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hydrogen storage (12) 12
hydrides (7) 7
density functional theory (6) 6
1st-principles (4) 4
ab initio calculations (4) 4
dichtefunktionaltheorie (4) 4
lattice dynamic (4) 4
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analysis (3) 3
electronic structure (3) 3
hydrid (3) 3
optical properties (3) 3
phonons (3) 3
physics, condensed matter (3) 3
thermodynamic properties (3) 3
thermodynamics (3) 3
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c. ab initio calculations (2) 2
chemistry, multidisciplinary (2) 2
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component (2) 2
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materials science, multidisciplinary (2) 2
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Journal of Electronic Materials, ISSN 0361-5235, 8/2016, Volume 45, Issue 8, pp. 3935 - 3942
Journal Article
Journal of Physics and Chemistry of Solids, ISSN 0022-3697, 2010, Volume 71, Issue 9, pp. 1264 - 1268
Journal Article
International Journal of Hydrogen Energy, ISSN 0360-3199, 2009, Volume 34, Issue 11, pp. 4997 - 5002
The ZrNiH compound is a good candidate for hydrogen storage. In this work we used the first-principles calculation to study this compound. The crystal... 
Electronic structure | Enthalpy of formation | Hydrogen storage | FP-LAPW | Hydrides | ZrNiH | WIEN2K | ELECTROCHEMISTRY | ZrNiH3 | ENERGY & FUELS | HYDRIDE MATERIALS | CHEMISTRY, PHYSICAL | H SYSTEM | PHASE | INTERSTITIAL SITE OCCUPATION | ELECTRONIC-STRUCTURE
Journal Article
Journal of Alloys and Compounds, ISSN 0925-8388, 09/2011, Volume 509, Issue 37, pp. 8994 - 8998
The dynamic and the thermodynamic properties of KMgH have been investigated by density functional theory (DFT). We have found that the calculated lattice... 
Hydrogen storage | Hydrides | Ab initio calculations | Component | Lattice dynamic | ELECTRON-GAS | MATERIALS SCIENCE, MULTIDISCIPLINARY | METALLURGY & METALLURGICAL ENGINEERING | CHEMISTRY, PHYSICAL | PHONONS | PERTURBATION-THEORY | MMGH3 M | 1ST-PRINCIPLES | ALPHA-QUARTZ
Journal Article
Journal of Physics and Chemistry of Solids, ISSN 0022-3697, 12/2017, Volume 111, pp. 229 - 237
The effect of pressure on structural stability, elastic properties and Debye temperature of face centered cubic Mg7TMH16 (TM = Sc, Ti, V, Y, Zr and Nb)... 
Ab initio calculations | Elastic properties | Magnesium-transition metal hydrides | High pressure | AUGMENTED-WAVE METHOD | ELECTRONIC-PROPERTIES | PHYSICS, CONDENSED MATTER | DEBYE TEMPERATURE | STABILITY | AB-INITIO | HYDROGEN STORAGE | CHEMISTRY, MULTIDISCIPLINARY | MAGNESIUM HYDRIDES | SINGLE-CRYSTAL | DESORPTION | DENSITY-FUNCTIONAL THEORY
Journal Article
Journal of Electronic Materials, ISSN 0361-5235, 08/2016, Volume 45, Issue 8, p. 3935
  Issue Title: Special Section: Third European Conference on Renewable Energy Systems. Guest Editors: Erol Kurt and Shadia Ikhmayies The structural, electronic... 
Elastoplasticity | Hydrogen | Electronics
Journal Article
Journal of Electronic Materials, ISSN 0361-5235, 08/2016, Volume 45, Issue 8, p. 3935
To access, purchase, authenticate, or subscribe to the full-text of this article, please visit this link: http://dx.doi.org/10.1007/s11664-016-4608-0 The... 
Usage | Density functionals
Journal Article
AIP Conference Proceedings, ISSN 0094-243X, 12/2019, Volume 2190, Issue 1
The main and crucial fundamental thermodynamic properties are the enthalpy’s formation. It is know that the enthalpy of formation plays a keys role in energy... 
Performance indices | Hydrogen storage | First principles | Enthalpy | Artificial neural networks | Hydrides | Dihydrides | Chemical equilibrium | Accuracy | Rare earth elements | Neural networks | Comparative studies | Density functional theory | Thermodynamic properties
Journal Article
ASIAN PACIFIC JOURNAL OF TROPICAL BIOMEDICINE, ISSN 2221-1691, 02/2020, Volume 10, Issue 2, pp. 87 - 94
Objective: To evaluate the antibacterial and antioxidant activities and to identify the volatile bioactive compounds present in different crude extracts of the... 
FRUITS | GREEN | TROPICAL MEDICINE | Antioxidants | Amino acids | Carotenoids | Penicillin G | Analysis | Coastal ecosystems | caulerpa racemosa var. cylindracea; west algerian coast; biological activities; clionasterol; 4-hydroxy-2methylproline
Journal Article
Physica B: Condensed Matter, ISSN 0921-4526, 02/2011, Volume 406, Issue 4, pp. 1000 - 1003
In this work, we investigate the structural, dynamic and thermodynamic properties of NaMgH sub(3), devoted for hydrogen storage. Density functional theory... 
Hydrogen storage | Density of states | Tensors | Condensed matter | Dynamics | Mathematical analysis | Phonons | Charge | Density functional theory
Journal Article
Journal of Physics and Chemistry of Solids, ISSN 0022-3697, 12/2017, Volume 111, p. 229
The effect of pressure on structural stability, elastic properties and Debye temperature of face centered cubic Mg.sub.7TMH.sub.16 (TM = Sc, Ti, V, Y, Zr and... 
Density functionals | Mechanical properties | Transition metal compounds | Anisotropy | Analysis | Investigations | Magnesium
Journal Article
Physica B: Physics of Condensed Matter, ISSN 0921-4526, 2011, Volume 406, Issue 4, pp. 1000 - 1003
In this work, we investigate the structural, dynamic and thermodynamic properties of NaMgH 3, devoted for hydrogen storage. Density functional theory using... 
Hydrogen storage | Thermodynamic function | Density functional theory | Lattice dynamic
Journal Article
EPJ Applied Physics, ISSN 1286-0042, 2016, Volume 74, Issue 2
First-principles calculation has been performed on the rare earth hydride ScH2 for hydrogen storage and switchable mirror applications, using the... 
SYSTEM | OPTICAL-PROPERTIES | PHYSICS, APPLIED | SC-H | Hydrogen storage | First principles | Mathematical analysis | Optical properties | Scandium | Plane waves | Density functional theory | Hydrides | Heat of formation | Free energy
Journal Article
Physica B: Condensed Matter, ISSN 0921-4526, 02/2011, Volume 406, Issue 4, pp. 1000 - 1003
In this work, we investigate the structural, dynamic and thermodynamic properties of NaMgH , devoted for hydrogen storage. Density functional theory using... 
Density functional theory | Hydrogen storage | Lattice dynamic | Thermodynamic function | PHYSICS, CONDENSED MATTER | THERMODYNAMIC PROPERTIES | 1ST-PRINCIPLES | HYDRIDES | TOTAL-ENERGY CALCULATIONS
Journal Article
Journal of Alloys and Compounds, ISSN 0925-8388, 09/2011, Volume 509, Issue 37, p. 8994
a* The dynamical and thermodynamic properties of KMgH.sub.3 are presented. a* The density of state is calculated and shows that the KMgH.sub.3 is an insulator.... 
Thermodynamics
Journal Article
Journal of Alloys and Compounds, ISSN 0925-8388, 09/2011, Volume 509, Issue 37, pp. 8994 - 8998
The dynamic and the thermodynamic properties of KMgH sub(3 have been investigated by density functional theory (DFT). We have found that the calculated lattice... 
Thermodynamics | Density of states | Tensors | Dynamics | Mathematical analysis | Phonons | Electronics | Mathematical models
Journal Article
Journal of Physics and Chemistry of Solids, ISSN 0022-3697, 09/2010, Volume 71, Issue 9, p. 1264
The structural stability, electronic structure, optical and thermodynamic properties of NaMgH.sub.3 have been investigated using the density functional theory.... 
Thermodynamics | Optical properties | Analysis | Alloys | Crystals | Structure
Journal Article
Journal of Alloys and Compounds, ISSN 0925-8388, 2011, Volume 509, Issue 37, pp. 8994 - 8998
► The dynamical and thermodynamic properties of KMgH 3 are presented. ► The density of state is calculated and shows that the KMgH 3 is an insulator. ►... 
Hydrogen storage | Hydrides | Ab initio calculations | Component | Lattice dynamic
Journal Article
Journal of Physics and Chemistry of Solids, ISSN 0022-3697, 2010, Volume 71, Issue 9, pp. 1264 - 1268
The structural stability, electronic structure, optical and thermodynamic properties of NaMgH 3 have been investigated using the density functional theory.... 
A. Alloy | D. Electronic structure | C. Ab initio calculations | D. Thermodynamic properties | D. Optical properties
Journal Article
International Journal of Hydrogen Energy, ISSN 0360-3199, 06/2009, Volume 34, Issue 11, p. 4997
Journal Article
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