MoS₂ BAND GAP MODIFICATION UPON REPLACEMENT OF SULFUR ATOMS BY TELLURIUM ONES by A. V. Krivosheeva, V. L. Shaposhnikov, V. E. Borisenko

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ELECTRONIC STRUCTURE OF LAYERED COMPOUNDS WHICH CONSISTS OF TWO- AND TRICOORDINATED CARBON ATOMS by T.E. Belenkova, V.M. Chernov

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A DFT Study on Electronic and Structural Properties of Graphene Nanoribbons by I.K. Petrushenko

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Electronic Structure of Vanadium-Doped TiO2 of Both Anatase and Rutile Based on Density Functional Theory (DFT) Approach by Hari Sutrisno

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Te Vacancy‐Driven Anomalous Transport in ZrTe5 and HfTe5 by Elizabeth A. Peterson, Christopher Lane, Jian‐Xin Zhu

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New Two-Dimensional Materials Obtained by Functionalization of Boron Graphdiyne Layers with Nickel by Estefanía Germán, María J. López, Julio A. Alonso

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Machine learning discovery of the dielectric properties of strontium-containing condensed matter by Dongyang Huang, Jiaxing Fu, Chenghao Yu

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Electronic Structure and Optical Properties of GaAs Doped with Rare-Earth Elements (Sc, Y, La, Ce, and Pr) by Yongrong Deng, Chunhong Zhang, Xinmao Qin, Wanjun Yan

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Mathematical Simulation of Graphene With Modified c-c Bond Length and Transfer Energy by P.A. Alvi, S.Z. Hashmi, S. Dalela, F. Rahman

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Comprehensive review on single-atom catalysts in electrochemical hydrogen-evolution reaction: computational modelling and experimental investigation by Fares Chabira, Sajjad Ali, Abbas Khan, Muhammad Humayun, Mohamed Bououdina

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First-principles Calculation and Analysis of Piezoelectric Properties of Sn-doped Barium Titanate Ceramics by WANG Wanru, LI Caixia, MA Xiaoxuan, LI Chenglong, JI Nan, LI Tianqi

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First-Principles Calculations of the Effect of Ta Content on the Properties of UNbMoHfTa High-Entropy Alloys by Yue Lin, Tao Wang, Jintao Wang, Wanxiao Guo, Weiyi Li, Yuheng Li, Hongbo Qiu

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Superconductivity in Ternary Mg4Pd7As6 by Hanna Świątek, Sylwia Gutowska, Michał J. Winiarski, Bartlomiej Wiendlocha, Tomasz Klimczuk

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The Influence of Light Rare-Earth Substitution on Electronic and Magnetic Properties of CoFe₂O₄ Nanoparticles by Rareș Bortnic, Adam Szatmari, Tiberiu Dragoiu, Radu George Hategan, Roman Atanasov, Lucian Barbu-Tudoran, Coriolan Tiusan, Raluca Lucacel-Ciceo, Roxana Dudric, Romulus Tetean

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Density functional theory study on the relationship between electronic structure and flotation performance of xanthogen formates by CAO Fei, SUN Chuan-yao, WANG Hua-jun, CHEN Fei-wu

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eminus — Pythonic electronic structure theory by Wanja Timm Schulze, Sebastian Schwalbe, Kai Trepte, Stefanie Gräfe

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THE EXPLANATION OF METALLIC NATURE OF BBi(110) SURFACE by Sadık Bağcı

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A review of chalcogenide-based perovskites as the next novel materials: Solar cell and optoelectronic applications, catalysis and future perspectives by George G. Njema, Joshua K. Kibet

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[Palladium-decabismuth(4+)]-tetrakis(tetrachloridoaluminate) Cluster Compound, [Pd@Bi₁₀][AlCl₄]₄: Synthesis, Crystal Structure, and Electronic Stru... by S. M. Gayomi K. Samarakoon, Sviatoslav Baranets

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Electronic structure and adsorption stability of ferrocene on Au (111) and Ag (111) surfaces by Shuhao Li, Chunqing Li, Feng Wang

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