Effects of isotropic strain on the structure and transport properties of half-Heusler alloy BiBaK: a first-principles investigation

Junhong Wei, Yongliang Guo and Guangtao Wang

RSC Adv., 2024, 14, 463
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First-principles study of A-site cation effects in halide double perovskites A2NaMoI6 (A = Cs, Rb) for photovoltaic applications

Nasarullah, Mubashir Nazar, Muhammad Sajid, Syed Muhammad Kazim Abbas Naqvi, Gamil A. A. M. Al-Hazmi and Yazen M. Alawaideh

J Sol-Gel Sci Technol, 2025
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Performance Analysis of Different Dielectric on Electrical Discharge Machined AA8011/SiC/Si3N4 Composites using Taguchi Coupled ELECTRE Approach

D. Gunasekar, K. R. Thangadurai, K. Lenin, D. Raj Kumar and N. Jeyaprakash

Silicon, 2024, 16, 1107
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Sensing potential of C6N8 for ammonia (NH3) and nitrogen triflouride (NF3): A DFT study

Uzma Saleem, Rabia Jamil, Hafsah Nadeem, Hina Ahmed, Shaimaa A.M. Abdelmohse, Meznah M. Alanazi and Javed Iqbal

Journal of Molecular Graphics and Modelling, 2024, 127, 108701
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Novel preparation of Sb2O3:Ag/Si solar cell fabricated utilising thermal evaporation method: studies on structural, morphology microstructural, topographic imaging, optical, and electrical properties for photovoltaic cell based electronic device applications

Khalid Haneen Abass, Noor Haider Obaid, Ashraq Mohammed Kadim, Kahtan A. Mohammed, Rahamn S. Zabiba, Mohammed Ayad Alkhafaji, Shubham Sharma, Abhinav Kumar and Mohamed Abbas

Appl. Phys. A, 2024, 130
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Computational study of palladium percentage and oxygen ratio effects on air-methane catalytic combustion in a helical microchannel: A molecular dynamics approach

Xinwei Guo, Dheyaa J. Jasim, As'ad Alizadeh, Navid Nasajpour-Esfahani, Ghassan Fadhil Smaisim, Salema K. Hadrawi, Hussein Zekri, Davood Toghraie and Maboud Hekmatifar

Journal of Molecular Liquids, 2023, 391, 123265
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Structural, electronic, optical, and mechanical properties of cubic perovskite LaMnX3 (X = Cl, Br, I) compound for optoelectronic applications: a DFT study

Muhammad Khuram Shahzad, Aysha Sana, Muhammad Bilal Tahir, Adnan Khalil, Sajjad Ahmad Khan, Shahid Karim, Waqar Azeem and Naushad Ahmad

Phys. Scr., 2024, 99, 025902
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Assessment on gas‐polyethylene terephthalate solid interface partial discharge properties of C4F7N/CO2 gas mixture for eco‐friendly gas insulating transformer

Song Xiao, Yifan Wang, Chenhua Ren, Haoran Xia, Yue Zhao, Jingzi Qin, Xiaoxing Zhang, Yi Luo and Yi Li

High Voltage, 2024, 9, 35
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Overview on Building Blocks and Applications of Efficient and Robust Extended Tight Binding

Abylay Katbashev, Marcel Stahn, Thomas Rose, Vahideh Alizadeh, Marvin Friede, Christoph Plett, Pit Steinbach and Sebastian Ehlert

J. Phys. Chem. A, 2025, 129, 2667
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Relevance Analysis Between Decomposition Product Characteristics of C₆F₁₂O Gas Mixture Under Partial Discharge and Insulation Faults

Wenxuan Luo, Jiahao Wang, Yingyu Wu, Xiajin Rao, Shen Gao and Shuangshuang Tian

IEEE Trans. Dielect. Electr. Insul., 2024, 31, 3067
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A numerical study of carbon doping effect on paraffin-reinforced silica aerogel mechanical properties: A molecular dynamics approach

Wei Zhang, Dheyaa J. Jasim, As'ad Alizadeh, Navid Nasajpour-Esfahani, Maboud Hekmatifar, Roozbeh Sabetvand, Soheil Salahshour and D. Toghraie

Journal of Molecular Liquids, 2023, 392, 123543
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Superconductivity, quantum capacitance, and electronic structure investigation of transition metals (X = Y, Zr, Nb, Mo) encapsulated silicon nanoclusters (Si59X): Intuition from quantum and molecular mechanics

Ernest C. Agwamba, Idongesit J. Mbonu, Yasar N. Kavil, Gideon E. Mathias, Ammar M. Bakheet, Onyinye J. Ikenyirimba, Ismail Hossain, Maryjane C. Muozie, Terkumbur E. Gber and Hitler Louis

Materials Today Communications, 2023, 37, 107498
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Investigating the Physical Characteristics of Halide Double Perovskites X2LiSbI6 (X = K, Cs): A First-Principles Approach

Masoofa Akhtar, Faisal Katib Alanazi, Muhammad Sajid, Sahar Abdalla, Soufyane Belhachi, Nasarullah, Mubashir Nazar, Sadia Murtaza, Syed Muhammad Kazim Abbas Naqvi, Afaf Khadr Alqorashi, Yazen M. Alawaideh, Muhammad Faizan and Muhammad Shiraz Ahmad

J Inorg Organomet Polym, 2025, 35, 4810
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Exploring mass transfer mechanisms in sintering processes through molecular dynamics simulation

Jaber Shokri, Javad Alizadeh, Masoud Panjepour and Mahmood Meratian

Materials Today Communications, 2024, 38, 108048
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Kinetic and Experimental Investigations on the Unimolecular Thermal Decomposition of an Eco-friendly Insulating Gas HFO-1336mzz(E)

Boya Zhang, Sunsiqin Wang, Xingwen Li, Yanze Pang, Nian Tang and Dongwei Sun

Ind. Eng. Chem. Res., 2023, 62, 20644
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Adsorption behavior of Rh-doped graphdiyne monolayer towards various gases: A quantum mechanical analysis

Mohamed J. Saadh, Abdelmajeed Adam Lagum, Yathrib Ajaj, Shelesh Krishna Saraswat, Ahmed Abd Al-Sattar Dawood, Mohammed Ahmed Mustafa, Ahmed alawadi, Alaa A. Omran and Yasser Elmasry

Inorganic Chemistry Communications, 2024, 160, 111928
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Effect of SBS structure on viscosity of SBS-modified asphalt based on molecular dynamics: Insights from shearing phase morphology, adsorption and swelling mechanisms

Shuang Liu, Liyan Shan, Cong Qi, Wenhui Zhang, Guannan Li, Bei Wang and Wei Wei

Journal of Molecular Liquids, 2024, 393, 123567
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Investigating the effect of external heat flux on the thermal behaviour of hybrid paraffin-air heat sink: A molecular dynamics approach

Ke Wang, Dheyaa J. Jasim, As'ad Alizadeh, Ameer H. Al-Rubaye, Navid Nasajpour-Esfahani, Soheil Salahshour, Shadi Esmaeili and M. Hekmatifar

Case Studies in Thermal Engineering, 2023, 52, 103653
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Controlling the rate of discharging by loading nanoparticles incorporating numerical method in presence of water within the storage enclosure

Ahmed H. Msmali, Abdullah Ali H. Ahmadini, Ali N.A. Koam, Adel Almarashi, Hussein A.Z. AL-bonsrulah and Ria H. Egami

Journal of Energy Storage, 2024, 77, 109871
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Effect of sintering temperature and time on the microstructure, density, phase, selected mechanical and tribological properties of Cf/Si3N4 composite fabricated by the spark plasma sintering

Saeed Hoseinzadeh, Gholamreza Gordani, Majid Tavoosi, Mohammed Ridha H. Alhakeem, Mohammed Al-Bahrani and Mohammad Reza Loghman Estarki

Arabian Journal of Chemistry, 2024, 17, 105378
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The computational study of external heat flux and silicon doping effect on displacement of C20 molecule in a carbon nanotube (CNT): A molecular dynamics method

Xinwei Guo, S. Mohammad Sajadi, Nafis Ahmad, Tariq J. Al-Musawi, Navid Nasajpour-Esfahani, Sh. Esmaeili, M. Abdulfadhil Gatea, Ali Alsalamy and D. Toghraie

Results in Physics, 2023, 55, 107185
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Structural, electronic, mechanical, and optical properties of the lead-free halide perovskites XGeCl3(X = Cs, K, and Rb) for the photovoltaic and optoelectronic applications

Waqar Azeem, Muhammad Khuram Shahzad, Tasawar Ali, Yew Hoong Wong and N. Sfina

Chinese Journal of Physics, 2024, 89, 1362
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Electron and positron impact ionization cross sections of neutral molecular species dissociating from C4F7N and its mixtures

D. Geetha and Dhanoj Gupta

Computational and Theoretical Chemistry, 2025, 1248, 115148
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First-principles calculations to investigate the physical properties of lead-free double perovskites Cs2AgXCl6 (X=P, Co, As, Cd) for optoelectronic applications

Abeer Mera, Muhammad Awais Rehman and Zia ur Rehman

Chinese Journal of Physics, 2024, 87, 268
DOI: 10.1016/j.cjph.2023.11.005

Tailoring the structural, elastic, electronic, and optical properties of Cs2ScCuX6 (X = Cl and F) double perovskite compounds via density functional theory (DFT)

Gohar Ayub, Nasir Rahman, Mudasser Husain, Mohammad Sohail, Rajwali Khan, Nourreddine Sfina, Muawya Elhadi, Ahmed Azzouz-Rached and Afraa Alotaibi

Journal of Physics and Chemistry of Solids, 2024, 188, 111942
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Understanding Water Diffusion Behaviors in Epoxy Resin through Molecular Simulations and Experiments

Yuhao Liu, Ying Lin, Yunxiao Zhang, Bin Cao, Kangning Wu and Liming Wang

Langmuir, 2024, 40, 4871
DOI: 10.1021/acs.langmuir.3c03766

Impact of Mn Alloying on Phase Stabilities, Magnetic Properties and Electronic Structures in Fe

Hao Yang, Jin-Han Yang, Ying Zhao, Han Ma, Yanzhong Tian, Minghui Cai, Shuai Tang, Yandong Liu, Xiang Zhao, Hai-Le Yan and Liang Zuo

Materials, 2023, 16, 6679
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The effect of initial temperature on the mechanical properties of paraffin-reinforced silica aerogel using molecular dynamics simulation: Application in semi-transparent roofs, electric vehicles and building insulation

Muhyaddin J.H. Rawa, Dheyaa J. Jasim, As'ad Alizadeh, Nidal H. Abu-Hamdeh and Rozbeh Sabetvand

Case Studies in Thermal Engineering, 2023, 51, 103614
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Structural, mechanical, electronic and optical properties of MFe2O4(M=Zn, Cu, Si) ferrites for electrochemical, photocatalytic and optoelectronic applications

Saira Arshad, Abid Hussain, Shahzadi Noreen, Nazia Bibi, Muhammad Bilal Tahir, Jalil Ur Rehman, Mehvish Jabeen, Hafiza Benish Munawar and Sara Rahman

Journal of Solid State Chemistry, 2024, 330, 124504
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Enhanced mechanical, optoelectronic and thermoelectric properties of binary CdO by under pressure: An ab initio study

Nazia Erum, Ramesh Sharma, Nadia Anwar, Samah Al‐Qaisi, Murefah mana Al‐Anazy and El Sayed Yousef

Int J of Quantum Chemistry, 2024, 124
DOI: 10.1002/qua.27360

Enhancing Corrosion Resistance of Copper for C4F7N Based Eco‐Friendly Gas‐Insulated Equipment

Song Xiao, Haoran Xia, Zhanyuan Li, Yifan Wang, Ju Tang, Xiaoxing Zhang and Yi Li

High Voltage, 2025
DOI: 10.1049/hve2.70018

High-Throughput Compatibility Screening of Materials for SF6-Alternative Insulation

Wenqiang Gao, Luisa F. Posada, Vahid Shiravand, Shubhashish Shubhashish, Capri Price, Radislav A. Potyrailo, Karim Younsi, Shiyao Shan, Ibrahima Ndiaye, Jierui Zhou, Andres Laso, Nenad Uzelac, Wesley Zhong, Steven L. Suib and Yang Cao

Environ. Sci. Technol., 2024
DOI: 10.1021/acs.est.4c03190

Ab Initio Investigations of Optoelectronic and Transport Behavior of Mn and Eu‐Doped ZnxAxSiGeN4 Using GGA + U Functional: A Study for Optoelectronic Devices

Muhammad Irfan, M. M. Moharam, Ebraheem Abdu Musad Saleh, Ahmad M. Saeedi, Gideon F. B. Solre, Waseem Abbas, Adel A. El-Zahhar, Gamil A. A. M. Al-Hazmi, Sayed M. Eldin and Sana Ullah Asif

J Inorg Organomet Polym, 2024, 34, 3384
DOI: 10.1007/s10904-023-02925-0