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2020 – today
- 2020
[j16]Linfeng Ye, Chao Xu, Feng Long Gu
, Chaoyuan Zhu:
Functional and Basis Set Dependence for Time-Dependent Density Functional Theory Trajectory Surface Hopping Molecular Dynamics: Cis-Azobenzene Photoisomerization. J. Comput. Chem. 41(7): 635-645 (2020)
2010 – 2019
- 2019
- [j15]Yan Ying Liang, Bo Li, Xuan Xu, Feng Long Gu, Chaoyuan Zhu:
A Density Functional Theory Study on Nonlinear Optical Properties of Double Cage Excess Electron Compounds: Theoretically Design M[Cu(Ag)@(NH3)n](M = Be, Mg and Ca; n = 1-3). J. Comput. Chem. 40(9): 971-979 (2019) - [j14]Juan Juan Tan, Feng Long Gu:
Nonlinear optical properties of donor-acceptor dyads formed between phthalocyanine and fullerene. J. Comput. Methods Sci. Eng. 19(2): 427-439 (2019) - [j13]Lina Abdullah Alshahrani, Liqiong Miao, Yanyu Zhang, Shengming Cheng, Palanivel Sathishkumar, Balasubramaniam Saravanakumar, Junmin Nan, Feng Long Gu:
3D-Flower-Like Copper Sulfide Nanoflake-Decorated Carbon Nanofragments-Modified Glassy Carbon Electrodes for Simultaneous Electrocatalytic Sensing of Co-existing Hydroquinone and Catechol. Sensors 19(10): 2289 (2019) - 2010
- [j12]Yin-Feng Wang, Zhi-Ru Li, Di Wu, Chia-Chung Sun, Feng Long Gu:
Excess electron is trapped in a large single molecular cage C60F60. J. Comput. Chem. 31(1): 195-203 (2010) - [j11]Guang-Tao Yu, Wei Chen, Feng Long Gu, Yuriko Aoki:
Theoretical study on nonlinear optical properties of the Li+[calix[4]pyrrole]Li-dimer, trimer and its polymer with diffuse excess electrons. J. Comput. Chem. 31(4): 863-870 (2010) - [j10]Marcin Makowski, Jacek Korchowiec, Feng Long Gu, Yuriko Aoki:
Describing electron correlation effects in the framework of the elongation method - Elongation-MP2: Formalism, implementation and efficiency. J. Comput. Chem. 31(8): 1733-1740 (2010) - [j9]Bing-Qiang Wang, Fang-Fang Wang, Fang Ma, Zhi-Ru Li, Di Wu, Hong-Liang Xu, Feng Long Gu:
Intermolecular covalent interaction: 20-center-2-electron covalent π/π bonding in tetrathiafulvalene radical-cation dimer TTF·+-TTF·+. J. Comput. Methods Sci. Eng. 10(3-6): 357-366 (2010) - [j8]Marcin Makowski, Feng Long Gu, Yuriko Aoki:
Elongation-CIS method: Describing excited states of large molecular systems in regionally localized molecular orbital basis. J. Comput. Methods Sci. Eng. 10(3-6): 473-481 (2010)
2000 – 2009
- 2009
- [j7]Hong-Liang Xu, Fang-Fang Wang, Zhi-Ru Li, Bing-Qiang Wang, Di Wu, Wei Chen, Guang-Tao Yu, Feng Long Gu, Yuriko Aoki:
The nitrogen edge-doped effect on the static first hyperpolarizability of the supershort single-walled carbon nanotube. J. Comput. Chem. 30(7): 1128-1134 (2009) - [j6]Jacek Korchowiec, Jakub Lewandowski, Marcin Makowski, Feng Long Gu, Yuriko Aoki:
Elongation cutoff technique armed with quantum fast multipole method for linear scaling. J. Comput. Chem. 30(15): 2515-2525 (2009) - [c1]Hyacinthe Nzigou Mamadou, Feng Long Gu, Vivien Oddou, Takeshi Nanri, Kazuaki J. Murakami:
A Dynamic Solution for Efficient MPI Collective Communications. CSO (1) 2009: 3-7 - 2006
- [j5]Zhi-Ru Li, Fang-Fang Wang, Di Wu, Ying Li, Wei Chen, Xiao-Ying Sun, Feng Long Gu, Yuriko Aoki:
Royal crown-shaped electride Li3-N3-Be containing two superatoms: New knowledge on aromaticity. J. Comput. Chem. 27(8): 986-993 (2006) - [j4]Marcin Makowski, Jacek Korchowiec, Feng Long Gu, Yuriko Aoki:
Efficiency and accuracy of the elongation method as applied to the electronic structures of large systems. J. Comput. Chem. 27(13): 1603-1619 (2006) - [j3]Feng Long Gu, Maxime Guillaume, Edith Botek, Benoît Champagne, Frédéric Castet, Laurent Ducasse, Yuriko Aoki:
Elongation method and supermolecule approach for the calculation of nonlinear susceptibilities. Application to the 3-Methyl-4-Nitropyridine 1-Oxide and 2-Methyl-4-Nitroaniline crystals. J. Comput. Methods Sci. Eng. 6(1-4): 171-188 (2006) - [j2]Jacek Korchowiec, Feng Long Gu, Yuriko Aoki:
Elongation method for linear scaling SCF calculations of polymers. J. Comput. Methods Sci. Eng. 6(1-4): 189-200 (2006)
1990 – 1999
- 1998
- [j1]Feng Long Gu, Xiaomei Yang, Au-Chin Tang, Haijun Jiao, Paul von Ragué Schleyer:
Structure and stability of B+13 clusters. J. Comput. Chem. 19(2): 203-214 (1998)
Coauthor Index
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