(21)J.Y. Qi*, Y.L. Wang, Q.Y. Ge, and T. Gao. Bdoped graphdiynes and several of their corresponding oxides: a theoretical study by Xray spectra.J. Phys. Chem. A,128 (2024) 8925−8937.
(20) Y.L. Wang, T. Gao, Q.Y. Ge andJ.Y. Qi*. Theoretical studies on the characterization of classical and non-classical C68isomers and their newly synthesized derivatives by spectroscopy.J. Mater. Chem. C, 12 (2024) 5864.
(19)J.Y. Qi*, Q.Y. Ge, Z.W. Wang, J.Z. Wu, Y.L. Wang, and T. Gao. Theoretic study of sulfur-Doped graphdiynes by Xray spectroscopy.Inorg. Chem.,63 (2024) 766−774.
(18) Q.Y. Ge, Y.L. Wang, Z.W. Wang, andJ.Y. Qi*. Theoretical study on the structure and spectral properties of several classical C84isomers and their newly synt-hesized derivatives.J. Phys. Chem. A,127 (2023) 5662−5672.
(17) Z.W. Wang, Q.Y. Ge, R.F. Mao, andJ.Y. Qi*. Theoretical study on the structure and spectral properties of several classical and non-classical C76isomers and their newly synthesized derivatives.J. Phys. Chem. A.,126 (2022) 742−751.
(16) R.F. Mao, Z.W. Wang, X.X. Song, W.K. Chen, andJ.Y. Qi*. Structural and spectral properties of a non-classical C66isomer with its hydrogenated derivative C66H4in theory.ACS Omega.,6 (2021) 27101−27111.
(15) X.X. Song, R.F. Mao, Z.W. Wang andJ.Y. Qi*. Structural and spectral properties of a non-classical C58isomer and its fluorinated derivatives in theory.RSC Adv.,11 (2021) 1472–1481.
(14) Q. Liu, L.M. Zhao, W. Wu, Y. He, K.Y. Song,J.Y. Qi, H.H. Li * and Z.R. Chen*. Reversible photo/thermal stimuli-responsive electrical bistability performance in supramolecular co-crystals accompanied by crystalline-to-amorphous transformations.J. Mater. Chem. C,8(2020) 3258--3267.
(13) X. Q. Li, X. X. Song, X. T. Song andJ.Y. Qi*. Theoretical Studies on the Structural and Spectral Properties of Several Classical and Nonclassical C78Isomers and Its Novel Chlorinated Derivative C78Cl24.J. Phys. Chem. C,123 (2019) 13837−13845.
(12) X.T. Song, X.Q. Li andJ.Y. Qi*.Theoretical studies on the structural and spectral properties of two specific C54isomers and the chlorinated species C54Cl8.RSC Adv.,8 (2018) 32731-32739.
(11) M. Zheng, X.T. Song, X.Q. Li andJ.Y. Qi*. Theoretical studies on the structural and spectra properties of two C74fullerenes and the chlorinated species C74Cl10.Mole. Phys.,116 (2018) 1772–1781.
(10)J.Y. Qi*, H.H. Zhu, M. Zheng and X.Y. Hu. Theoretical studies on characterization of heterofullerene C58B2isomers by X-ray spectroscopy.RSC Adv.,6 (2016) 96752-96761.
(9)J.Y. Qi*, X.Y. Hu, H.H. Zhu and M. Zheng. First-principles studies on the structural and spectral properties of C72isomers and the chlorinated derivative C72Cl4.Phys. Chem. Chem. Phys.,18 (2016) 8049-8058.
(8)J.Y. Qi*, H.H. Zhu, X. Huang. Parity alternation of silicon-doped ternary cationic clusters HCnSi2+(n= 1~9).Chinese J. Struct. Chem.,33 (2014) 959─970.
(7)J.Y. Qi*, H.H. Zhu. Theoretical study on the structures and properties of hydrogen-doped cationic carbon clusters CnH2+(n= 3–10).Chem. Phys.,431–432 (2014) 20–25.
(6)J.Y. Qi*, W.J. Hua, B. Gao. Theoretical study of two Ih-symmetry-breaking C60isomers and their chlorinated species in core-excited and ground states.Chem. Phys. Lett.,539-540 (2012) 222-228.
(5)J.Y. Qi, M.D. Chen*, W. Wu, Q.E. Zhang, C.T. Au. Parity alternation of interstellar molecules: Cyanopolyynes HCnN (n= 1–17).Chem. Phys.,364 (2009) 31-38.
(4)J.Y. Qi, H. Liang, M.D. Chen*, W. Wu, Q.E. Zhang, C.T. Au. Density functional theory study of CnF3-(n= 1–9) clusters.Int. J. Mass Spectrum.,282 (2009) 56-63.
(3)J.Y. Qi, L. Dang, M.D. Chen*, W. Wu, Q.E. Zhang, C.T. Au. Density functional theory study of CsCn-(n= 1–10) clusters.J. Phys. Chem. A.,112 (2008) 12456-12462.
(2) J. Yang,J.Y. Qi, J. Liu, M.D. Chen*, Q.E. Zhang, C.T. Au. Parity alternation of linear ground-state hydrogenated cationic carbon clusters HCnSi+(n= 1–10).Int. J. Mass Spectrum.. 272 (2008) 172-179.
(1) J. Yang,J.Y. Qi, M.D. Chen*, Q.E. Zhang, C.T. Au. Parity alternation of linear ground-state hydrogenated cationic carbon clusters HCn+(n= 1–10).Int. J. Mass Spectrum.,272 (2008) 165-171.