Phase Stability, Elastic Modulus and Elastic Anisotropy of X Doped (X = Zn, Zr and Ag) Al₃Li: Insight from First-Principles Calculations by Jinzhong Tian, Yuhong Zhao, Shengjie Ma, Hua Hou

Subjects: “…first-principles…”
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Reversible hydrogen storage in Y2C MXene under the influence of functional groups (F, Cl, OH) by Thanasee Thanasarnsurapong, Suchanuch Sringamprom, Weekit Sirisaksoontorn, Sirichok Jungthawan, Thanayut Kaewmaraya, Adisak Boonchun

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Logos and Logoi in Plotinus. Their nature and Function by Brisson, Luc

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First-Principles View on Photoelectrochemistry: Water-Splitting as Case Study by Anders Hellman, Baochang Wang

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First-principles calculations on dislocations in MgO by Shin Kiyohara, Tomohito Tsuru, Yu Kumagai

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Evolution, the ‘Mechanism’ of Big History: The Grande Synthesis by John S. Torday

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Essential Electronic Properties of Stage-1 Li/Li⁺-Graphite-Intercalation Compounds for Different Concentrations by Wei-Bang Li, Shih-Yang Lin, Ming-Fa Lin, Kuang-I Lin

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First principles determination of some static and dynamic properties of the liquid 3d transition metals near melting by B.G. del Rio, C. Pascual, O. Rodriguez, L.E. González, D.J. González

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Study on Corrosion and Wear Behavior Mechanism of Reactor Material in Metastannic Acid Synthesis by Wengao Zhang, He Wei, Ruichun Su, Xiwen Yang, Zulai Li, Quan Shan, Fei Zhang

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Electronic and geometric stability of double titanium-doped silicon clusters by Bingwen Zhang, Jun Wang, Ziyang Hu, Aifeng Ning

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Influence of carbon on hydrogen retention in molybdenum for nuclear material application: A first-principles investigation by Yue-Lin Liu, Lu Wang, Kun Jie Yang, Peng Shao

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Intrinsic properties and dopability effects on the thermoelectric performance of binary Sn chalcogenides from first principles by Ferdaushi Alam Bipasha, Lídia C. Gomes, Jiaxing Qu, Elif Ertekin, Elif Ertekin

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Research and Application of Terahertz Response Mechanism of Few-Layer Borophene by Zhixun Zhang, Mingyang Yang, Yibo Zhang, Ming Zhou

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Defects and dopants in zinc-blende aluminum arsenide: a first-principles study by Jiangming Cao, Menglin Huang, Dingrong Liu, Zenghua Cai, Yu-Ning Wu, Xiang Ye, Shiyou Chen

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How Do Substrates Affect the Friction on Graphene at the Nanoscale? by Haochen Feng, Ziwen Cheng, Dongxu Long, Tingting Yang, Zhibin Lu, Qichang He

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Effect of B on Segregation Behavior of Mo at γ-Fe ∑9 and ∑11 Grain Boundaries by Xin YAN, Yi ZHANG, Jing YANG, Jin CHEN, Peide HAN

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Strain-Induced Structural Phase Transitions in Epitaxial (001) BiCoO₃ Films: A First-Principles Study by Hao Tian, Shuqi Cui, Long Fu, Hongwei Zhang, Chenggang Li, Yingqi Cui, Aijie Mao

Subjects: “…first-principles study…”
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Superconducting TaH5 at high pressure by Hefei Li, Xue Li, Hui Wang, Guangtao Liu, Yinwei Li, Hanyu Liu

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Pseudo-proper two-dimensional electron gas formation by Daniel Bennett, Pablo Aguado-Puente, Emilio Artacho, Nicholas C Bristowe

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Study of the photovoltaic properties of Cs and Cl co-doped FAPbI3 based on first principles by Shangfen Huang, Haixia Li, Jun Liu, Jun Tao

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