Particle surface engineering at the nano-micro scale interfaces of metal-nonmetal bonded polymeric coatings: experimental and in silico evaluations

Suman Yadav, Sarvesh Kumar Pandey and Shikha Awasthi

Nanoscale, 2025, 17, 1053
DOI: 10.1039/D4NR03431G

DFT and AIMD predictions of Li2XBH6 (X = Li, Na, K) double perovskites for efficient hydrogen storage and photocatalytic applications

Partha Podder, Joy Kumar Sharkar, Md. Al-Amin, R. M. Tanvir, Siyam Sheikh, Md Tarikal Nasir, A. Rayhan and S. Mahmud

Mater. Adv., 2026
DOI: 10.1039/D6MA00292G

The impact of increasing Zr dopant concentration in Ruddlesden Popper perovskite to enhance Resistive Random-Access Memory performance: Using the DFT method

Fayyaz Hussain, Aqsa Arooj, Muhammad Imran, Ammar Mohamed Tighezza, Umbreen Rasheed, R.M.Arif Khalil and Muhammad Fahad Ehsan

Journal of Molecular Graphics and Modelling, 2025, 137, 109000
DOI: 10.1016/j.jmgm.2025.109000

Charge transport mechanisms in layered perovskite ACr2O7 (A = Be, Mg, Ca, Ba) structures: DFT perspectives

Muhammad Sajid, Aqsa Arooj, Ayesha Asma, Sarfraz Ahmad, Muhammad Imran, Fayyaz Hussain, Ammar Mohamed Tighezza, R.M.A. Khalil and Muhammad Shoaib

Journal of Physics and Chemistry of Solids, 2026, 208, 112996
DOI: 10.1016/j.jpcs.2025.112996

An insight into structural, electronic and optical characteristics of Mo1-xMxO3 (M = Zr, Y, ZrY) for the formation of conducting filaments in optoelectronic memory devices: A first principles study

Ejaz Ahmad Khera, Umbreen Rasheed, Muhammad Imran, Hafeez Ullah, Fayyaz Hussain, R.M. Arif Khalil, Farhana Kousar and Muhammad Qasim

Optik, 2022, 258, 168913
DOI: 10.1016/j.ijleo.2022.168913

Ab initio prediction of half-metallicity in the NaMnZ2 (Z = S, Se, Te) ternary layered compounds

N. Ghermoul, A. Benmakhlouf, F. Faid, Y. Bourourou, A. Bouhemadou, K. Fakhreddine, S. Maabed, M. Bouchenafa, A. Bentabet and I. Galanakis

Computational Condensed Matter, 2022, 33, e00754
DOI: 10.1016/j.cocom.2022.e00754

High-capacity, near-ambient reversible hydrogen storage enabled by B-site vacuum effects in vacancy-ordered double perovskite hydrides Mg₂MH₆ (M = Si, Ge, Ti)

Mohamed El Amine El Goutni, Sahar Abdalla, Mohammed Batouche, Hela Ferjani and Taieb Seddik

Chemical Physics, 2026, 608, 113211
DOI: 10.1016/j.chemphys.2026.113211

Unraveling quantum capacitance of black phosphorene by the doping of non-metals for energy storage applications using DFT method

Sarfraz Ahmad, Muhammad Imran, Fayyaz Hussain, Niaz Ahmad Niaz, Ammar Mohamed Tighezza, R.M.A. Khalil, M. Irfan and Muhammad Fahad Ehsan

Surfaces and Interfaces, 2024, 54, 105187
DOI: 10.1016/j.surfin.2024.105187

First-principles study for the hydrogen storage properties of XCrH3 (X = Na, K, and Sr) perovskite type hydrides

A. Azdad, A. Boutahar, M. Balli and H. Lemziouka

Journal of Energy Storage, 2026, 141, 119194
DOI: 10.1016/j.est.2025.119194

First-principles and device-level investigation of physical and photovoltaic properties of lead-free JAgO3 (J = Nb, Ta) oxide perovskites

Rifat Rafiu, Anis Attour, Md. Sakib Hasan, Md. Azizur Rahman, Imtiaz Ahamed Apon, Karim Kriaa and Noureddine Elboughdiri

Opt. Mater. Express, 2026, 16, 1137
DOI: 10.1364/OME.591211

The Structural, Electronic, and Optical Characteristics of Sb2−xMxO3 (M = Cu, Ni, Zn; x = 0.25) for Optoelectronic and Allied Applications: First‐Principles Study

Ejaz Ahmad Khera, Fayyaz Hussain and Rana Muhammad Arif Khalil

Physica Status Solidi (b), 2023, 260
DOI: 10.1002/pssb.202200520

Unveiling the potential of Cs2YCuQ6 (Q = F, Cl) double halide perovskites for next-generation optoelectronics and energy applications: a DFT study

Saeed Ullah, Salman Khan, Murtaza Shahab, Salma Alshehri, Wafa S. Aljuaid, Saleha Qissi, Vineet Tirth, Ali Algahtani, Javed Iqbal, Q. Humayun and Hamza Rekab-Djabri

Indian J Phys, 2026
DOI: 10.1007/s12648-026-04030-7

The exploration of physical properties of 2D MXenes M3N2 (M= Ti, Hf, Zr, Mo) through the first principles approach: The energy harvesting materials

R.M. Arif Khalil, Muhammad Iqbal Hussain, Mushahid Hussain Shah, Tahani I. Al-Muhimeed, Ghazanfar Nazir, Fayyaz Hussain and Umair Mumtaz

Computational Materials Science, 2024, 238, 112947
DOI: 10.1016/j.commatsci.2024.112947

Theoretical insight of confinement of filament in SrMoO3 electrode by compositional control for memory devices

Umbreen Rasheed and Fayyaz Hussain

Computational Materials Science, 2023, 228, 112348
DOI: 10.1016/j.commatsci.2023.112348

DFT investigations of MAX phase-like M8P6C (M = V, Ti, Hf, Zr) carbides for high temperature applications

Hassan A.H. Alzahrani and Md. Akhtaruzzaman

Diamond and Related Materials, 2025, 157, 112502
DOI: 10.1016/j.diamond.2025.112502

A first principles study of the surface electronic properties of Mo2C

Hua Xu, Weifu Cen, Zean Tian, Quan Zheng, Tinghong Gao, Yongchao Liang and Quan Xie

Solid State Communications, 2022, 353, 114867
DOI: 10.1016/j.ssc.2022.114867

Ab-initio study about the structural, optoelectronic, magnetic, and elastic properties of novel combinations of 2D MXenes M3C2 (M= Zr, Mo) for energy harvesting applications

R.M. Arif Khalil, Mushahid Hussain Shah, Muhammad Iqbal Hussain, Nouf H. Alotaibi, Saikh Mohammad, Fayyaz Hussain and Ghulam Meeladi

Physica B: Condensed Matter, 2024, 685, 416016
DOI: 10.1016/j.physb.2024.416016

Comprehensive Computational Analysis for Exploring Physical Properties of Mechanically Robust 2D MXenes X3C2 (X= Ti, Hf): Efficient Materials for Optoelectronic Applications

Mushahid Hussain Shah, R. M. Arif Khalil, Muhammad Iqbal Hussain, Ghulam Meeladi, Fayyaz Hussain and Jamal Abdul Nasir

Chemistry Africa, 2026, 9
DOI: 10.1007/s42250-025-01504-9

Trends in structural, electronic and elastic properties of Ti2AC (A = Al, Zn, Cu, Ni) based on late transition metals substitution

Shun Wang, Yunlong Zhao, Suxuan Du, Xiaomiao Zhao, Shijie Zhang, Renjie Wang, Xinpo Lu, Chunlong Guan and Zhiwei Zhao

Physica B: Condensed Matter, 2023, 662, 414936
DOI: 10.1016/j.physb.2023.414936

The stability analysis and efficiency of the new MAX-phase compounds M3GaC2 (M: Ti or Zr): A first-principles assessment

A.A. Belkacem, H. Rached, M. Caid, Y. Rached, D. Rached, Nada T Mahmoud and N. Benkhettou

Results in Physics, 2022, 38, 105621
DOI: 10.1016/j.rinp.2022.105621

Theoretical occurrence of quantized chemistry of conduction mechanism in layered perovskite for the application of Resistive Random Access Memory devices

Muhammad Sajid, Maria Ishaque, Muhammad Imran, Niaz Ahmad Niaz, Fayyaz Hussain, Umbreen Rasheed, R. M. Arif Khalil, Syed Mansoor Ali, Sardar Sikandar Hayat and Muhammad Shoaib

Int J of Quantum Chemistry, 2024, 124
DOI: 10.1002/qua.27281

Enhancing resistive switching behavior in double perovskites through doping and silver vacancies: A first-principles analysis

Aqsa Arooj, Muhammad Imran, Sarfraz Ahmad, Mansour K. Gatasheh, Fayyaz Hussain, Syed Mansoor Ali, Rana Muhammad Arif Khalil and Muhammad Fahad Ehsan

Journal of Physics and Chemistry of Solids, 2025, 203, 112714
DOI: 10.1016/j.jpcs.2025.112714

A comparative DFT exploration on M- and A-site double transition metal MAX phase, Ti3ZnC2

M.A. Hadi, Istiak Ahmed, M.A. Ali, M.M. Hossain, M.T. Nasir, M.L. Ali, S.H. Naqib and A.K.M.A. Islam

Open Ceramics, 2022, 12, 100308
DOI: 10.1016/j.oceram.2022.100308

Investigating Stability, Thermomechanical, Optoelectronic, and Hydrogen Storage Potential of MgXH3 (X = Ga, Tl) Perovskites via DFT and AIMD Simulations

Md. Hasan Mia, Md. Shahazan Parves, Omar Alsalmi and Md. Zahid Hasan

ACS Appl. Eng. Mater., 2025, 3, 4218
DOI: 10.1021/acsaenm.5c00830

Ab-initio study of Nb-based complex materials: A new class of materials for optoelectronic applications

Zeesham Abbas, Kisa Fatima, Syed Hassan Abbas Jaffery, Asif Ali, Hafiz Hamid Raza, Shabbir Muhammad, H. Algarni, Sajjad Hussain and Jongwan Jung

Journal of Computational Science, 2022, 63, 101791
DOI: 10.1016/j.jocs.2022.101791

Ultraviolet active novel chalcogenides AScSe2 (A= K, Cs): The structural, optoelectronic, mechanical, vibrational, and thermodynamical properties for energy harvesting applications

R.M. Arif Khalil, Muhammad Iqbal Hussain, Ayesha Asma, Fayyaz Hussain, Rabail Fatima, Ammar Mohamed Tighezza, Mohamed Ouladsmane and Jamal Abdul Nasir

Materials Science in Semiconductor Processing, 2024, 182, 108735
DOI: 10.1016/j.mssp.2024.108735

Electronic, optical, and mechanical properties of a novel high-symmetry silicon carbide predicted using first-principles calculations

Jinlong Xiong, Zhengwei Shui, Qiang Luo, Mi Zhong, Yi Qiu, Yang Xiao, Junjie Luo and Haoyang Chen

J Mol Model, 2026, 32
DOI: 10.1007/s00894-025-06606-2

Ab initio investigation of the electronic, optical, structural, mechanical, dynamical stability, and hydrogen storage properties of KXH3 (X = Hf and Zr) hydrides

A. Azdad, B. Riyani, A. Boutahar and H. Lemziouka

Next Materials, 2026, 11, 101776
DOI: 10.1016/j.nxmate.2026.101776

Unlocking the smart window applications by exploring the structural, electronic, optical, mechanical and thermodynamic properties of DRF3 (D = Li, K, Cs; R = Mg, Ca) fluoro-perovskites: Computational chemistry modeling

Shoukat Hussain, Ali B. M. Ali, Abhinav Kumar, Malatesh Akkur, Lilia El Amraoui, Binayak Pattanayak, Sridharan Sundharam, Pratima Gajbhiye, Kais Ouni and Ankit Dilipkumar Oza

Int. J. Mod. Phys. B, 2026
DOI: 10.1142/S0217979226501444

Quantum capacitance engineering in homo and hetero bilayer structure of blue phosphorene electrode for supercapacitor applications: Using ab-initio calculation

Sarfraz Ahmad, Muhammad Imran, Niaz Ahmad Niaz, Fayyaz Hussain, Umbreen Rasheed, Ammar Mohamed Tighezza, R.M.A. Khalil and M. Irfan

Journal of Energy Storage, 2024, 99, 113206
DOI: 10.1016/j.est.2024.113206