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Highly accurate numerical solutions of the Dirac two-center Coulomb problem: Application to the fundamental and excited states of light and heavy diatomic ions
作者O. Chuluunbaatar; A.A. Gusev; B.B. Joulakian; G. Chuluunbaatar; B. Batgerel; J. Buša
作者单位Joint Institute for Nuclear Research, Dubna, Moscow Region, 141980, Russia; Institute of Mathematics and Digital Technology, Mongolian Academy of Sciences, Ulaanbaatar, 13330, Mongolia; School of Applied Sciences, Mongolian University of Science and Technology, Ulaanbaatar, 14191, Mongolia; Dubna State University, Dubna, Moscow region, 141980, Russia; Université de Lorraine, LPCT (UMR CNRS 7019), 1 bld Arago, bat. ICPM 57078 Metz Cedex 3, France; Peoples’ Friendship University of Russia (RUDN University), Moscow, 117198, Russia; University of Mongolian Academy of Sciences, Ulaanbaatar, 13330, Mongolia; Alikhanyan National Science Laboratory, Yerevan, 0036, Armenia
Dopant-driven electronic reconstruction of Na2CS3 cathode for room-temperature sodium-sulfur batteries
作者Ankita Pandey; Priyanshu Srivastava; Abhishek Kumar Gupta
作者单位Nano-Ionics & Energy Storage Materials & Devices Lab, Department of Physics, School of Basic and Applied Sciences, Harcourt Butler Technical University, Kanpur, UP 208002, India
Domain-aware joint learning strategy for melting point prediction of high-entropy carbides under extreme data scarcity
作者Bin Pan; Yunhui Zhang; Kang Xu; Xiaorong Wang
作者单位College of Science, Liaoning Petrochemical University, Fushun, Liaoning 113001, China; College of Artificial Intelligence and Software, Liaoning Petrochemical University, Fushun, Liaoning 113001, China; School of New Energy and Advanced Materials, Liaoning Petrochemical University, Fushun, Liaoning 113001, China
Sequential hydrogen adsorption and Ti-H₂ orbital hybridization on Ti-decorated C₆₀ fullerene: a spin-polarized DFT study
作者Khayitmurod I. Jabborov; Baltokhodja E. Umirzakov; Ishmumin D. Yadgarov
作者单位Tashkent State Technical University named after I.A. Karimov, Tashkent 100095, Uzbekistan; Tashkent International University of Education, 100207 Tashkent, Uzbekistan; Institute of Ion-plasma and Laser Technologies of Uzbekistan Academy of Sciences, Tashkent 100125, Uzbekistan
Charge, bonding, magnetic and optical properties of the B7Ca2 cluster: An alkaline-earth dimer stabilized by a single boron ring
作者Muntadar A.H. Al-Yassiri; Alvaro Muñoz-Castro; Peter L. Rodríguez-Kessler
作者单位University of Baghdad, College of Science, Department of Chemistry, Al-Jadirya, Baghdad, Iraq; Facultad de Ingeniería, Universidad San Sebastián, Bellavista 7, Santiago, 8420524, Chile; Centro de Investigaciones en Óptica A.C., Loma del Bosque 115, Lomas del Campestre, Leon, 37150, Guanajuato, Mexico
Tuning the electronic properties of boron nitride nanotubes through carbon-, oxygen-, and vacancy-induced defects
作者Thiago F. de Oliveira; Puspitapallab Chaudhuri; H.O. Frota; Angsula Ghosh
作者单位Department of Materials Physics, Federal University of Amazonas, Av. Rodrigo Octavio 3000-Japiim, 69077-000 Manaus, AM, Brazil
Molecular dynamics simulations on the selective capture of SO2, CO2, and H2S by a protic ionic liquid
作者Jinchuan Li; Xiaopeng Wang; Hua Er; Hossein Haghani; Teerawat Sema
作者单位School of Chemistry and Chemical Engineering, North Minzu University, Yinchuan 750021, Ningxia, China; Key Laboratory of Chemical Engineering and Technology, State Ethnic Affairs Commission, Yinchuan 750021, Ningxia, China; Chemical Engineering Department, Lamerd Higher Education Center, Shiraz University of Technology, Shiraz 71555-313, Iran; Department of Chemical Technology, Faculty of Science, Chulalongkorn University, Pathum Wan, Bangkok 10330, Thailand
First-principles calculations of photocatalytic water splitting on two-dimensional Janus ZrSSe/GaP heterojunction
作者Kefeng Yang; Xing Wei; Peijie Cheng; Yan Zhang; Jian Liu; Ye Tian; Yajie Guo; Mingrui Sun; Yating Wang; Li Duan
作者单位School of Materials Science and Engineering, Chang'an University, Xi'an 710064, China; School of Physics, Shandong University, Jinan 250100, China; Institute of Physics, Chinese Academy of Sciences, Beijing 100190, China
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