Nb3SiT6 (T = S, Se, and Te) monolayers with the highly efficient catalytic performance for lithium–sulfur batteries: Insights from a first-principles study von Du, Jiguang, Jiang, Gang

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B2O and B4N monolayers supported single-metal atom as highly efficient bifunctional electrocatalyst for OER and ORR von Gao, Feng, Wei, Yuhua, Du, Jiguang, Jiang, Gang

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Hydrogen storage capability of cagelike Li3B12 clusters von Du, Jiguang, Sun, Xiyuan, Jiang, Gang

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Atomistic investigation on effect of Ca doping ratio on mechanical behaviors of nanocrystalline Mg-Ca alloys von Gao, Feng, Yang, Qi, Du, Jiguang, Jiang, Gang

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Structural, magnetic, mechanical, thermodynamic, and electronic properties of PuAlO3: A first-principles study von Li, Xianqiong, Xie, Xingyu, Shi, Mingyang, Jiang, Gang, Du, Jiguang

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Stability, electronic and magnetic properties of small M-doped rhodium clusters von Zhao, Liang, Du, Jiguang, Jiang, Gang

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First-principle study on monolayer and bilayer SnP3 sheets as the potential sensors for NO2, NO, and NH3 detection von Du, Jiguang, Jiang, Gang

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An aromatic Ca2B8 complex for reversible hydrogen storage von Du, Jiguang, Jiang, Gang

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Exploring the Interaction Natures in Plutonyl (VI) Complexes with Topological Analyses of Electron Density von Du, Jiguang, Sun, Xiyuan, Jiang, Gang

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Geometric Transition and Electronic Properties of Titanium-Doped Aluminum Clusters: AlnTi (n = 2―24) von YAWEN HUA, YILIANG LIU, GANG JIANG, JIGUANG DU, JUN CHEN

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A Theoretical Study on Small Iridium Clusters: Structural Evolution, Electronic and Magnetic Properties, and Reactivity Predictors von Du, Jiguang, Sun, Xiyuan, Chen, Jun, Jiang, Gang

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The strong interaction of actinyl ions with fullerenol driven by multiple hydrogen bonds von Du, Jiguang, Jiang, Gang

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The binding of CO molecule with small Wn(n = 2−9) clusters: a DFT investigation von Sun, Xiyuan, Du, Jiguang

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A Systematic Theoretical Study of UC6: Structure, Bonding Nature, and Spectroscopy von Du, Jiguang, Jiang, Gang

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First-principle study on monolayer and bilayer SnP 3 sheets as the potential sensors for NO 2 , NO, and NH 3 detection von Du, Jiguang, Jiang, Gang

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Adsorption of actinide ion complexes on C60O: An all-electron ZORA-DFT-D3 study von Du, Jiguang, Jiang, Gang

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Adsorption of 5f-electron atoms (ThCm) on graphene surface: An all-electron ZORA-DFT study von Du, Jiguang, Jiang, Gang

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Probing into the isomers and bonding natures of PuC6 von Du, Jiguang, Jiang, Gang

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High Coordination Numbers of Actinides (An) in AnC13 + Rings (An = Th and U) von Du, Jiguang, Jiang, Gang, Chen, Deliang

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Theoretical characterization of the endohedral metalloborospherenes M@B36 (M = Ti, Zr, Hf, Ce, Th, Pa+, U2+, Np3+, and Pu4+) von Du, Jiguang, Jiang, Gang

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