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Author

Siraj Ud Daula Shamim

ORCID: 0000-0002-5776-5245
Observed ORCID: 0000-0002-5776-5245
OpenAlex ID: A5088546149
First-principles study of the adsorption of chlormethine anticancer drug on C24, B12N12 and B12C6N6 nanocages
2021 · Md. Rakib Hossain, Md. Mehade Hasan, et al. · Computational and Theoretical Chemistry · 128
Doubly doped graphene as gas sensing materials for oxygen-containing gas molecules: A first-principles investigation
2022 · Siraj Ud Daula Shamim, Debashis Roy, et al. · Applied Surface Science · 99
A novel silicon-doped 2D Ti2C MXene monolayer as high capacity stable anode material for lithium ion batteries: Insight from density functional theory study
2022 · Sudipto Das, Siraj Ud Daula Shamim, et al. · Applied Surface Science · 82
In-plane graphene/boron nitride heterostructures and their potential application as toxic gas sensors
2021 · Jannatul Mawwa, Siraj Ud Daula Shamim, et al. · RSC Advances · 78
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A DFT study on the geometrical structures, electronic, and spectroscopic properties of inverse sandwich monocyclic boron nanoclusters ConBm (n = 1.2; m = 6–8)
2020 · Siraj Ud Daula Shamim, Tashrifa Hussain, et al. · Journal of Molecular Modeling · 66
Theoretical investigation of emodin conjugated doped B12N12 nanocage by means of DFT, QTAIM and PCM analysis
2021 · Siraj Ud Daula Shamim, Md Helal Miah, et al. · Physica E Low-dimensional Systems and Nanostructures · 65
Adsorption behavior of cisplatin anticancer drug on the pristine, Al- and Ga-doped BN nanosheets: A comparative DFT study
2021 · Afiya Akter Piya, Siraj Ud Daula Shamim, et al. · Computational and Theoretical Chemistry · 64
Surface adsorption of nitrosourea on pristine and doped (Al, Ga and In) boron nitride nanosheets as anticancer drug carriers: the DFT and COSMO insights
2021 · Shania Nusrat Ema, Md. Abdul Khaleque, et al. · RSC Advances · 60
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Exploring the adsorption ability with sensitivity and reactivity of C 12 –B 6 N 6 , C 12 –Al 6 N 6 , and B 6 N 6 –Al 6 N 6 heteronanocages towards the cisplatin drug: a DFT, AIM, and COSMO analysis
2022 · Md. Golam Muktadir, Ariful Alam, et al. · RSC Advances · 52
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Understanding Na-ion adsorption in nitrogen doped graphene oxide anode for rechargeable sodium ion batteries
2021 · Siraj Ud Daula Shamim, Md Kamal Hossain, et al. · Applied Surface Science · 52
Unravelling the adsorption performance of BN, AlN, GaN and InN 2D nanosheets towards the ciclopirox, 5-fluorouracil and nitrosourea for anticancer drug delivery motive: A DFT-D with QTAIM, PCM and COSMO investigations
2022 · Tanvir Ahmed, Md. Aminur Rahman, et al. · Computational and Theoretical Chemistry · 44
Assessing the sensing performance of Janus transition metal dichalcogenides (ScSSe, TiSSe and ZrSSe) for oxygen-containing toxic gas molecules such as CO, NO, NO2 and SO2
2024 · Sifat Reza Khoshnobish, Tanvir Ahmed, et al. · Applied Surface Science · 40
Ab initiostudy of N-doped graphene oxide (NDGO) as a promising anode material for Li-ion rechargeable battery
2020 · Siraj Ud Daula Shamim, Md. Kamal Hossain, et al. · Molecular Simulation · 37
Assessment of the drug delivery potential of graphene, boron nitride and their in-plane doped structures for hydroxyurea anti-cancer drug via DFT study
2024 · Mehedi Hasan Opi, Tanvir Ahmed, et al. · Nanoscale Advances · 31
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Recent advances in Zr and Hf-based MXenes and their hetero-structure as novel anode materials for Ca-ion batteries: theoretical insights from DFT approach
2024 · Tanvir Ahmed, Afiya Akter Piya, et al. · Nanoscale Advances · 27
Exploring the anodic performance of ScSeS and TiSeS monolayers of modified transition metal dichalcogenides for Mg ion batteries via DFT calculations
2023 · Sharah Sami Rifah, Md. Sakib Zaman, et al. · Physical Chemistry Chemical Physics · 26
The Development of ZnO Nanoparticle Coated Cotton Fabrics for Antifungal and Antibacterial Applications
2020 · Tanu Shree Roy, Siraj Ud Daula Shamim, et al. · Materials Sciences and Applications · 25
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Thickness dependent numerical investigations of lead free perovskite/CIGS bilayer solar cell using SCAPS-1D
2024 · Muhitul Islam, Tanvir Ahmed, et al. · Chemistry of Inorganic Materials · 23
Tuning the electrochemical behavior of graphene oxide and reduced graphene oxide via doping hexagonal BN for high capacity negative electrodes for Li and Na ion batteries
2023 · Siraj Ud Daula Shamim, Afiya Akter Piya, et al. · Physical Chemistry Chemical Physics · 22
Exploring the adsorption performance of doped graphene quantum dots as anticancer drug carriers for cisplatin by DFT, PCM, and COSMO approaches
2023 · K. N. Munny, Tanvir Ahmed, et al. · Structural Chemistry · 20
Trivalent and pentavalent atoms doped boron nitride nanosheets as Favipiravir drug carriers for the treatment of COVID-19 using computational approaches
2022 · Afiya Akter Piya, Tanvir Ahmed, et al. · Computational and Theoretical Chemistry · 20
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Understanding the adsorption performance of T-G, T-BN, T-AlN, and T-GaN nanosheets toward the thioguanine anticancer drug via DFT calculations
2024 · Md Najmus Sakib, Tanvir Ahmed, et al. · AIP Advances · 16
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Probing the sensing potential of Nb- and Mo-based MXene nanosheets and their heterostructures for air pollutants: a DFT insight
2025 · Siraj Ud Daula Shamim, Taslima Akter, et al. · RSC Advances · 15
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DFT insights into the gas sensing performance of M 2 X (M = Zr, Hf; X = C, N) MXenes and their Janus derivatives for toxic gases
2025 · Muhitul Islam, Siraj Ud Daula Shamim, et al. · Materials Advances · 13
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Understanding the adsorption performance of hetero-nanocages (C 12 –B 6 N 6 , C 12 –Al 6 N 6 , and B 6 N 6 –Al 6 N 6 ) towards hydroxyurea anticancer drug: a comprehensive study using DFT
2024 · Mithila Roy Swarna, Mehedi Hasan Opi, et al. · Nanoscale Advances · 13
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Works count: 57
Citation count: 1,197
H-index: 20
I10-index: 27
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