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Multiscale Materials Modeling Laboratory

Recent Publications

May 21, 2024

Optical and Quantum Electronics

56, 1094 (2024)


Optoelectronic and thermoelectric response of lead free halide double perovskites Rb2AgPX6 (X=Cl, Br, I) for energy storage applications
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April 1, 2024

Physica B

682, 415916 (2024)


A computational approach to study the halides-based double perovskites Cs2InAuX6 (X=Cl, Br) for low-cost energy technologies
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Sept. 27, 2023

Journal of Materials Chemistry A

11 (42), 22922 (2023)


Unveiling the structure and ions dynamics of amorphous Na3−xOHxCl antiperovskite electrolytes by first-principles molecular dynamics
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