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Chemical Physics

IF2.4
Papers163
Citations
Journal Papers 163
Publication Date
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Analysis of hydrogen adsorption characteristics and micro-mechanisms of surface sputtered Pt of Zr(V0.75Fe0.25)2: A DFT and experimental approach for neutral beam injection (NBI) applications
deleteChemical Physics
IF2.4
delete2026-10-01
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PREAI
deleteWang, Yu-Qing; Zeng, Ze-Hui; Zhu, Yang; Xie, Yuan-Lai; Wang, Xu-Di; Xi, Zhen-Hua; Zhang, Hu-Zhong; Liang, Jin-Xia
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A dissipative qubit-optical cavity quantum system: Effects of the temperature and coupling strengths
deleteChemical Physics
IF2.4
delete2026-10-01
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PREAI
deleteBarhoumi, Mohamed; Bassoli, Riccardo; Fitzek, Frank H. P.
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Machine learning prediction of electron Iso-density surface areas from molecular descriptors
deleteChemical Physics
IF2.4
delete2026-10-01
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deleteHo, Thi H.; Tong, Hien Duy; Trinh, Thuat T.
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Tunable wide-band gap double perovskites Cs2NaMX6 for UV photodetection: A first-principles study
deleteChemical Physics
IF2.4
delete2026-10-01
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PREAI
deleteChen, Ying; Liu, Chang; Hu, Mengxue; Zeng, Hui; Li, Qingfang; Su, Jing
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Relativistic first-principles study of the impact of native defects on the electronic and optical properties of monolayer MoS2
deleteChemical Physics
IF2.4
delete2026-10-01
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PREAI
deleteKaranth, Niranjan R.; Panakkeel, Apna; Aithal, Ganesh S.; Raviprakash, Y.; Mishra, Vikash
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First principle study of structural, electronic, mechnical, optical, and thermoelectric properties of Ca2ZrXO6 (X = Re, Nb, Mo) for optoelectronic application
deleteChemical Physics
IF2.4
delete2026-10-01
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PREAI
deleteBatool, Maryam; Ge, Zhen-hua; Ismail, Khawar; Montaha, Affane; Benatmtane, Saadiya
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Citric acid induced nano-dispersion of lanthanum hydroxide onto aerogel and its enhanced phosphate removal
deleteChemical Physics
IF2.4
delete2026-10-01
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PREAI
deleteZhao, Zhuo; Li, Qingxin; Zhou, Manyu; Zhang, Wanning; Luan, Ya-nan; Zhang, Feng; Liu, Changqing; Yin, Yue
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Quantum geometry in energy materials: From Berry curvature to quantum batteries
deleteChemical Physics
IF2.4
delete2026-10-01
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PREAI
deleteBoretti, Alberto
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Bulk and thin film surfaces of K2MnCl6: Exploring the effect of surface states using the DFT plus Ueff investigations
deleteChemical Physics
IF2.4
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PREAI
deleteMuhammad, Iltaf; Mushtaq, Muhammad; Ali, Zulfiqar; Abdelmohsen, Shaimaa A. M.; Alanazi, Meznah M.; Khater, Dima; Mousa, Ahmad A.; Alawaideh, Yazen M.
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Strain effects on thermodynamic stability and hydrogen diffusion in (K/Na)XH3 (X = Fe, Ru, Tc) perovskite hydrides: A DFT study
deleteChemical Physics
IF2.4
delete2026-10-01
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PREAI
deleteRazouk, Achraf; Adarmouch, Mohamed; EL Kassaoui, Majid; Balli, Mohamed; Mounkachi, Omar
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Study on the ability of MIL-101(Cr)-NH2 composite membranes to remove naproxen from aqueous solutions: a molecular dynamics simulation
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IF2.4
delete2026-10-01
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PREAI
deleteMohmmad, Areej; Mosavian, Mohammad Taghi Hamed; Moosavi, Fatemeh
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Universal exponential scaling of isotope-dependent quantum tunneling splittings
deleteChemical Physics
IF2.4
delete2026-10-01
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PREAI
deletePathak, Krishna Kingkar
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First-principles investigation of the structural, ferroelectric, electronic, and optical properties of bulk LiNbO3 using ultrasoft pseudopotentials and the PBESOL functional
deleteChemical Physics
IF2.4
delete2026-10-01
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PREAI
deleteHbab, Abdellah; Amounas, Said; Lamine, Lahcen Ait; Lmouchter, Mohamed; El-Moudny, Soukaina; Chaib, Hassan
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First-principles investigation of structural, electronic, optical, and photocatalytic properties of A2SeBr6 (A=K, Rb, Cs) double perovskites for hydrogen production
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IF2.4
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PREAI
deleteSiah, Houda; Sabri, Meryem; Chelh, Aya; Ez-Zahraouy, Hamid
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First-principles study of structural, mechanical and optoelectronic properties of lead-free halide double perovskites Cs2AgIrX6 (X = Cl, Br, I).
deleteChemical Physics
IF2.4
delete2026-09-01
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PREAI
deleteCui, Jinxue; Zhou, Hao; Zhang, Kexin; You, Xinxin; Gui, Zesheng; Li, Chunzhi; Ma, Xinjun; Li, Peifang; Meng, Yangqi; Li, Xijun; Ou, Tianji
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Multiscale investigation of X2ReGaO6 (X = Na, K) oxide double perovskites: phonon stability, AIMD, and device performance
deleteChemical Physics
IF2.4
delete2026-09-01
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PREAI
deleteKhan, Asif Nawaz; Khan, Naimat Ullah; Noubigh, Adel; Khan, Arshad; Kaleem, Muhammad; Khan, Rehan Ali; Ul Haq, Tanveer
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A study of the structure and performance enhancement of Mg-Nb co-doped LiFePO4 based on first principles
deleteChemical Physics
IF2.4
delete2026-09-01
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PREAI
deleteNiu, Xinlong; Wang, Fazhan; Zhao, Xinyang; Wu, Yingqi; Zhao, Yumeng Cai Jiaxing; Ding, Li; Zhang, Zhihao
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Effect of hydrostatic pressure on Sb2S3-A first-principles investigation
deleteChemical Physics
IF2.4
delete2026-09-01
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PREAI
deleteBasha, M. I. Afzal; Meher, S. R.
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Thermal conductivity trends across cadmium sulfide nanoparticle sizes - from colloidal nanocrystals down to magic-sized clusters
deleteChemical Physics
IF2.4
delete2026-09-01
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PREAI
deleteRana, Ashish; Sun, Ming-Hsien; Wang, Zhongyong; Rajan, Vishwa Krishna; Yao, Jiali; Kang, Wonmo; Wang, Liping; Wang, Robert Y.
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The electronic, mechanical strength, dielectric and optical properties of lead free K2ScCuX6 (X = Cl, F) perovskites materials by first principles calculations
deleteChemical Physics
IF2.4
delete2026-09-01
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PREAI
deleteHussain, Asghar; Shahzad, Muhammad Khuram; Munir, Tania; Khalil, Adnan; Ashraf, G. A.; Asiri, Abdullah M.
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