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Chemical Physics

IF2.4
Papers131
Citations
Journal Papers 131
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Favourable bandgap energies of two-dimensional MgAl2X4 (X = S/Se/Te) semiconductors for solar water splitting: A first-principles investigation
deleteChemical Physics
IF2.4
delete2026-04-01
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PREAI
deleteHoa, Le T.; Phan, Cam-Tu D.; Pham-Van, Hai; Anh, Ta Minh Tuan; Thuy, Ung Thi Dieu; Phuc, Huynh V.; Hoi, Bui D.; Hiep, Nguyen T.
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Beyond conventional DFT: AIMD and phonon stability, carrier physics, photocatalysis, and photovoltaic device modeling of lead-free double perovskites X2MgZnBr6 (X = Rb, Cs)
deleteChemical Physics
IF2.4
delete2026-04-01
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deleteNoshad, Wajeeha; Khan, Asif Nawaz; Khan, Naimat Ullah; Gul, Sabba; Khan, Zahid; Javed, Hira; Noubigh, Adel
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Computational explorations of Lead-free double perovskite Na2ScCuX6 (X = F, I) compounds for optoelectronics applications
deleteChemical Physics
IF2.4
delete2026-04-01
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deleteHussain, Asghar; Shahzad, Muhammad Khuram; Sagir, Muhammad; Khalil, Adnan; Tahir, Muhammad Bilal
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The nuclear quadrupole moment of barium from the molecular method
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IF2.4
delete2026-04-01
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deleteHaiduke, Roberto Luiz Andrade
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Extension of the atomic mean displacement melting model: Calculation of melting temperatures for transition metal carbides, nitrides and other compounds
deleteChemical Physics
IF2.4
delete2026-04-01
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deleteQuan, Xiao-Tian; Zeng, Wei; Liu, Zheng-Tang; Li, Wen-Guang
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Cobalt doped NiO/MWCNT hybrid micro flowers for supercapacitor applications
deleteChemical Physics
IF2.4
delete2026-04-01
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deletePurushothaman, K. K.; Sethuraman, B.; Karthikeyan, K.; Samuel, A. John; Moorthy, Sasikumar; Jeyalakshmi, K.
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First-principles study of the dynamical, mechanical, optoelectronic, and thermoelectric properties of Sc2BaX4 (X = S, Se) chalcogenides for sustainable energy applications
deleteChemical Physics
IF2.4
delete2026-04-01
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deleteAli, Ahmad; Ahmad, Shayan; Hashir, Muhammad; Karouchi, Mohamed; Khan, Asif Nawaz; Shakir, Imran
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Spectral-topological predictors of surface reactivity in palladium and Group-10 metals
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IF2.4
delete2026-04-01
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deletede Mello, Cesar A.
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Designing flexible and stable lead-free A2LiNaI6 (A = Ca, Sr) double perovskites for high performance solar cells and solar-driven water splitting
deleteChemical Physics
IF2.4
delete2026-04-01
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deleteJaved, Hira; Khan, Asif Nawaz; Khan, Naimat Ullah; Shah, Hidayat Ullah; Yousaf, Sumbal; Noshad, Wajeeha; Noubigh, Adel
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β-Silicon germanane nanosheets as potential sensors for greenhouse gases hexafluoroethane and nitrogen trifluoride based on first-principles study
deleteChemical Physics
IF2.4
delete2026-03-01
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deleteJyothi, M. S.; Nagarajan, V.; Bhuvaneswari, R.; Chandiramouli, R.
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Microscopic mechanisms of thermal conductivity enhancement in Fe-H2O nanofluids: the role of nanoparticle shape and interfacial layer structure
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IF2.4
delete2026-03-01
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deleteZhao, Junjun; Qing, Shan; Li, Chenghang; He, Guili; Zhang, Jing
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BN substrate induced transition from Schottky to ohmic contact in WSeTe/ NbSe2 heterojunction
deleteChemical Physics
IF2.4
delete2026-03-01
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deleteChen, Wenjie; Lu, Peisong; Li, Songyang; Li, Xu; Chen, Jingjun; Zhang, Yumeng; Bian, Baoan
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Design, mechanism and theoretical properties of energetic materials based on tetraasterane
deleteChemical Physics
IF2.4
delete2026-03-01
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deleteCao, Cai; Yan, Yumin; Zhao, Jiaxiang; Lan, Guanchao; Feng, Shangbiao; Li, Yunlu; Wang, Jianlong
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Corrosion inhibition effects of 3-Methyl-1,2-cyclopentanedione and 2,6-Dimethoxyphenol on Aluminium surface in Aluminium-air batteries
deleteChemical Physics
IF2.4
delete2026-03-01
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deleteSidik, Mohamad Sabri Mohamad; Abu Bakar, Muhamad Husaini; Amri, Nurulhuda; Noor, Ahamad Zaki Mohamed; Allal, Hamza
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First-principles calculations of magnetic mechanism of sodium-doped β-Ga2O3 with point defects
deleteChemical Physics
IF2.4
delete2026-03-01
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deleteBai, Xuefei; Hou, Qingyu; Li, Wencai
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Synergistic electronic modulation and morphological engineering of CoFe-MOF via Ni/Mo co-doping for efficient alkaline hydrogen evolution
deleteChemical Physics
IF2.4
delete2026-03-01
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deleteZhao, Songze; Lv, Ying; Liu, Xinqi; Xiao, Meixia; Lei, Shubin
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Molecular insights into acetonitrile-water separation by liquid-liquid extraction using water-choline chloride deep eutectic solvent
deleteChemical Physics
IF2.4
delete2026-03-01
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deleteFarahi, Safie; Mortaheb, Hamid Reza; Heydar, Kourosh Tabar
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Theoretical insights of structural, optoelectronic and photovoltaic properties of the type-1111 fluoride pnictides BaFZnPn (Pn = P, As, Sb and Bi)
deleteChemical Physics
IF2.4
delete2026-03-01
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deleteNaz, Shabana; Ali, Zahid; Ali, Mazhar; Mehmood, Shahid
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Emerging optoelectronic chalcogenides CdCu2GeX4 (X = S, se): A first-principles study of electronic, optical, and thermal properties
deleteChemical Physics
IF2.4
delete2026-03-01
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deleteAzzouz-Rached, Ahmed; Ullah, Amir; Alshehri, Salma; Tirth, Vineet; Algahtani, Ali; Qissi, Saleha; Aljuaid, Wafa S.; Al-Ammar, Essam A.; Rahman, Nasir; Husain, Mudasser
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Elucidation of the pressure-induced phase transitions in L-ascorbic acid crystal through synchrotron XRD and Raman studies combined with first-principles calculations
deleteChemical Physics
IF2.4
delete2026-02-01
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deleteRibeiro, Leandro S.; Cordeiro, Adrya J. P.; Neto, Narcizo M. Souza; Silva Filho, Jose G.; Saraiva, Gilberto D.; dos Santos, Adenilson O.; Freire, Paulo T. C.; Moreira, Sanclayton G. C.; de Sousa, Francisco F.
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