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Physical Chemistry Chemical Physics : PCCP|August 24, 2018
An excited-state Wolff rearrangement reaction of 5-diazo Meldrum's acid: an ab initio on-the-fly nonadiabatic dynamics simulationChao Xu, Feng Long Gu, Chaoyuan ZhuJournal of Computational Chemistry|February 8, 2025
Elongation Method-Based Alternating Multi-Directional Automated Property Optimization Process and Its ApplicationShichen Lin, Yuuichi Orimoto, Yuriko AokiMolecules (Basel, Switzerland)|June 13, 2025
Application of Elongation Method-Based Alternating Property Optimization: (Hyper)polarizability of Substituted PolyfuranShichen Lin, Yuuichi Orimoto, Yuriko AokiJournal of Computational Chemistry|November 20, 2019
Functional and Basis Set Dependence for Time-Dependent Density Functional Theory Trajectory Surface Hopping Molecular Dynamics: Cis-Azobenzene PhotoisomerizationLinfeng Ye, Chao Xu, Feng Long Gu, et al.Journal of Chemical Theory and Computation|April 13, 2022
Regularized Localized Molecular Orbitals in a Divide-and-Conquer Approach for Linear Scaling CalculationsLiang Peng, Daoling Peng, Feng Long Gu, et al.The Journal of Physical Chemistry Letters|October 14, 2021
Simulation of Open Quantum Dynamics with Bootstrap-Based Long Short-Term Memory Recurrent Neural NetworkKunni Lin, Jiawei Peng, Feng Long Gu, et al.The Journal of Organic Chemistry|November 19, 2013
Theoretical study on the mechanism of stereoselective synthesis of oxazolidinonesAbing Duan, Liang Peng, Daoling Peng, et al.The Journal of Chemical Physics|June 15, 2007
Efficient and accurate calculations on the electronic structure of B-type poly(dG).poly(dC) DNA by elongation method: first step toward the understanding of the biological properties of aperiodic DNAYuuichi Orimoto, Feng Long Gu, Akira Imamura, et al.The Journal of Chemical Physics|February 27, 2008
Band structure built from oligomer calculationsAnna Pomogaeva, Bernard Kirtman, Feng Long Gu, et al.Journal of Computational Chemistry|July 27, 2006
Efficiency and accuracy of the elongation method as applied to the electronic structures of large systemsMarcin Makowski, Jacek Korchowiec, Feng Long Gu, et al.Pageof 1,072