An ab initio DFT perspective on experimentally synthesized CuBi2O4

Quazi Shafayat Hossain, Shahran Ahmed, Sadiq Shahriyar Nishat, Md. Zarif Hossain, M. N. I. Khan, Tarique Hasan, Muhammad Shahriar Bashar, Mahmuda Hakim, Ishtiaque M. Syed, Khandker Saadat Hossain and Imtiaz Ahmed

RSC Adv., 2023, 13, 14291
DOI: 10.1039/D3RA01813J

A combined first principles and experimental approach to Bi2WO6

Quazi Shafayat Hossain, Sadiq Shahriyar Nishat, Mohsina Sultana, Tasnim Ahmed Mahi, Shahran Ahmed, M. N. I. Khan, H. N. Das, Muhammad Shahriar Bashar, Umme Sarmeen Akhtar, Sharmin Jahan, Fariha Chowdhury, Khandker Saadat Hossain, Sazzad M. S. Imran and Imtiaz Ahmed

RSC Adv., 2023, 13, 36130
DOI: 10.1039/D3RA06648G

An experimental look into efficient quaternary Bi5O7I/Bi(IO3)3/Bi2(IO4) (IO3)3/BiOIO3 photocatalytic composite

Imran Hossain Sabuj, Shirin Akter Jahan, M. N. I. Khan, Umme Sarmeen Akhtar, Dipa Islam, Muhammad Shahriar Bashar, H. N. Das, Sharmin Jahan, Quazi Shafayat Hossain, Khandker Saadat Hossain, Sazzad M. S. Imran and Imtiaz Ahmed

AIP Advances, 2024, 14
DOI: 10.1063/5.0193533

First-Principles Calculations on Electronic, Optical, and Phonon Properties of γ-Bi2MoO6

Shahad Saroar, Shadmin Sultana, Sadiq Shahriyar Nishat, Quazi Shafayat Hossain, M. N. I. Khan, Dipa Islam, Umme Sarmeen Akhtar, Muhammad Shahriar Bashar, Sharmin Jahan, Khandker Saadat Hossain and Imtiaz Ahmed

ACS Omega, 2024
DOI: 10.1021/acsomega.4c03171

First-Principles Modeling of Lattice Dynamics and Direct Electronic Transition in Halide Double Perovskite Cs2NaBiCl6

Tasnim Ahmed Mahi, Imran Hossain Sabuj, Quazi Shafayat Hossain, Sadiq Shahriyar Nishat, Shirin Akter Jahan, Mohammed Nazrul Islam Khan, Umme Sarmeen Akhtar, Muhammad Shahriar Bashar, Dipa Islam, Md. Zakir Sultan, Sharmin Jahan, Khandker Saadat Hossain and Imtiaz Ahmed

J. Phys. Chem. C, 2024, 128, 20468
DOI: 10.1021/acs.jpcc.4c06269

Comprehensive First-Principles Modeling of Experimentally Synthesized BiPO4 Polymorphs

Md. Rafatul Haq, Nusaibah Ehsan, Sadiq Shahriyar Nishat, Quazi Shafayat Hossain, M. N. I. Khan, Muhammad Shahriar Bashar, Umme Sarmeen Akhtar, Fariha Chowdhury, Sharmin Jahan, Khandker Saadat Hossain, Md. Mosaddek Khan, Sazzad M. S. Imran and Imtiaz Ahmed

J. Phys. Chem. C, 2024, 128, 4779
DOI: 10.1021/acs.jpcc.3c08104

Combined experimental and first principles look into (Ce, Mo) doped BiVO4

Tasnim Ahmed Mahi, Quazi Shafayat Hossain, Sadiq Shahriyar Nishat, Shahran Ahmed, M.N.I. Khan, Muhammad Shahriar Bashar, Shirin Akter Jahan, Umme Sarmeen Akhtar, Sharmin Jahan, Fariha Chowdhury, Khandker Saadat Hossain, Ahmad Irfan and Imtiaz Ahmed

Heliyon, 2024, 10, e29408
DOI: 10.1016/j.heliyon.2024.e29408

Ab Initio DFT Perspective on Triclinic Bi2CrO6: Energy Material for Optoelectronic, Thermoelectric, and Photocatalytic Applications

Shahad Saroar, Shadmin Sultana, Quazi Shafayat Hossain, Sadiq Shahriyar Nishat, Imran Hossain Sabuj, Shirin Akter Jahan, M. N. I. Khan, Umme Sarmeen Akhtar, Muhammad Shahriar Bashar, Dipa Islam, Md. Zakir Sultan, Sharmin Jahan, Khandker Saadat Hossain and Imtiaz Ahmed

J. Phys. Chem. C, 2025
DOI: 10.1021/acs.jpcc.5c02212

Pressure-Induced Phase Transitions in Bismutotantalite (BiTaO4): Insights from Single-Crystal Diffraction and Raman Spectroscopy

Luying Wang, Dongzhou Zhang, Maining Ma, Yi Zhou, Jingui Xu, Dawei Fan and Wenge Zhou

Inorg. Chem., 2025, 64, 5688
DOI: 10.1021/acs.inorgchem.5c00260

Insight into the Isoreticularity of Li-MOFs for the Design of Low-Density Solid and Quasi-Solid Electrolytes

Pravalika Butreddy, Manoj Wijesingha, Selina Laws, Gayani Pathiraja, Yirong Mo and Hemali Rathnayake

Chem. Mater., 2023, 35, 9857
DOI: 10.1021/acs.chemmater.3c01021