双光子激发深红/近红外有机共晶(Nat. Comm. 2020)

Importance of double-resonance effects in two-photon absorption properties of $Au_{25}(SR)18^−$ (Chem. Sci. 2017)

Understanding the Second & Third Order Nonlinear Optical Responses of M@b66/64 Al12N12: A Comprehensive DFT and TD-DFT Study, New J. Chem., 2024, DOI: 10.1039/D4NJ01849D

The Effect of Resonance-Assisted Hydrogen Bond on the SecondOrder Nonlinear Optical properties of Pyridine Hydrazone Photoswitches: A Quantum Chemistry Investigation, New J. Chem., 2023, DOI: 10.1039/D3NJ02848H

四极双噻吩和环戊二噻吩作为荧光氧光敏剂的线性和非线性光学性质(Photochem 2023)

How structural factors determine linear and non-linear optical properties of fluorene-containing quadrupolar fluorophores? A theoretical answer(New Journal of Chemistry 2022)

Quantum Chemical Modeling, Synthesis, Spectroscopic (FT-IR, Excited States, UV/Vis) Studies, FMO, QTAIM, NBO and NLO Analyses of Two New Azo Derivatives(Journal of Molecular Structure 2021)

双极性和四极性寡噻吩为核心的发色团衍生物的双光子吸收：含末端二甲基冰片基部分的理论（DFT）结构性质研究(New J. Chem. 2021)

Prediction of NLO Response of Substituted Organoimido Hexamolybedate: First Theoretical Framework Based on p-Anisidine Adduct $[Mo_6O_{18}(p-MeOC_6H_4N)]^{2-}$

Third and Fifth Order Nonlinear Optical Response of a TICT/Stilbene Hybrid Chromophore (J. Phys. Chem. C 2020)

DFT study of two-photon absorption of octupolar molecules(Theoretical Chemistry Accounts, 2019)

An Interesting Behavior and Nonlinear Optical (NLO) Response of Hexamolybdate Metal Cluster: Theoretical Insight into Electro-Optic Modulation of Hybrid Composites (Journal of Cluster Science 2017)

Application of discrete solvent reaction field to second-order susceptibility of organic molecular crystal (Theoretical Chemistry Accounts 2016)

Simulating Third-Order Nonlinear Optical Properties Using Damped Cubic Response Theory within Time-Dependent Density Functional Theory (J. Chem. Theory Comput. 2016)

Luminescent cyclometallated Ir(iii) and Pt(ii) complexes with β-diketonate ligands as highly active second-order NLOchromophores (Chemical Communications 2015)

【国内课题组】A DFT study on NLO response of push-pull hybrid porphyrin-polyoxometalate complexes (Russian Journal of Physical Chemistry A 2014)