Publications by authors named "Feng-Long Gu"

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E
Electronic Excitation Energy Calculations with Configuration Interaction Based on Nonorthogonal Localized Molecular Orbitals.
Feng Long Gu, Daoling Peng, Liang Peng, Weitao Yang

J Chem Theory Comput· December 2025

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HPLC analysis of gingerols and shogaols discriminated from ginger extracts with a diode array detector.
Jinhui Liu, Xiongjun Zuo, Dan Wang, Jin Lv, Feng Long Gu

J Chromatogr B Analyt Technol Biomed Life Sci· October 2025

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On-the-fly simulations of transient absorption pump-probe spectra: Combining mapping dynamics with doorway-window protocol.
Zhaofa Li, Jiawei Peng, Yifei Zhu, Chao Xu, Liang Peng, Feng Long Gu

J Chem Phys· May 2025

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Nonlinear Optics Materials Designed by Intramolecular Boron- and Nitrogen-Locking Strategies: Exploring Torsion Angle Descriptors.
Bo Li, Shichen Lin, Feng Long Gu

J Phys Chem A· March 2025

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Transient-Absorption Pump-Probe Spectra as Information-Rich Observables: Case Study of Fulvene.
Zhaofa Li, Jiawei Peng, Yifei Zhu, Chao Xu, Maxim F Gelin, Feng Long Gu

Molecules· March 2025

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The development of the QM/MM interface and its application for the on-the-fly QM/MM nonadiabatic dynamics in JADE package: Theory, implementation, and applications.
Haiyi Huang, Jiawei Peng, Yulin Zhang, Feng Long Gu, Zhenggang Lan

J Chem Phys· June 2024

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Intramolecular boron-locking strategy induced remarkable first hyperpolarizability: role of torsion angles between donor and acceptor units.
Bo Li, Shichen Lin, Feng Long Gu

Phys Chem Chem Phys· April 2024

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On-the-fly simulation of time-resolved fluorescence spectra and anisotropy.
Chao Xu, Congru Lin, Jiawei Peng, Juanjuan Zhang, Shichen Lin, Feng Long Gu

J Chem Phys· March 2024

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Kinetics and mechanism of triclocarban degradation by the chlorination process: Theoretical calculation and experimental verification.
Tao Peng, Chao Xu, Bin Yang, Feng-Long Gu, Guang-Guo Ying

Chemosphere· October 2023

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Torsion Angles between Donor and Acceptor Moieties as a Descriptor for Designing Nonlinear Optics and Thermally Activated Delayed Fluorescence Materials.
Bo Li, Tiejun Xiao, Feng Long Gu, Jun Jiang, Chuanyi Jia

J Phys Chem A· August 2023

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Trajectory Propagation of Symmetrical Quasi-classical Dynamics with Meyer-Miller Mapping Hamiltonian Using Machine Learning.
Kunni Lin, Jiawei Peng, Chao Xu, Feng Long Gu, Zhenggang Lan

J Phys Chem Lett· December 2022

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The impact of different geometrical restrictions on the nonadiabatic photoisomerization of biliverdin chromophores.
Yuan Fang, Haiyi Huang, Kunni Lin, Chao Xu, Feng Long Gu

Phys Chem Chem Phys· November 2022

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Automatic Evolution of Machine-Learning-Based Quantum Dynamics with Uncertainty Analysis.
Kunni Lin, Jiawei Peng, Chao Xu, Feng Long Gu, Zhenggang Lan

J Chem Theory Comput· October 2022

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An intramolecular-locked strategy for designing nonlinear optical materials with remarkable first hyperpolarizability.
Bo Li, Tiejun Xiao, Hujun Shen, Mingsen Deng, Feng Long Gu

Phys Chem Chem Phys· September 2022

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Regularized Localized Molecular Orbitals in a Divide-and-Conquer Approach for Linear Scaling Calculations.
Liang Peng, Daoling Peng, Feng Long Gu, Weitao Yang

J Chem Theory Comput· May 2022

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The molecular design of performance-enhanced intraocular lens composites.
Yan Mao, Hong Liu, Feng Long Gu, Ming-Xing Wu, Yan Wang

Biomater Sci· March 2022

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Second-Order Nonlinear Optics Response of the Boron-Dipyrromethenes-Based Mislinked Expanded Porphyrins: Revealing the Role of the -BF Group.
Bo Li, Hujun Shen, Mingsen Deng, Feng Long Gu

J Phys Chem Lett· January 2022

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Ultrafast Internal Conversion Dynamics through the on-the-Fly Simulation of Transient Absorption Pump-Probe Spectra with Different Electronic Structure Methods.
Chao Xu, Kunni Lin, Deping Hu, Feng Long Gu, Maxim F Gelin

J Phys Chem Lett· January 2022

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Theoretical studies on triplet-state driven dissociation of formaldehyde by quasi-classical molecular dynamics simulation on machine-learning potential energy surface.
Shichen Lin, Daoling Peng, Weitao Yang, Feng Long Gu, Zhenggang Lan

J Chem Phys· December 2021

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Hazardous impact of diclofenac on mammalian system: Mitigation strategy through green remediation approach.
Palanivel Sathishkumar, Kannan Mohan, Ramakrishnan Anu Alias Meena, Murugesan Balasubramanian, Loganathan Chitra, Feng Long Gu

J Hazard Mater· October 2021

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Prediction of the excited-state reaction channels in photo-induced processes of nitrofurantoin using first-principle calculations and dynamics simulations.
Kunni Lin, Deping Hu, Jiawei Peng, Chao Xu, Feng Long Gu

Chemosphere· October 2021

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Simulation of Open Quantum Dynamics with Bootstrap-Based Long Short-Term Memory Recurrent Neural Network.
Kunni Lin, Jiawei Peng, Feng Long Gu, Zhenggang Lan

J Phys Chem Lett· October 2021

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Polymer-capped CdSe/ZnS quantum dots for the sensitive detection of Cu and Hg and the quenching mechanism.
Quanxiu Zhou, Zhaofa Li, Qunfang Wang, Liang Peng, Shihe Luo, Feng Long Gu

Anal Methods· May 2021

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Tuning the first hyperpolarizability of hexaphyrins with different connections of mislinked pyrrole units: a theoretical study.
Bo Li, Palanivel Sathishkumar, Feng Long Gu

Phys Chem Chem Phys· April 2021

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Nonadiabatic molecular dynamics simulation for the ultrafast photoisomerization of dMe-OMe-NAIP based on TDDFT on-the-fly potential energy surfaces.
Ying Hu, Chao Xu, Linfeng Ye, Feng Long Gu, Chaoyuan Zhu

Phys Chem Chem Phys· March 2021

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