Carbon boronyls: Species with higher viable possibility than boron carbonyls at the density functional theory. - Si-Dian Li; Chang-Qing Miao; Jin-Chang Guo; Guang-Ming Ren (J. Comput. Chem., 2005)

Transition metal-boron complexes BnM: From bowls (n = 8-14) to tires (n = 14). - Si-Dian Li; Chang-Qing Miao; Jin-Chang Guo; Guang-Ming Ren (J. Comput. Chem., 2006)

Bridging gold: B-Au-B three-center-two-electron bonds in electron-deficient B2Aun-/0 (n = 1, 3, 5) and mixed analogues. - Wen-Zhi Yao; Da-Zhi Li; Si-Dian Li (J. Comput. Chem., 2011)

Fluxional bonds in quasi-planar and half-sandwich (M = K, Rb, and Cs). - Miao Yan; Hai-Ru Li; Xinxin Tian; Yue-Wen Mu; Hai-Gang Lu; Si-Dian Li (J. Comput. Chem., 2019)

Fluxional Bonds in Planar B19-, Tubular Ta@B20-, and Cage-Like B39-. - Miao Yan; Hai-Ru Li; Xiao-Yun Zhao; Xiao-Qin Lu; Yue-Wen Mu; Hai-Gang Lu; Si-Dian Li (J. Comput. Chem., 2019)

Benchmarking boron cluster calculations: Establishing reliable geometrical and energetic references for Bn (n = 1-4). - Lina Liu; Zhihong Wei; Qiang Chen; Chaoren Shen; Tonghao Shen; Xinxin Tian; Si-Dian Li (J. Comput. Chem., 2024)

Restriction on molecular fluxionality by substitution: A case study for the 1,10-dicyanobullvalene. - Bin-Bin Pei; Hongjuan Yang; Cai-Yue Gao; Yuan Man; Yonggang Yang; Si-Dian Li (J. Comput. Chem., 2024)

Fluxional halogen bonds in linear complexes of tetrafluorodiiodobenzene with dinitrobenzene. - Cai-Yue Gao; Bin-Bin Pei; Si-Dian Li (J. Comput. Chem., 2025)