Research & Publication

Multiscale Materials Modeling Laboratory

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[112] A computational approach to study the halides-based double perovskites Cs2InAuX6 (X=Cl, Br) for low-cost energy technologies
Physica B
682, 415916 (2024)
2024-04-01
Mazia Asghar
Hamid Ullah
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[111] Prediction of novel ground-state structures and analysis of phonon transport in two-dimensional GexSy compounds
Physical Chemistry Chemical Physics
26 (1), 602-611 (2023)
2023-11-30
Asad Ali
Young-Han Shin
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[110] Unveiling the structure and ions dynamics of amorphous Na3−xOHxCl antiperovskite electrolytes by first-principles molecular dynamics
Journal of Materials Chemistry A
11 (42), 22922 (2023)
2023-09-27
Thi Thanh Tan Lien
Guido Ori, Young-Han Shin
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[109] Electronic Structure and Magnetic Anisotropy Response of Janus Monolayer VSeTe
physica status solidi b
Early View, 2300190 (2023)
2023-09-12
Mazia Asghar
Hamid Ullah
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[108] Enhanced Device Absorption Efficiency and Photocatalytic Response of Monolayer PtX2 (X = S, Se, Te) for Photocatalysis and Solar Cell Applications
physica status solidi b
270 (7), 23000028 (2023)
2023-04-25
Hafiza Sumaira Waheed
Hamid Ullah
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[107] Enhanced Hydrogen Evolution Performance at the Lateral Interface between Two Layered Materials Predicted with Machine Learning
ACS Applied Materials & Interfaces
15 (23), 27995-28007 (2023)
2023-05-26
Thi Hue Pham
Young-Han Shin
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[106] Defects Mediated Electronic and Magnetic Properties of Monolayer Janus SnSSe
Materials Today Communication
35, 106124 (2023)
2023-05-04
Mazia Asghar
Hamid Ullah
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[105] Structural-Stability Study of Antiperovskite Na3OCl for Na-Rich Solid Electrolyte
Physical Review Applied
19 (3), 034004 (2023)
2023-03-01
Thi Thanh Tan Lien, Woon Ih Choi
Woon Ih Choi, Young-Han Shin
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[104] Janus MoSO and MoSSe Monolayers: A Promising Material for Solar Cells and Photocatalytic Applications
physica status solidi b
260 (1), 2200267 (2023)
2023-01-01
Hafiza Sumaira Waheed
Hamid Ullah, Young-Han Shin
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