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

Tailoring the gas sensing properties of ZrS2 monolayers through Ni and Pd modifications: a DFT study

Jahirul Islam and Md. Tawabur Rahman

J. Mater. Chem. A, 2026, 14, 9586
DOI: 10.1039/D5TA07492D

Hazardous gas adsorption and sensing by pristine and Pd/Mo-decorated TiS2: a first-principles study

Tasmi Akter, Md. Jahirul Islam, Md. Tawabur Rahman and Jahirul Islam

RSC Adv., 2025, 15, 45081
DOI: 10.1039/D5RA06850A

DFT Investigation of Tetragonal Boron Nitride Nanoflakes for CO, NO, HCN, BrCl, F2, Br2, and Cl2 Hazardous Gas Sensing

Debashis Roy, Moytri Ghosal, Fatin Hasnat Shihab, Mohammad Tanvir Ahmed, Md Kamal Hossain and Farid Ahmed

ACS Appl. Nano Mater., 2025, 8, 22166
DOI: 10.1021/acsanm.5c03475

The sensing mechanism of Rh3 doped GaSe monolayer toward SF6 decomposition products: A first-principle study

Guan Yongxin, Wen Lei, Chen Yao, Wang Hong and Huizhan Li

Computational and Theoretical Chemistry, 2025, 1254, 115464
DOI: 10.1016/j.comptc.2025.115464

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

T-boron-nitride and black phosphorus nanoflakes for anticancer drug delivery application: A computational insight

Md. Hasan Shahria Fahim, Shrabone Rani Biswas, Rashek Dewan Daymond, Afia Abida Mehnaz, Sharmin Akter Shetu, Nihal Siddique, Mohammad Tanvir Ahmed, Abdullah Al Roman and Debashis Roy

Journal of Molecular Liquids, 2025, 438, 128799
DOI: 10.1016/j.molliq.2025.128799

First–Principle Investigation of Functionalized Graphene Oxides as Advanced Adsorbents for Hazardous Gases: Insights Into H2S, NO2, and SO2 Capture

Shamsa Bibi, Fajar Irfan, Shabbir Muhammad, Shafiq urRehman, Aijaz Rasool Chaudhry, Faleh Zafer Alqahtany and Abdullah G. Al‐Sehemi

Advcd Theory and Sims, 2026, 9
DOI: 10.1002/adts.202501776

SiGe nanoribbons as CO and NO gas adsorber: a DFT study

Tran Minh Tien

Phys. Scr., 2025, 100, 045926
DOI: 10.1088/1402-4896/adbd96

Feasibility of transition metal doped boron nitride fullerene as a nanocarrier of anticancer drugs: An insight from DFT

Mimi Saha Katha, Aoly Ur Rahman, Md. Ahsan Habib, Eshrat Ashraf Ema, Bonganur Khan, Mst. Tania Khatun and Md. Kabir Uddin Sikder

Next Nanotechnology, 2025, 7, 100189
DOI: 10.1016/j.nxnano.2025.100189

Theoretical insights into the enhanced gas-sensing properties of Al-, P-, and AlP-doped BN nanosheets

Wandee Rakrai, Chanukorn Tabtimsai, Thanawat Somtua, Chatthai Kaewtong and Banchob Wanno

J Mol Model, 2026, 32
DOI: 10.1007/s00894-026-06664-0

First-principles study on the adsorption and dissociation of H2O on the ThO2 (111) surface

Qing yu Xie, Jialu Song, Songlin Zhu, Xiaofeng Tian and You Yu

Computational Materials Science, 2026, 268, 114614
DOI: 10.1016/j.commatsci.2026.114614

Exploring the Sensing Performance of T-Graphene, T-Boron Nitride, and Their Lateral Heterostructure for Toxic CO, NO, NO2, and SO2 Gas Molecules

Siraj Ud Daula Shamim, Abubakkar Siddique, Bivas Kumar Dash, Tanvir Ahmed, Sajib Shaha, Muhitul Islam and Afiya Akter Piya

Langmuir, 2025, 41, 8726
DOI: 10.1021/acs.langmuir.4c05324

Doping and point defects regulating the photoelectric and mechanical properties of pentagonal-BCN

Qiusheng Shi and Miaomiao Wang

Journal of Solid State Chemistry, 2025, 345, 125247
DOI: 10.1016/j.jssc.2025.125247

DFT investigation of pristine and li-functionalized TiS2 monolayers for toxic gas sensing applications

Zunaira Saleem, Saleh S. Alarfaji, Humaira Shaheen, Abdul Majid and Muhammad Isa Khan

Journal of Environmental Chemical Engineering, 2025, 13, 118534
DOI: 10.1016/j.jece.2025.118534

2D Indium Selenide Meets Phosphine: Structural, Electronic and Interfacial Insights for Recovery-Type Gas Sensing Applications

Manan Ali, Ghalib ul Islam and Masood Yousaf

J Inorg Organomet Polym, 2025, 35, 9897
DOI: 10.1007/s10904-025-03891-5

Thallium Nitride Nanosensors for Selective Detection of CO2, CO, NO, and BF3 Gases: Insights from Ab Initio Molecular Dynamics

Mandar Jatkar, Arpan Shah, Shubha Hegde and Tejas B G

Advcd Theory and Sims, 2026, 9
DOI: 10.1002/adts.202501198

DFT insights into assembling [8]MCPP with [14]pyridine nanobelts for amino acid sensing

Ahmad Khaleel AlOmari

Journal of Molecular Graphics and Modelling, 2025, 138, 109056
DOI: 10.1016/j.jmgm.2025.109056

Quantum-engineered metal-doped and vacancy-modified GaS Monolayers for efficient SO₂ gas sensing: insights from adsorption, electronic structure, and recovery dynamics

Majid Poormohamadi and Hossein Roohi

Surface Science, 2026, 766, 122894
DOI: 10.1016/j.susc.2025.122894

First-principles study of CO, NO, and SO2 adsorption mechanisms on phosphorus-doped tetragonal boron nitride nanosheets for gas sensing applications

Utso Jyoti Golder, Mahabub Hasan Rocky, Al Imran Akunjee, Fatin Hasnat Shihab, Debashis Roy, Abdullah Al Roman and Mohammad Tanvir Ahmed

Phys. Scr., 2025, 100, 115942
DOI: 10.1088/1402-4896/ae1db6

Li-doped C20 nanocage and its derivatives for gas sensing application: A density functional theory study

Poonam Parkar, Mohsen Doust Mohammadi and Ajay Chaudhari

Talanta Open, 2025, 11, 100408
DOI: 10.1016/j.talo.2025.100408

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