Author

Mst. Shamima Khanom

Observed names: Mst Shamima Khanom, Mst. Shamima Khanom, Shamima Khanom

Institutions: Jahangirnagar University, University of Memphis

Observed institutions: Jahangirnagar University, University of Memphis

ORCID: 0000-0002-2100-4567

Observed ORCID: 0000-0002-2100-4567

OpenAlex ID: A5082776092

First-Principles Calculations to Investigate Effect of X+ Cations Variation on Structural, Mechanical, Electronic and Optical Properties of the XCdCl3 Chloroperovskites

2023 · Kamal Hossain, Rabeya Akter Rabu, et al. · Materials Science and Engineering B · 26

First-principles investigation of Hydroxycarbamide anticancer drug delivery by X12N12 (X = B, Al, Ga) fullerene nanostructures: A DFT, NBO and QTAIM analysis

2022 · Mst. Shamima Khanom, Md. Rakib Hossain, et al. · Computational and Theoretical Chemistry · 19

First-principles calculations to investigate structural, elastic, thermodynamic, electronic, and optical properties of AgXCl3 (X = Fe, Co & Mn)

2023 · Prianka Mondal, Kamal Hossain, et al. · Computational Condensed Matter · 14

Compositional tuning and property evolution in cubic Mg-based perovskite and anti-perovskite compounds (MgBO 3 and Mg 3 BO; B = Si, Ge, Sn, Pb): a comparative first-principles study for multifunctional device applications

2025 · Md. Rony Hossain, Mst. Shamima Khanom, et al. · Materials Advances · 11

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Computational evaluation of pressure effects on cubic ferromagnetic perovskites ACrBr 3 (A = K, Rb, Cs, Fr): materials engineering perspectives for spintronics and optoelectronics via DFT

2026 · Basanti Banik, Mst. Shamima Khanom, et al. · Materials Advances · 7

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Understanding the impact of Y2+ (Y Mn, Fe, and Co) cations on physical properties of SrYGe2O6 clinopyroxene: A DFT insight

2022 · Fahmida Fakhera, Kamal Hossain, et al. · Journal of Physics and Chemistry of Solids · 6

First-principles approach to the structural, physical, electronic, magnetic and optical properties of honeycomb ordered antimonates Na3Fe2SbO6

2023 · Mst Shamima Khanom, Naafis Ahnaf Shahed, et al. · Journal of Physics and Chemistry of Solids · 4

First-principles study of structural, mechanical, lattice dynamics, superconducting and optoelectronic properties of the Pd3Pb2Se2 shandite under hydrostatic pressure

2022 · Kamal Hossain, Rabeya Akter Rabu, et al. · Physica B Condensed Matter · 4

The Impact of Hydrostatic Pressure on the Structural, Mechanical, Thermal, and Optoelectronic Characteristics of the RbV3Sb5 Kagome Compound: Ab initio Approach

2024 · Prianka Mondal, Md. Raihan Islam, et al. · ChemistryOpen · 3

First-principles investigation of semiconducting cubic ASiO3 (A = P, As, Sb, Bi) perovskites for photovoltaic, high-temperature, and optoelectronic applications

2026 · Md. Rahim Biswas, Mst. Shamima Khanom, et al. · Physica B Condensed Matter · 2

First-principles exploration of ferromagnetic cubic A 2 CrZr O 6 ( A = Ba , Ra ) double perovskites: Half-metallicity, optoelectronic and spintronic applications

2026 · Basanti Banik, Mst. Shamima Khanom, et al. · Physica B Condensed Matter · 2

A-site tuning of half-metallicity and physical properties in f-electron actinide perovskites ACmO3 and A'PuO3: A spin-polarised DFT perspective for spintronics applications

2026 · Md. Rony Hossain, Mst. Shamima Khanom, et al. · ChemPhysMater · 1

Nanoscale Synergy: Unveiling Gas Sensing Paradigms Through First Principles Exploration of Vertical Hexagonal Boron Nitride/Graphene Heterostructures

2024 · Prianka Mondal, Mst. Shamima Khanom, et al. · physica status solidi (b) · 1

Impact of M‐Site Cation Variation on Structural, Electronic, and Optical Properties of Pd3M2Se2 (M = Pb, Sn) Dichalcogenides: A Computational Study

2023 · Rabeya Akter Rabu, Kamal Hossain, et al. · Crystal Research and Technology · 1

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Effect of alkaline earth metal substitution on the structural, electronic, optoelectronic, and hydrogen storage properties of NaMH3 and Na2MAlH6 (M=Mg, Ca) perovskite hydrides: A DFT study

2026 · Basanti Banik, Mst Shamima Khanom, et al. · Journal of Physics and Chemistry of Solids

Comprehensive DFT study of ASc2O4 (A=Cr, Mn) and AZn2O4 (A=Cr, Mn) spinel oxides: signatures of half-metallicity for advanced spintronic architectures

2026 · Basanti Banik, Mst. Shamima Khanom, et al. · Materials Today Communications

Author response for "Computational Evaluation of Pressure Effects on Cubic Ferromagnetic Perovskites ACrBr3(K, Rb, Cs, Fr): Materials Engineering Perspectives for Spintronics and Optoelectronics Via DFT"

2026 · Basanti Banik, Shamima Khanom, et al. · Publons reviews and discussion

Unveiling the drivers of the Baryon Cycles with Interpretable Multi-step Machine Learning and Simulations

2026 · Mst Shamima Khanom, Benjamin W. Keller, et al. · The Open Journal of Astrophysics

Comprehensive First-Principles Investigation of Yttrium-Based Biferroic Compounds Across Multiple Crystallographic Phases and Analyzing Physical Properties to Identify Novel Polymorphs for Multifunctional Applications

2026 · Md. Rony Rony Hossain, Mst. Shamima Khanom, et al. · SSRN Electronic Journal

A-Site Engineering of A3InN4 (A = B, Al, Ga) Ternary Nitrides for High-TemperatureOptoelectronics: An Ab Initio Study of Stability and Multifunctional Properties

2026 · Md. Rahim Biswas, Mst. Shamima Khanom, et al. · SSRN Electronic Journal

Pressure-Mediated Hydrogen Storage, Optoelectronic, Mechanical, and Thermodynamic Properties of Al₂FeH₆ Double Perovskite Hydride: A First-Principles Study

2026 · Mubusshira Jannat, Mst. Shamima Khanom, et al. · SSRN Electronic Journal

Author response for "Compositional Tuning and Property Evolution in Cubic Mg-Based Perovskite and Anti-Perovskite Compounds (MgBO₃ and Mg₃BO; B = Si, Ge, Sn, Pb): A Comparative First-Principles Study for Multifunctional Device Applications"

2025 · Md. Rony Hossain, Mst. Shamima Khanom, et al. · Publons reviews and discussion

Works count: 23

Citation count: 101

H-index: 6

I10-index: 4