Laicai Li

Publication Activity (10 Years)

Years Active: 2020-2024
Publications (10 Years): 11

Top Topics

Density Functional Theory

Carbon Nanotubes

Computed Tomography

Energy Transfer

Top Venues

Physical chemistry chemical physics : PCCP

The journal of physical chemistry. A

Journal of molecular modeling

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

Publications

Kai-Yue Huang, Gao-Yi Li, Xiaoqin Liang, Kai Li, Laicai Li, Ganglong Cui, Xiang-Yang Liu
"On-the-Fly" Nonadiabatic Dynamics Simulation on the Ultrafast Photoisomerization of a Molecular Photoswitch Iminothioindoxyl: An RMS-CASPT2 Investigation. The journal of physical chemistry. A (2024)
Kai-Yue Huang, Gao-Yi Li, Xiaoqin Liang, Kai Li, Laicai Li, Ganglong Cui, Xiang-Yang Liu
"On-the-Fly" Nonadiabatic Dynamics Simulation on the Ultrafast Photoisomerization of a Molecular Photoswitch Iminothioindoxyl: An RMS-CASPT2 Investigation. The journal of physical chemistry. A 128 (34) (2024)
Qian-Hong Guo, Gui-Lin Zhang, Yang Wu, Xiaoqin Liang, Laicai Li, Jia-Jia Yang
Theoretical Study on the Electrocatalytic CO 2 Reduction Mechanism of Single-Atom Co Complexed Carbon-Based (Co-N χ @C) Catalysts Supported on Carbon Nanotubes. ACS applied materials & interfaces (2024)
Kai-Yue Huang, Gao-Yi Li, Xiaoqin Liang, Kai Li, Laicai Li, Ganglong Cui, Xiang-Yang Liu
"On-the-Fly" Nonadiabatic Dynamics Simulation on the Ultrafast Photoisomerization of a Molecular Photoswitch Iminothioindoxyl: An RMS-CASPT2 Investigation. The journal of physical chemistry. A 128 (34) (2024)
Shuai Liu, Sha-Sha Liu, Xiao-Mei Tang, Xiang-Yang Liu, Jia-Jia Yang, Ganglong Cui, Laicai Li
Solvent effects on the photoinduced charge separation dynamics of directly linked zinc phthalocyanine-perylenediimide dyads: a nonadiabatic dynamics simulation with an optimally tuned screened range-separated hybrid functional. Physical chemistry chemical physics : PCCP (2023)
Rui-Fang Xie, Jing-Bin Zhang, Yang Wu, Laicai Li, Xiang-Yang Liu, Ganglong Cui
Non-negligible roles of charge transfer excitons in ultrafast excitation energy transfer dynamics of a double-walled carbon nanotube. The Journal of chemical physics 158 (5) (2023)
Xin Wang, Shuai Liu, Yang Chen, Yan Zheng, Laicai Li
Properties at the interface of the pristine CdSe and core-shell CdSe-ZnS quantum dots with ultrathin monolayers of two-dimensional MX 2 (M: Mo, W; X: S, Se, Te) heterostructures from density functional theory. Journal of molecular modeling 28 (8) (2022)
Dan Mao, Xin-Rui Chen, Dong-Heng Li, Xiang-Yang Liu, Ganglong Cui, Laicai Li
Ultrafast charge transfer in a nonfullerene all-small-molecule organic solar cell: a nonadiabatic dynamics simulation with optimally tuned range-separated functional. Physical chemistry chemical physics : PCCP 24 (44) (2022)
Shuang Zhang, Ya-Ping Zeng, Xu-Jiang Wan, Dong-Hui Xu, Xiang-Yang Liu, Ganglong Cui, Laicai Li
Ultrafast exciton delocalization and localization dynamics of a perylene bisimide quadruple π-stack: a nonadiabatic dynamics simulation. Physical chemistry chemical physics : PCCP 24 (12) (2022)
Yang He, Dong-Hui Xu, Yan-Jun Zhang, Chun Zhang, Jian-Min Guo, Laicai Li, Xiao-Qin Liang
Microscopic mechanism of light-induced tetrazole-quinone 1,3-dipolar cycloaddition: a MS-CASPT2 theoretical investigation. RSC advances 11 (52) (2021)
Qiaoqiao Qin, Haichuan Qin, Kai Li, Ruolan Tan, Xiangyang Liu, Laicai Li
The adsorption characteristics and degradation mechanism of tinidazole on an anatase TiO 2 surface: a DFT study. RSC advances 10 (4) (2020)