Xiaoyan Li

Publication Activity (10 Years)

Years Active: 2017-2024
Publications (10 Years): 17

Top Topics

Walled Carbon Nanotubes

Highly Efficient

Molecular Dynamics

Perovskite Solar Cells

Top Venues

Physical chemistry chemical physics : PCCP

Journal of computational chemistry

The Journal of organic chemistry

The journal of physical chemistry. A

This page only lists publications with an associated author ORCID identifier.

Publications

Ziying Zhong, Qing-Zhong Li, Xiaoyan Li
Dirhodium(II) complex catalyzed dehydrosilylation of styrenes: theoretical investigations on the mechanism, selectivity, and ligand effects. Physical chemistry chemical physics : PCCP (2024)
Lili Zhang, Zixuan Shen, Yanli Zeng, Xiaoyan Li, Xueying Zhang
Insight into the Metal-Involving Chalcogen Bond in the Pd II /Pt II -Based Complexes: Comparison with the Conventional Chalcogen Bond. The journal of physical chemistry. A (2024)
Lili Zhang, Zixuan Shen, Yanli Zeng, Xiaoyan Li, Xueying Zhang
Insight into the Metal-Involving Chalcogen Bond in the Pd II /Pt II -Based Complexes: Comparison with the Conventional Chalcogen Bond. The journal of physical chemistry. A 128 (28) (2024)
Yuanyuan Sun, Jinying Zhang, Yanli Zeng, Lingpeng Meng, Xiaoyan Li
Mechanism and Stereoselectivity Control of Terminal Alkyne Dimerization Activated by a Zr/Co Heterobimetallic Complex: A DFT Study. The Journal of organic chemistry (2023)
Jiajing Yan, Yanli Zeng, Lingpeng Meng, Xiaoyan Li, Xueying Zhang
Gold(III) derivatives as the noncovalent interaction donors: theoretical study of the π-hole regium bonds. Physical chemistry chemical physics : PCCP (2023)
Xueju Wu, Yuanyuan Sun, Yanli Zeng, Xiaoyan Li
Mechanistic Insights into Oxazolone Synthesis by Bimetallic Au-Pd-Catalyzed Catalysis and Catalyst Design: DFT Investigations. The Journal of organic chemistry (2023)
ChenFei Sun, Qing Liu, Lingpeng Meng, Xiaoyan Li
Small molecules (CO 2 , iPrNCO, and iPrNCNiPr) activation by the metallomimetics (μ-Hydrido) diborane anion: A DFT investigation on mechanism and chemoselectivity controlling. Journal of computational chemistry (2023)
Chang Zhao, Ying Li, Xiaoyan Li, Yanli Zeng
Iodine(I)-based and iodine(III)-based halogen bond catalysis on the Friedel-Crafts reaction: a theoretical study. Physical chemistry chemical physics : PCCP (2023)
Yuanyuan Sun, Ying Li, Xiaoyan Li, Yanli Zeng
The mechanism and impact of mono/bis(iodoimidazolium) halogen bond donor catalysts on Michael addition of indole with trans -crotonophenone: DFT calculations. Physical chemistry chemical physics : PCCP 24 (11) (2022)
Yuanyuan Sun, Ying Li, Xiaoyan Li, Lingpeng Meng, Yanli Zeng
The role of halogen bonds in the catalytic mechanism of the iso-Nazarov cyclization reaction: a DFT study. Physical chemistry chemical physics : PCCP 24 (31) (2022)
Suhong Huo, Lingpeng Meng, Yanli Zeng, Xiaoyan Li
Mechanism, Stereoselectivity, and Role of O 2 in Aza-Diels-Alder Reactions Catalyzed by Dinuclear Molybdenum Complexes: A Theoretical Study. Inorganic chemistry 61 (11) (2022)
Shaojie Shen, Xinyue Jing, Xueying Zhang, Xiaoyan Li, Yanli Zeng
The competition and cooperativity of hydrogen/halogen bond and π-hole bond involving the heteronuclear ethylene analogues. Journal of computational chemistry 42 (13) (2021)
Zhihua Hu, Yanli Zeng, Xiaoyan Li, Lingpeng Meng
Enhancing the stability of perovskites by constructing heterojunctions of graphene/MASnI3. Physical chemistry chemical physics : PCCP 22 (6) (2020)
Suhong Huo, Xiaoyan Li, Yanli Zeng, Lingpeng Meng
Substituent-regulated mechanism on reaction Cp2NbH3 (Cp = η5-C5H5) with RC[triple bond, length as m-dash]CR (R = COOMe and Me). Dalton transactions (Cambridge, England : 2003) 49 (43) (2020)
Na Zhang, Jinhui Mi, Suhong Huo, Lingpeng Meng, Xiaoyan Li
Computational prediction on the catalytic activity of heterobimetallic complex featuring MM' triple bond in acetylene cyclotrimerization: Mechanistic study. Journal of computational chemistry 42 (7) (2020)
Jia Wang, Xiaoyan Li, Shijun Zheng, Lingpeng Meng
Mechanism and Stereoselectivity of the Elementometalation Process of Activated Alkyne RCCR(RCO2 Me) by Cp2 TaH3. Journal of computational chemistry 41 (1) (2019)
Yaru Dang, Lingpeng Meng, Mei Qin, Qingzhong Li, Xiaoyan Li
Stability and donor-acceptor bond in dinuclear organometallics CpM1-M2Cl3 (M1, M2 = B, Al, Ga, In; Cp = η 5-C5H5). Journal of molecular modeling 24 (1) (2017)