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First-principles prediction of crystal structure and physical properties of ScB₃

文章来源：Mol. Phys. (2019) 作者：Tingting Bai, Gangtai Zhang, Yaru Zhao, Lei Chen,

Quantum chemical calculation studies of PdnSi12 (n = 1–3) clusters: effects of doping Pd atoms on the structural and electronic properties

文章来源：Mol. Phys. (2019) 作者：Shengjie Lu, Lishun Wu, Baohua Yin, Feng Lin and M

The structural, electronic and magnetic properties of Ag₄M and Ag₄MCO (M = Sc–Zn) clusters

文章来源：Mol. Phys. (2019) 作者：Yao-Chun Fu, Dong Die, Lin Chen, Bing Zhu and Hua-

Stable zigzag and tripodal all-nitrogen anion N₄^4- in BeN₂

文章来源：AIP Advances 9, 055116 (2019) 作者：Jiani Lin, Zuoqin Zhu, Qiwen Jiang, Shitai Guo, Ji

Crystal Structure and Mechanical Properties of ThBC₂

文章来源：Crystals 9, 389 (2019) 作者：Xinchun Zhou and Baobing Zheng

Exploring the structural and electronic properties of double-Fe atom-doped Si20 cluster by quantum chemical calculations

文章来源：Theor. Chem. Acc. 138, 48 (2019) 作者：Sheng-Jie Lu

Structural, bonding, and superhalogen properties of Au₄X₄^-/0 (X = F, Cl, Br, and I) clusters

文章来源：Theor. Chem. Acc. 138, 51 (2019) 作者：Shengjie Lu, Lishun Wu, Feng Lin

Ab initio investigation of cationic water cluster (H₂O)₁₃ + via particle swarm optimization algorithm

文章来源：Theor. Chem. Acc. 138, 83 (2019) 作者：Yiming Wen, Shuaikang Zhang, Cuie Hu and Yan Cheng

Ab initio investigation of cationic water cluster (H2O)13 + via particle swarm optimization algorithm

文章来源：Theor. Chem. Acc. 138, 83 (2019) 作者：Lanting Shi, Zhaoqi Wang, Cuie Hu, Yan Cheng, Jun

Possible lower energy isomer of carbon clusters C_n (n = 11, 12) via particle swarm optimization algorithm: Ab initio investigation

文章来源：Chem. Phys. Lett. 721, 74 (2019) 作者：Lanting Shi, Zhaoqi Wang, Cuie Hu, Yan Cheng, Jun

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