Emergent B2 chemical orderings in the AlTiVNb and AlTiCrMo refractory high-entropy superalloys studied via first-principles theory and atomistic modelling by Christopher D Woodgate, Hubert J Naguszewski, David Redka, Ján Minár, David Quigley, Julie B Staunton

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Research progress on activity regulation strategy of catalysts for hydrogenation saturation of polycyclic aromatic hydrocarbons by Jieying JING, Tao TIAN, Yu ZHANG, Wenying LI

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Vacancy Formation and Clustering Behavior in <i>δ</i>-MoN: A Systematic Density Functional Theory Study by Jing Yu, Keda Wang

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First-Principles Study on the Migration and Release Properties of Xe on the Surface of Uranium Mononitride by Tianhao Rui, Yulin Lan, Zhuangzhuang Ma, Linyuan Lu, Yunhao Wang, Yang Yu, Mingxuan Deng, Tianxing Lan, Zhekang Zhao, Junjie Wang, Congyi Li, Haibin Zhang

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Computational insights into the electronic, chemical, and thermodynamic properties of borazine and its derivatives by S. Haque, M.A. Rahman, M.A.M. Islam, A. Hossain

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Electronic structure and defect states in bismuth and antimony sulphides identified by energy-resolved electrochemical impedance spectroscopy by Daria Miliaieva, Vojtech Nadazdy, Mykhailo Koltsov, Cibrán López, Hanieh Saeeyekta, Jaroslav Kuliček, Claudio Cazorla, Edgardo Saucedo, Raitis Grzibovskis, Aivars Vembris, Malle Krunks, Bohuslav Rezek, Nicolae Spalatu

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Theoretical Insights into the Chemical Bonding, Electronic Structure, and Spectroscopic Properties of the Lanarkite Pb₂SO₅ Structure by Guilherme S. L. Fabris, Mateus M. Ferrer, Claudio R. R. Almeida, Carlos A. Paskocimas, Julio R. Sambrano, Felipe A. La Porta

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Understanding the transport behaviour of PbSe: A combined experimental and computational study by Isha Sihmar, Abhishek Pandey, Vinod Kumar Solet, Neeru Chaudhary, Navdeep Goyal, Sudhir K. Pandey

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Morphological and Electronic Characteristics of Nanoalumina Alone and in High-Temperature (Fumed) and Low-Temperature (Mechanical) Mixtures with Nanosilica by Ya. V. Zaulychnyy, V. Ya. Ilkiv, V. I. Zarko, M. V. Karpetz, M. V. Pereginiak, S. S. Petrovska, V. M. Gun'ko

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Influence of Content and Type of Lanthanide on the Structure of Ln₂O₃-Covered Carbon Nanoflakes: The EPR and XPS Study by Serguei V. Savilov, Evgeniya V. Suslova, Alexander N. Ulyanov, Konstantin I. Maslakov, Sergey V. Maximov, Denis A. Shashurin, Georgy A. Chelkov

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An <i>Ab Initio</i> Electronic Structure Investigation of the Ground and Excited States of ScH⁺, YH⁺, and LaH⁺ by Isuru R. Ariyarathna

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Recent advance in Mn-based Li-rich cathode materials: Oxygen release mechanism and its solution strategies based on electronic structure perspective, spanning from commercial liqui... by Ning Wang, Jiaxuan Yin, Haoran Li, Tiancheng Wang, Shengrui Cui, Wenchao Yan, Wei Liu, Yongcheng Jin

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Weyl Fermion Manipulation Through Magnetic Transitions in the Ferromagnetic Non‐Centrosymmetric Weyl Semimetal PrAlSi by Kaipu Wang, Wujun Shi, Weizheng Cao, Xiaotian Yang, Zhengyang Lv, Cheng Peng, Cheng Chen, Defa Liu, Haifeng Yang, Lexian Yang, Meng Lyu, Peijie Sun, Enke Liu, Mao Ye, Yulin Chen, Yan Sun, Yanpeng Qi, Zhongkai Liu

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2D robust intrinsic ferromagnetic half-metals Cr2XP with high Curie temperature by Xiao-Ping Wei, Jiao-Yang Zhang, Hao-Kai Sun, Jiang-Liu Meng, Ya-Ling Zhang, Xiaoma Tao

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The Air Stability of Sodium Layered Oxide NaTMO₂ (100) Surface Investigated via DFT Calculations by Hui Li, Qing Xue, Shengyi Li, Xuechun Wang, Yijie Hou, Chang Sun, Cun Wang, Guozheng Sheng, Peng Sheng, Huitao Bai, Li Xu, Yumin Qian

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Electronic Structures of Molecular Beam Epitaxially Grown SnSe₂ Thin Films on <inline-formula><math display="inline"><semantics><mrow><msqrt><mn mathvariant="bold">3</mn... by Zhujuan Li, Qichao Tian, Kaili Wang, Yuyang Mu, Zhenjie Fan, Xiaodong Qiu, Qinghao Meng, Can Wang, Yi Zhang

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AB INITIO MODELING AND NANOSTRUCTURING OF TIC SURFACE BY LASER RADIATION by V. V. Ilyasov, D. K. Pham

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Beyond Empirical Trends: Density Functional Theory-Based Nuclear Magnetic Resonance Analysis of Mono-Hydroxyflavone Derivatives by Feng Wang, Vladislav Vasilyev

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Graph2Mat: universal graph to matrix conversion for electron density prediction by Pol Febrer, Peter Bjørn Jørgensen, Miguel Pruneda, Alberto García, Pablo Ordejón, Arghya Bhowmik

Subjects: “…electronic structure…”
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A first-principles study on the improved formaldehyde gas-sensing performance of Ni-doped ZnSnO3 by Jianzu Shen, Yuting Yang, Shuying Wu, Zhaoman Zhu, Kun Zha

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