens Jørgen Mortensen, Mikkel Strange, Elisabeth Wruss, Matthias Scheffler
المصدر: npj Computational Materials
Carbogno, C, Thygesen, K S, Bieniek, B, Draxl, C, Ghiringhelli, L M, Gulans, A, Hofmann, O T, Jacobsen, K W, Lubeck, S, Mortensen, J J, Strange, M, Wruss, E & Scheffler, M 2022, ' Numerical quality control for DFT-based materials databases ', npj Computational Materials, vol. 8, 69 . https://doi.org/10.1038/s41524-022-00744-4مصطلحات موضوعية: Condensed Matter - Materials Science, Mechanics of Materials, Modeling and Simulation, Materials Science (cond-mat.mtrl-sci), FOS: Physical sciences, General Materials Science, Computational Physics (physics.comp-ph), Physics - Computational Physics, Computer Science Applications
وصف الملف: application/pdf
URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::1e57dc3c434e4ed9d82692b5f1963076
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6
المؤلفون: Claudia Draxl, Andris Gulans, Jongmin Kim
مصطلحات موضوعية: chemistry.chemical_classification, Work (thermodynamics), Condensed Matter - Materials Science, Materials science, Physics and Astronomy (miscellaneous), technology, industry, and agriculture, Materials Science (cond-mat.mtrl-sci), FOS: Physical sciences, 02 engineering and technology, Polyethylene glycol, 021001 nanoscience & nanotechnology, 01 natural sciences, chemistry.chemical_compound, Dipole, Adsorption, chemistry, 0103 physical sciences, Monolayer, PEG ratio, Thiol, Physical chemistry, General Materials Science, Work function, 010306 general physics, 0210 nano-technology
URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::fa0c81b5cd733d9bcee7703b8e732d2a
http://arxiv.org/abs/1911.12165 -
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المؤلفون: Andris Gulans, Claudia Draxl, R. R. Pelá
المصدر: Computer Physics Communications. 220:263-268
مصطلحات موضوعية: Band gap, Orbital-free density functional theory, General Physics and Astronomy, 02 engineering and technology, 021001 nanoscience & nanotechnology, 01 natural sciences, Computational science, Hybrid functional, Hardware and Architecture, Quantum mechanics, 0103 physical sciences, Quasiparticle, Code (cryptography), Density functional theory, 010306 general physics, 0210 nano-technology, Energy (signal processing), Mathematics
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المؤلفون: Claudia Draxl, R. R. Pelá, Andris Gulans
مصطلحات موضوعية: Physics, Condensed Matter - Materials Science, 010304 chemical physics, Band gap, business.industry, Atoms in molecules, Materials Science (cond-mat.mtrl-sci), FOS: Physical sciences, Computational Physics (physics.comp-ph), 01 natural sciences, Computer Science Applications, Semiconductor, Ionization, Test set, 0103 physical sciences, Molecular orbital, Physical and Theoretical Chemistry, Atomic physics, Perturbation theory, 010306 general physics, business, Physics - Computational Physics, Energy (signal processing)
URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::1b0d521916131f07b1e3d6d33411bf85
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9
المؤلفون: Claudia Draxl, Anton Kozhevnikov, Andris Gulans
المصدر: Physical Review B
مصطلحات موضوعية: Physics, Condensed Matter - Materials Science, Materials Science (cond-mat.mtrl-sci), FOS: Physical sciences, 02 engineering and technology, Computational Physics (physics.comp-ph), 021001 nanoscience & nanotechnology, 7. Clean energy, 01 natural sciences, Numerical precision, Linear combination of atomic orbitals, Yield (chemistry), 0103 physical sciences, Atom, Density functional theory, Atomic physics, 010306 general physics, 0210 nano-technology, Physics - Computational Physics
URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::f9123470d4a2bb8988d915ab7820c3e5
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المؤلفون: Andris Gulans, Dmitrii Nabok, Claudia Draxl, Qiang Fu, Caterina Cocchi
المصدر: Physical chemistry chemical physics : PCCP. 19(8)
مصطلحات موضوعية: Materials science, Photoisomerization, Absorption spectroscopy, Graphene, Intermolecular force, General Physics and Astronomy, 02 engineering and technology, 021001 nanoscience & nanotechnology, Photochemistry, 01 natural sciences, Blueshift, law.invention, chemistry.chemical_compound, Azobenzene, chemistry, law, Intramolecular force, 0103 physical sciences, Monolayer, Physical and Theoretical Chemistry, 010306 general physics, 0210 nano-technology
URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::7744dd3e3edaa7a4900336fd6e824859
https://pubmed.ncbi.nlm.nih.gov/28230215