Lattice Dynamics of Ni_3-xCo_xB₂O₆ Solid Solutions by Svetlana N. Sofronova, Maksim S. Pavlovskii, Svetlana N. Krylova, Alexander N. Vtyurin, Alexander S. Krylov

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Influence of Nb Content on Structure and Functional Properties of Novel Multicomponent Nb–Ni–Ti–Zr–Co Alloy for Hydrogen Separation Membrane Application by Egor B. Kashkarov, Leonid A. Svyatkin, Kirill S. Gusev, Sergey S. Ognev, Maksim Koptsev, Daria V. Terenteva, Tatyana L. Murashkina, Andrey M. Lider

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Mechanical and Electronic Properties of Fe(II) Doped Calcite: Ab Initio Calculations by Zhangci Wu, Xiao Zhi, Fujie Jia, Jiayuan Ye, Neng Li

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Isotope‐Enriched Cubic Boron Arsenide with Ultrahigh Thermal Conductivity by Jaehoon Kim, Dongwook Lee, Huan Wu, Joon Sang Kang

Subjects: “…ab‐initio calculation…”
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Deep‐Learning‐Based Prediction of the Tetragonal → Cubic Transition in Davemaoite by Fulun Wu, Yang Sun, Tianqi Wan, Shunqing Wu, Renata M. Wentzcovitch

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Theoretical Study of Pentacoordinated Lanthanide Single-Ion Magnets via Ab Initio Electronic Structure Calculation by Yu-Xi Wang, Yu-Fei Wang, Bing Yin

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Materials design workflow for extreme environments via computational method: Transition metal-doped (Hf0.5Ta0.5)C by Junyoung Choi, Hyokyeong Kim, Inseong Bae, Hayoung Son, Jiwoong Kim

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Nuclear radii from first principles by Takayuki Miyagi

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Investigating the Characteristics of Fe3-xZnxO4 Nanoparticles: An Experimental and Theoretical Approach by Zahra Mosleh, Shiva Moorchegani, Parviz Kameli

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Quantum-chemical study of C-H•••O interactions between HTcO₄ and aromatic amino acids by Bigović Miljan, Veljković Ivana S., Petrović Jelena, Veljković Dušan Ž.

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The energetics and kinetics of H in δ-TiH2: Ab initio study by Tao Wang, Jie Li, Pan Dong, Qi Zhu, Jiao Jiao Zhou, Y.W. You, Xiang-Shan Kong

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Dielectric Response of Yttria–Zirconia Ordered Solids Within Density-Functional Theory in the Random-Phase Approximation by A. G. Marinopoulos

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Density Functional Modelling of Elastic Properties of Elemental Semiconductors by M. Verma, B.K. Sharma, G. Misra, P. Tripathi

Subjects: “…Ab Initio Calculations…”
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Autonomous search for half-metallic materials with B2 structure by Yuma Iwasaki, Ryo Toyama, Takahiro Yamazaki, Yasuhiko Igarashi, Masato Kotsugi, Yuya Sakuraba

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Properties of Zr – 12.5 % Nb and Zr – 25 % Nb Alloys with hcp and bcc Lattices: ab-initio Modeling by V.O. Kharchenko, D.O. Kharchenko, A.V. Dvornichenko

Subjects: “…Ab-initio calculations…”
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Autonomous search for materials with high Curie temperature using ab initio calculations and machine learning by Yuma Iwasaki

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Quantifying Magnetic Anisotropy of Series of Five‐Coordinate CoII Ions: Experimental and Theoretical Insights by Vijaya Thangaraj, Daniele Sartini, Dipanti Borah, Deepanshu Chauhan, Vasudha Sharma, Lorenzo Sorace, Gopalan Rajaraman, Mauro Perfetti, Maheswaran Shanmugam

Subjects: “…ab initio calculations…”
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Conductivity Change of Silicon Structures in the Atmosphere of Nitric Oxide: Ab initio Calculations by F.A.В Ptashchenko

Subjects: “…Ab initio calculations…”
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THE EXPLANATION OF METALLIC NATURE OF BBi(110) SURFACE by Sadık Bağcı

Subjects: “…ab initio calculations…”
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Thermodynamic assessment of the Fe-Nb-Si system by Jiang Y., Li F., Li S.-R., Xu K., Chen L.-L., Deng X.-Z., Huang Y.-Y., Chang K.

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