(1)Jin Wei; Liu Xue-Xia; Zhang Wen; Yang Kai; Wang Zhi-Jun; Li Zhi-Ru; Wang Yin-Feng*; Alkali Metal-adsorbed Graphyne and Graphdiyne (M@GY, M&GDY, M = Li or Na) as High-performance SP3T or 3P3T Near- and Mid-Far-Infrared NLO Molecular Switches: A Theoretical Study, Surfaces and Interfaces, 2025, 60: 106059. (2)Li Jia; Wang Zhi-Jun; Wang Yin-Feng*; Huang Jiangen; Yang Kai; Wang Zhi-Jun; Liu Xue-Xia; Li Zhi-Ru*; Torch-like high-performance NLO and electrochromic bifunctional molecular switch exhibiting superalkalide and superalkali metal salt characteristics. Journal of Molecular Structure, 2024, 1297: 136970. (3)Huang Jiangen; Liu Xuexia; Li Jia; Wang Zhi-Jun; Li Zhi-Ru; Wang Yin-Feng*; Quantum Chemical Approaches for Manipulation and Evaluation of Intracage Microelectric Field Strength of Molecular Containers inY@C64 and Y@C64X4 (X = Cl, F, and H, Y = NH4Cl, H3O-Cl, and 2H2O), The Journal of Physical Chemistry A, 2024, 128: 8645-8658. (4)Wen-Hao Xu; Jie-Ji Lv; Liang Hua; Wang Yin-Feng*; Wang Zhi-Jun; Xuexia Liu; Li Jia; Huang Jiangen; Li Zhi-Ru*; Alkaline earth metal Atom-Doped Aza-Single-Strand pyridine Helix M@SP-Helix (M = Be, Mg, and Ca) as high-performance candidates for Single-Molecular redox SPDT NLO molecular switches, Journal of Photochemistry & Photobiology, A: Chemistry, 2024, 447: 115286. (5)Huang Jiangen; Wang Yin-Feng*; Yang Kai; Zhang Wen; Wang Zhi-Jun; Xuexia Liu; Li Zhi-Ru*; Superalkali-alkaline earthide ion pairs of d+(AM-HMHC)-AM’d- (AM = Li, Na and K; AM’ = Be, Mg and Ca) possessing large NLO responses and excellent electronic stabilities and alkalide characteristics: a DFT study. Physical Chemistry Chemical Physics, 2024, 26: 4702-4715. (6)Zeng Jia-Mei; Liu Qin; Zhao Jing-Yi; Deng Rui; Wang Yin-Feng*; Huang Jiangen; Li Zhi-Ru*; OEEF-Driven Intramolecular Self-Redox of Superalkali Rb3BeB6Be’Rb’3: A High-Performance Candidate for NLO Molecular Switch. ACS. Omega, 2023, 8: 30612-30620. (7)Wang Zhi-Jun; Wang Yin-Feng*; Jia-Mei Zeng; Zhang Wen; Liu Xue-Xia; Li Jia; Li Zhi-Ru*; Theoretical insights into single-pole quadruple-throw (SP4T) inorganic nonlinear optics molecular switch of Na(HCN)3Na: from superalkali to superalkalides. Journal of Materials Chemistry C, 2022, 10: 16789-16802. (8)Wang Yin-Feng*; Huang Jiangen; Wang Zhi-Jun; Liu Xue-Xia; Li Jia; Li Zhi-Ru*; Superalkali-alkalide ion pairs d+(M-HMHC)-M’d- (M, M’ = Li, Na and K) serving as high-performance NLO molecular materials. Journal of Molecular Liquids, 2022, 349: 118101. (9)Yi Xiu-Guang; Wang Yin-Feng*; Zhang Hua-Rong; Cai Jin-Hua; Liu Xue-Xia; Li Jia; Wang Zhi-Jun; Fu-Quan Bai*; Zhi-Ru Li*; Can a molecular switch exist in both superalkali electride and superalkalide forms? Physical Chemistry Chemical Physics, 2022, 24: 5690-5699. (10)Wang Yin-Feng*; Wang Jia-Jun; Li Jia; Liu Xue-Xia; Wang Zhi-Jun; Huang Jiangen; Li Zhi-Ru*; From an electride-like super alkali earth atom to a superalkalide or superalkali electride: M(HF)3M (M = Na or Li) as field-induced excellent inorganic NLO molecular switches. Journal of Materials Chemistry C, 2021, 9: 14885-14896. (11)Wang Yin-Feng*; Qin Tian; Huang Jiangen; Yang Kai; Li Zhi-Ru*; Switching from an electride-like molecule to the molecular electride K-F6C6H6 driven by an oriented external electric field. Physical Chemistry Chemical Physics, 2021, 23: 1443-1453. (12)Tang Jia-Min; Wang Yin-Feng*; Qin Tian; Liu Xue-Xia; Wang Zhijun; Huang Jiangen; Zhang Hua-Rong; Yang Kai; Li Zhi-Ru*; Conversions of localized excess electrons and spin states under external electric field: Inter-cage electron-transfer isomer (C20F20)3&K2, International Journal of Quantum Chemistry. 2021;121: e26614. (13)Wang Yin-Feng*; Qin Tian; Tang Jia-Min; Liu Yan-Jiao; Xie Miao; Li Jia; Huang Jiangen; Li Zhi-Ru*; Novel inorganic aromatic mixed-valent superalkali electride CaN3Ca: An alkaline-earth-based high-sensitivity multi-state nonlinear optical molecular switch, Physical Chemistry Chemical Physics, 2020, 22: 5985-5994. (14)Yi Xiu-Guang; Wang Yin-Feng*; Qin Tian; Liu Xue-Xia; Jiang Shu-Ling; Huang Jiangen; Yang Kai; Li Jia; Zhi-Ru Li*; Electric field induced intra-molecular self-redox: superalkali Li3N3Mg as a candidate for NLO molecular switches. Physical Chemistry Chemical Physics, 2020, 22: 21928-21937. (15)Wang Yin-Feng*; Qin Tian; Huang Jiangen; Yang Kai; Li Zhi-Ru*; Hopping of Li@AR (AR = benzene and naphthalene) between electride and lithium salt configurations brings considerably different first hyperpolarizabilities: candidate for high-performance nonlinear optical molecular switches, The Journal of Physical Chemistry C, 2019, 123(38): 24248-24254. (16)Wang Yin-Feng; Li Jia; Huang Jiangen*; Qin Tian; Liu Yun-Meng; Zhong Fan; Zhang Wen; Li Zhi-Ru*; Long-range charge transfer driven by external electric field in alkalides M-LCaL-M (M = Li or Na, L = All-cis 1,2,3,4,5,6-Hexafluorocyclohexane): facially polarized janus-type second order nonlinear molecular optical switches, The Journal of Physical Chemistry C, 2019, 123(38): 23610-23619. (17)Huang Jiangen*; Wang Yin-Feng; Xu Ling; Liu Yun-Meng; Zhou Guangpei; Li Jia; Zhi-Ru Li*; Theoretical insights into the effect of heterocycles of the molecular framework on photochromic magnetic properties of diarylethene compounds. Journal of Physical Organic Chemistry, 2019, 32: 33973. | 
