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Article cité :

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First-principles calculations to investigate the elastic, electronic, dynamical, and optical properties of cubic ZrCoAs half-Heusler semiconductor for photovoltaic applications

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The Structural, Mechanical, Lattice Dynamical, and Thermal Properties of 3D Dirac Semimetals BaXBi (X=Cu, Ag, Au) from First‐Principles Calculations

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Study of lattice dynamics and mechanical properties of Pd and Pt using pseudopotential formulism

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A Review of Available Theories and Methodologies for the Analysis of Nano Isotropic, Nano Functionally Graded, and CNT Reinforced Nanocomposite Structures

Aman Garg, H. D. Chalak, A. M. Zenkour, Mohamed-Ouejdi Belarbi and Mohammed-Sid-Ahmed Houari
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https://doi.org/10.1007/s11831-021-09652-0

A first-principles prediction on the structural, electronic, elastic, phonon, and transport properties of BaSiN2

Yasemin O. Ciftci and Irem O. Alp
Indian Journal of Physics 96 (14) 4131 (2022)
https://doi.org/10.1007/s12648-022-02347-7

Computational study of structural, electronic and optical properties of HgIn amalgam

M.V. Vaghela, Dhara Raval, Bindiya Babariya and P.N. Gajjar
Physica B: Condensed Matter 639 413882 (2022)
https://doi.org/10.1016/j.physb.2022.413882

Defect Characterization in a 1D Spring Mass System Using the Laplace and Z-Transforms

Neil Jerome A. Egarguin, Larry Guan and Daniel Onofrei
Journal of Vibration Engineering & Technologies 10 (3) 1121 (2022)
https://doi.org/10.1007/s42417-022-00433-y

Exploring structural, electronic, and optical properties of the bismuth based palladium chalcopyrite

Nikunj Joshi, Deepak Upadhyay, Ankur Pandya and Prafulla K. Jha
Materials Today: Proceedings 47 567 (2021)
https://doi.org/10.1016/j.matpr.2020.10.656

A new form of pseudopotential for the study of lattice mechanical properties of transition metals

K.G. Bhatia, N.K. Bhatt, P.R. Vyas and V.B. Gohel
Philosophical Magazine 101 (13) 1602 (2021)
https://doi.org/10.1080/14786435.2021.1922776

Modeling the α - and β -resorcinol phase boundary via combination of density functional theory and density functional tight-binding

Cameron Cook, Jessica L. McKinley and Gregory J. O. Beran
The Journal of Chemical Physics 154 (13) (2021)
https://doi.org/10.1063/5.0044385

Monolayer Mo2B: A non-magnetic metal and potential application as anode material for ion batteries and catalyst for hydrogen evolution

Z. Wang, S.W. Fan, H.G. Piao and Z.S. Lu
Applied Surface Science 538 148026 (2021)
https://doi.org/10.1016/j.apsusc.2020.148026

Phonon anharmonicity: a pertinent review of recent progress and perspective

Bin Wei, Qiyang Sun, Chen Li and Jiawang Hong
Science China Physics, Mechanics & Astronomy 64 (11) (2021)
https://doi.org/10.1007/s11433-021-1748-7

Morphological and Structural Properties of Amorphous Lactulose Studied by Scanning Electron Microscopy, Polarized Neutron Scattering, and Molecular Dynamics Simulations

Frederic Ngono, Gabriel J. Cuello, Monica Jiménez-Ruiz, et al.
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https://doi.org/10.1021/acs.molpharmaceut.9b00767

Exploring phononic properties of two-dimensional materials using machine learning interatomic potentials

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https://doi.org/10.1016/j.apmt.2020.100685

Comparative ab initio study of the structural, electronic, dynamical, and optical properties of group-I based CuMO2 (M = H, Li, Na, K, Rb)

Deepak Upadhyay, Nikunj Joshi, Arun Pratap and Prafulla K. Jha
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Reduced-cost supercell approach for computing accurate phonon density of states in organic crystals

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The Journal of Chemical Physics 153 (22) (2020)
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Understanding the thermal properties of amorphous solids using machine-learning-based interatomic potentials

Gabriele C. Sosso, Volker L. Deringer, Stephen R. Elliott and Gábor Csányi
Molecular Simulation 44 (11) 866 (2018)
https://doi.org/10.1080/08927022.2018.1447107

Numerical study of the structural and vibrational properties of amorphous Ta2O5 and TiO2-doped Ta2O5

T. Damart, E. Coillet, A. Tanguy and D. Rodney
Journal of Applied Physics 119 (17) (2016)
https://doi.org/10.1063/1.4948665