Al and Ti-doped black phosphorus as sensitive materials for adsorption of HF and H2S toxic gases: an ab initio study

Rashek Dewan Daymond, Fatin Hasnat Shihab, Nihal Siddique, Mohammad Tanvir Ahmed, Abdullah Al Roman and Debashis Roy

RSC Adv., 2025, 15, 28703
DOI: 10.1039/D5RA04844C

Investigation of the adsorption nature of the hydroxyurea anti-cancer drug with pristine and transition metal (Co,Fe,Ni)-doped boron nitride fullerenes as a potential drug-delivery vehicle: a DFT study and COSMO analysis

Samiron Kumar Saha, Maliha Nishat, Md. Rayhan Mostofa, Md. Abul Hasnat, Md. Atikur Rahman and Md. Hafijur Rahman

Mater. Adv., 2026, 7, 3362
DOI: 10.1039/D5MA01286D

First-principles investigations of As-doped tetragonal boron nitride nanosheets for toxic gas sensing applications

Kamal Hossain, Mohammad Tanvir Ahmed, Rabeya Akter Rabu and Farid Ahmed

Nanoscale Adv., 2025, 7, 354
DOI: 10.1039/D4NA00739E

Exploring the anodic performance of ScSeS and TiSeS monolayers of modified transition metal dichalcogenides for Mg ion batteries via DFT calculations

Sharah Sami Rifah, Md. Sakib Zaman, Afiya Akter Piya and Siraj Ud Daula Shamim

Phys. Chem. Chem. Phys., 2024, 26, 6667
DOI: 10.1039/D3CP04532C

Investigation of the adsorption behavior of the anti-cancer drug hydroxyurea on the graphene, BN, AlN, and GaN nanosheets and their doped structures via DFT and COSMO calculations

Afiya Akter Piya and A. K. M. Akther Hossain

RSC Adv., 2023, 13, 27309
DOI: 10.1039/D3RA04072K

A first-principles investigation of Cr adsorption on C8 and B4N4 nanocages in aqueous mediums

Mohammad Tanvir Ahmed, Debashis Roy, Abdullah Al Roman, Shariful Islam and Farid Ahmed

Phys. Chem. Chem. Phys., 2023, 25, 32261
DOI: 10.1039/D3CP04225A

Feasibility of nitride-based nanocages for the targeted delivery of ifosfamide: a DFT exploration

Aoly Ur Rahman, D. M. Saaduzzaman, Syed Mahedi Hasan and Md. Kabir Uddin Sikder

New J. Chem., 2024, 48, 15599
DOI: 10.1039/D4NJ02992E

Understanding the adsorption performance of hetero-nanocages (C12–B6N6, C12–Al6N6, and B6N6–Al6N6) towards hydroxyurea anticancer drug: a comprehensive study using DFT

Mithila Roy Swarna, Mehedi Hasan Opi, Tanvir Ahmed, Afiya Akter Piya, Umme Habiba and Siraj Ud Daula Shamim

Nanoscale Adv., 2024, 6, 5988
DOI: 10.1039/D4NA00472H

Ab Initio Study of the Graphyne-like γ-SiC Nanoflake for Toxic Gas-Sensing Applications

Mohammad Tanvir Ahmed, Debashis Roy, Abdullah Al Roman, Shariful Islam and Farid Ahmed

Langmuir, 2024, 40, 15332
DOI: 10.1021/acs.langmuir.4c02133

Theoretical exploration of Janus Ti-based nitride MXenes (TiMN; M = Sc, Zr, Nb) as promising anode materials with fast ion diffusion for sodium-ion batteries

Bivas Kumar Dash, Aditi Ahmed Ananna, Afiya Akter Piya and Siraj Ud Daula Shamim

Surfaces and Interfaces, 2026, 86, 108692
DOI: 10.1016/j.surfin.2026.108692

DFT-based comparative study of Li-decorated organic (C24), inorganic (B12N12), and hybrid nanocages for Cl2, COCl2, H2S, and NH3 sensing

Unnati Jethawa, Mohsen Doust Mohammadi and Ajay Chaudhari

Materials Today Chemistry, 2025, 45, 102613
DOI: 10.1016/j.mtchem.2025.102613

Exploring tetragonal aluminum nitride (T‑AlN) nanosheets for CO, CO2, NO, NO2, and SO2 gas sensing: insights from first-principles calculations

Abu Talha, Fatin Hasnat Shihab, Mohammad Tanvir Ahmed, Abdullah Al Roman and Debashis Roy

J Mater Sci, 2026, 61, 5129
DOI: 10.1007/s10853-026-12196-y

Adsorption behavior of monacolin K onto B12N12 and B12P12 fullerenes as Cardioprotective agent: Spectroscopic and DFT study

Yuzhang Sun, Menghe Zhang, Benyuan Ge and Yujiang Dong

Journal of Molecular Liquids, 2023, 390, 123115
DOI: 10.1016/j.molliq.2023.123115

In silico study on structural, electronic, and adsorption properties of cisplatin/(TiO2)n (n = 2–5) nanoclusters and interactions with hen egg white lysozyme

Kamal Khanal, Mohan Bahadur Kshetri, Madhav Prasad Ghimire and Tika Ram Lamichhane

Mater. Res. Express, 2025, 12, 115001
DOI: 10.1088/2053-1591/ae1703

Exploring the adsorption performance of doped graphene quantum dots as anticancer drug carriers for cisplatin by DFT, PCM, and COSMO approaches

K. N. Munny, Tanvir Ahmed, Afiya Akter Piya and Siraj Ud Daula Shamim

Struct Chem, 2023, 34, 2089
DOI: 10.1007/s11224-023-02150-y

Adsorption and Sensing of Cyanide Gases over Transition Metal (Mn and Fe)-Decorated CrS2 Monolayers: Insights from DFT and AIMD Simulations

Sonam and Neetu Goel

Langmuir, 2025
DOI: 10.1021/acs.langmuir.5c05172

Understanding the adsorption performance of T-G, T-BN, T-AlN, and T-GaN nanosheets toward the thioguanine anticancer drug via DFT calculations

Md Najmus Sakib, Tanvir Ahmed, Md Adam Shafiulla, Dr. Farzana Afroj, Afiya Akter Piya and Siraj Ud Daula Shamim

AIP Advances, 2024, 14
DOI: 10.1063/5.0191015

Investigating the adsorption potential and sensitivity of pristine along with carbon, boron, and nitrogen substituted hetero-nanocages towards azacitidine drug

Palash Dhali and A.K.M. Akther Hossain

Journal of Molecular Liquids, 2024, 396, 124051
DOI: 10.1016/j.molliq.2024.124051

A Computational Investigation on the Structural, Thermodynamic, Electrical, Magnetic, and Optical Properties of Transition Metal (Cr & Mo)-Doped Aluminum Nitride Nanotubes Using Density Functional Theory

Noor Ahammad, Aoly Ur Rahman, Md. Alamgir Kabir and Md. Kabir Uddin Sikder

NANO, 2026, 21
DOI: 10.1142/S1793292025500730

Purification of Ni2+ heavy metal ions from wastewater using γ-graphyne: Insights from DFT and QTAIM analysis

Afia Abida Mehnaz, Md Hasan Shahria Fahim, Debashis Roy, Abdullah Al Roman and Mohammad Tanvir Ahmed

Solid State Communications, 2026, 407, 116238
DOI: 10.1016/j.ssc.2025.116238

Adsorption Properties of Dissolved Gas Molecules in Transformer Oil on the ReSe2 Monolayer: A DFT Study

Yuepeng Yang, Kelin Hu, Jing Zhang, Yuxiao Jiang, Tao He and Hongcheng Liu

Langmuir, 2024, 40, 7344
DOI: 10.1021/acs.langmuir.3c03531

Early Diagnosis of Tuberculosis by Analyzing the Breath of Patients: A DFT Insight

Aoly Ur Rahman, Md. Kazi Rokunuzzaman, Muzzakkir Amin, D. M. Saaduzzaman, Syed Mahedi Hasan, Md. Kabir Uddin Sikder and Jorge M. Seminario

Journal of Nanotechnology, 2025, 2025
DOI: 10.1155/jnt/9487892

A first principles study of the adsorption behavior of H2S and SO2 gases on AlN nanosheets with fluorine defects

Shrabone Rani Biswas, Md. Hasan Shahria Fahim, Mohammad Tanvir Ahmed, Abdullah Al Roman and Debashis Roy

Chemical Physics Letters, 2026, 882, 142497
DOI: 10.1016/j.cplett.2025.142497

DFT-based insights into cisplatin drug adsorption on transition metal dichalcogenides: toward targeted drug delivery systems

Alaa M. Khudhair, Ines Dhouib, Ali Ben Ahmed, Fouad N. Ajeel and Bassem Khemakhem

Chinese Journal of Physics, 2025, 97, 827
DOI: 10.1016/j.cjph.2025.07.026

Sustainable removal of methylene blue using minimally modified hydrochar from durian peels with experimental adsorption and density functional theory studies

Piangjai Peerakiatkhajohn, Praewa Wongburi, Kamonwat Nakason, Bunyarit Panyapinyopol, Khanin Nueangnoraj, Phongphot Sakulaue, Davide Poggio, William Nimmo and Jakkapon Phanthuwongpakdee

Chemical Engineering Journal Advances, 2026, 25, 101011
DOI: 10.1016/j.ceja.2025.101011

Recent Advances in Photocatalytic Degradation for Dye-Contaminated Wastewater: A Review on Kinetic Insights and Metal Oxide Nanoparticle Approaches

Arti Rao, Preeti Thakur and Atul Thakur

Inorganic Chemistry Communications, 2026, 188, 116562
DOI: 10.1016/j.inoche.2026.116562

A DFT and QTAIM insight into ethylene oxide adsorption on the surfaces of pure and metal-decorated inorganic fullerene-like nanoclusters

Palash Dhali, Adita Afrin Oishi, Antu Das, Md Rakib Hossain, Farid Ahmed, Debashis Roy and Md Mehade Hasan

Heliyon, 2023, 9, e19407
DOI: 10.1016/j.heliyon.2023.e19407

Charge modulation strategies for enhancing H2S sensing performance in Li-decorated B12C6N6 hybrid nanocage: A DFT approach

Unnati Jethawa and Ajay Chaudhari

Materials Today Chemistry, 2025, 46, 102771
DOI: 10.1016/j.mtchem.2025.102771

Phosphorus-doped T-graphene nanocapsule toward O3 and SO2 gas sensing: a DFT and QTAIM analysis

Mohammad Tanvir Ahmed, Abdullah Al Roman, Debashis Roy, Shariful Islam and Farid Ahmed

Sci Rep, 2024, 14
DOI: 10.1038/s41598-024-54110-z

A DFT screening of CH4 detection by (8,0) single-walled carbon nanotubes decorated with small tin oxide clusters

S. Adloo, Sh. Nasresfahani and R. Safaiee

Surfaces and Interfaces, 2024, 54, 105123
DOI: 10.1016/j.surfin.2024.105123

Detection of Lung Cancer Biomarkers C3H6O, CH2O, and C5H8 through Pd-, Pt-, and Ag-Doped BC6N Monolayers: A Density Functional Theory Study

Charlotte Lai and Xuan Luo

ACS Omega, 2025
DOI: 10.1021/acsomega.5c07373

Suitability of Transition Metal Decorated Graphene for Carcinogenic Water Pollutants Detection: Computational Insight

Monika Srivastava and Anurag Srivastava

Advcd Theory and Sims, 2026, 9
DOI: 10.1002/adts.202501751

Superior selectivity for NO2 in metal oxide (TiO2, NiO, and ZnO) modified Janus ZrSSe monolayer: DFT study

Zinah H. Obaid and Lafy F. Al-Badry

Surfaces and Interfaces, 2026, 80, 108399
DOI: 10.1016/j.surfin.2025.108399

Exploring the interaction of pristine and hybrid nanocages with 5-fluorouracil

Mohammad A. Matin, Md. Alauddin, Tapas Debnath, Abu Asaduzzaman and Joonkyung Jang

Diamond and Related Materials, 2026, 161, 113095
DOI: 10.1016/j.diamond.2025.113095

Metal-functionalized BCN nanocages for Cl2, COCl2, H2S, and NH3 detection: a DFT study on sensing efficiency, humidity effects, and thermal stability

Unnati Jethawa and Ajay Chaudhari

Carbon Lett., 2026
DOI: 10.1007/s42823-026-01038-1

The effect of double-doped (B, N) on graphene’s N2O4 gas adsorption performance: an ab initio study

Fatin Hasnat Shihab, Abu Talha, Mohammad Tanvir Ahmed, Abdullah Al Roman, Md Mehade Hasan and Debashis Roy

Adsorption, 2025, 31
DOI: 10.1007/s10450-024-00578-0

B4C4 nanocluster ring for toxic heavy metal ion adsorption from wastewater: A DFT study

Fatin Hasnat Shihab, Mohsina Faria Mou, Debashis Roy, Abdullah Al Roman and Mohammad Tanvir Ahmed

Journal of Physics and Chemistry of Solids, 2025, 207, 112896
DOI: 10.1016/j.jpcs.2025.112896

First-principles study of adatom-modified semiconductor monolayers as potential quantum simulators

Grace Zhang, Ashley Yu and Xuan Luo

Journal of Applied Physics, 2025, 137
DOI: 10.1063/5.0259707

An ab initio study of S-doped penta-graphene for oxygen-based toxic gas sensing application

Mahabub Hasan Rocky, Fatin Hasnat Shihab, Debashis Roy, Abdullah Al Roman and Mohammad Tanvir Ahmed

Materials Chemistry and Physics, 2025, 345, 131277
DOI: 10.1016/j.matchemphys.2025.131277

Computational insights into the adsorption of norepinephrine neurotransmitter onto B12N12 nanocage

T. Yadav, E. Shakerzadeh, S. Goswami, E. Tahmasebi, J. Adam and S. Garai

Diamond and Related Materials, 2024, 149, 111600
DOI: 10.1016/j.diamond.2024.111600

Aluminum-derived nanotubes for lung cancer detection: a DFT inquisition

Aoly Ur Rahman, D. M. Saaduzzaman, Syed Mahedi Hasan, Muzzakkir Amin and Md. Kabir Uddin Sikder

Sci Rep, 2025, 15
DOI: 10.1038/s41598-025-89999-7