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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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Evaluation of the phonon, optoelectronic, photovoltaic, thermoelectric, photocatalytic and thermodynamic properties of the inorganic perovskite CsPbI2Br using Ab initio calculations

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Elastic wave propagation and vibration characteristics of diamond-shaped metastructures

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

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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)
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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

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

K G Bhatia and P N Gajjar
Physica Scripta 97 (10) 105701 (2022)
https://doi.org/10.1088/1402-4896/ac8c04

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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physica status solidi (b) 259 (10) (2022)
https://doi.org/10.1002/pssb.202200132

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

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

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

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Applied Surface Science 538 148026 (2021)
https://doi.org/10.1016/j.apsusc.2020.148026

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

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

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Materials Today: Proceedings 47 567 (2021)
https://doi.org/10.1016/j.matpr.2020.10.656

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

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The Journal of Chemical Physics 154 (13) (2021)
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Exploring phononic properties of two-dimensional materials using machine learning interatomic potentials

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

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https://doi.org/10.1021/acs.molpharmaceut.9b00767

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
Journal of Applied Physics 128 (15) (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