技术支持


图片1_副本.png

顾凤龙

个人信息:     

籍贯:浙江衢州

生日:1967年1月17日

国籍:加拿大

通讯地址:华南师范大学化学与环境学院理一栋318

联系电话/传真: 020-3931-0554,

手机:13719329435

E-Mail: gu@scnu.edu.cn


个人简介:

顾凤龙,华南师范大学A岗特聘教授、博士生导师、广东省特支计划百千万工程领军人才、广东省“珠江学者”特聘教授,“环境理论化学”教育部重点实验室主任,校学术委员会副主任、科研评价与社会服务专门委员会主任,化学与环境学院学术分委员会主任,2016年起担任华南师范大学实验中心主任。1985-1995在吉林大学攻读本科、硕士、博士学位,师从著名理论化学家唐敖庆院士。曾先后在德国爱尔兰根-纽伦堡大学、美国天主教大学和加州大学圣巴巴拉分校、加拿大渥太华大学、日本广岛大学和九州大学从事理论化学的学习和工作,在理论化学计算方法和程序开发方面做了大量原创性的工作。主持或已经完成的项目包括:日本国际重大合作项目1 项,国家级项目5项,省部级项目5项,发表论文120多篇。多次获邀参加国际国内学术会议并做大会报告及邀请报告;2010 年暑期,担任由教育部和国家基金委主办,北京师范大学承办的“理论及计算化学暑期学校”的一名主讲老师。2011 年8 月,成功举办了“2011年广东省物理化学研究生暑期学校”,受到国内外学者和学生的好评。 2012年暑期又成功举办了“2012年全国研究生暑期学校(理论化学)”。

顾凤龙的学术成绩、创新点及其科学意义主要集中在(一)聚合物和晶体非线性光学材料的基础理论、(二)新型非线性光学材料的设计及计算机模拟、以及(三)超大体系线性标度程序开发和应用。

顾凤龙与美国加州大学的Kirtman教授和加拿大渥太华大学的Bishop教授一起提出了一套理论方法,从根本上解决了困扰理论化学和物理学界几十年的偶极算子破坏周期性边界条件的难题,被同行称为KGB方法,为理解聚合物的结构与光学性质的关系提供了有力的理论依据。KGB方法已经作为计算晶体非线性光学性质的标准程序被推广至三维体系并被收录为著名CRYSTAL公司的商用程序。著名的量子化学软件公司–高斯公司也已经把KGB方法编制到高斯程序内。

研究方向:量子化学理论方法、程序开发和应用;非线性光学材料的设计。

科研经历:

1995年 9月–1997年7月: 德国爱兰尔根大学理化所,博士后

1997年10月–2001年9月: 加拿大渥太华大学化学系,博士后

2001年10月–2002年8月: 日本广岛大学化学系/日本学术振兴会特别研究员

2002年 9月–2003年2月: 加拿大渥太华大学化学系,研究助理

2003年 3月–2005年9月: 先后在日本科技厅、广岛大学、九州大学工作

2005年10月–2009年6月: 历任日本九州大学综合理工研究院和情报基础研

                           究开发中心特聘副教授

2009年 7月–至今:   华南师范大学化学与环境学院,学校特聘教授

2011年 –至今:   广东省“珠江学者”特聘教授

 

兼任:

· 《Journal of Computational Methods in Sciences and Engineering (JCMSE)》2007年起杂志编辑

· 《Journal of Chemistry》2012年起杂志编辑

· 《华南师范大学学报(自然科学版)》编委会主任

 

先后主持国家自然科学基金面上项目4项,省基金5项,日本科技厅重大项目1项等。

 

近年来发表的文章、专利和书的章节等:

Book CHAPTERS:

 

1. Elongation Method for Polymers and its Application to Nonlinear Optics, Feng Long Gu, Akira Imamura, and Yuriko Aoki, in Atoms, Molecules and Clusters in Electric Fields: Theoretical Approaches to the Calculation of Electric Polarizability, Vol. 1, Page 97-177, edited by G. Maroulis, 2006, Imperial College Press.

2. Elongation method and its application to NLO materials, Feng Long Gu and Yuriko Aoki, in Chemical and Modelling: Applications and Theory, Vol. 7, Page 163-191, edited by M. Springborg, 2011, Royal Society of Chemistry.

3. ELONGATION METHOD: TOWARDS LINEAR SCALING FOR ELECTRONIC STRUCTURE OF RANDOM POLYMERS AND OTHER QUASILINEAR MATERIALS, Feng Long Gu, Bernard Kirtman, and Yuriko Aoki

In book series: Challenges and Advances in Computational Chemistry and Physics:

Linear-Scaling Techniques in Computational Chemistry and Physics , Vol.13, Page 175-198

Edited by R. Zalesny, M. G. Papadopoulos, P. G. Mezey, J. Leszczynski, Springer, 2011

4. Calculations on nonlinear optical properties for large systems: the elongation method, Feng Long Gu, Yuriko Aoki, Michael Springborg, and Bernard Kirtman, Springer Briefs in Molecular Science: Electrical and magnetic properties of atoms, molecular, and clusters, series editor: G. Maroulis, 2015, Springer.

Patents:

1. Apparatus, method and program for calculating molecular orbitals by Elongation method and recording medium for the program, Group, PRESTO, Japan Science and Technology Agency (JST), F. L. Gu, Y. Aoki,  J. Korchowiec, and A. Imamura, Patent Number PCT/JP2005/016767.  International Patent

2. Apparatus, method and program for calculating molecular orbitals by Elongation method and recording medium for the program;(I) Methodology, Group, PRESTO, Japan Science and Technology Agency (JST), F. L. Gu, Y. Aoki, J. Korchowiec, and A. Imamura, Patent Number 2004-279278.

3. Apparatus, method and program for calculating molecular orbitals by Elongation method and recording medium for the program: (II) Programming, Group, PRESTO, Japan Science and Technology Agency (JST), F. L. Gu, Y. Aoki,  J. Korchowiec, and A. Imamura, Patent Number 2004-279315.

4. 贾巧娟,顾凤龙,王定锋. 一种重金属废水中重金属的资源化回收方法. 

5. 许成群,顾凤龙,吴宏海. 一种BiOCl/蒙脱石复合光催化材料及其制备方法和应用.  

1. Electric Field Effects on the Intermolecular Interactions in Water Whiskers: Insight from Structures, Energetics, and Properties

Yang Bai, Hui-Min He, Ying Li, Zhi-Ru Li* Zhong-Jun Zhou, Jia-Jun Wang, Di Wu, Wei Chen, Feng-Long Gu*, Bobby G. Sumpter, and Jingsong Huang

J. Phys. Chem. A. 2015, 119(10), 2083-2090. IF: 2.946

2. Flavonoids mediated ‘Green’ nanomaterials: A novel nanomedicine system to treat various diseases – Current trends and future perspective

Palanivel Sathishkumar, Feng Long Gu, Qiuqiang Zhan, Thayumanavan Palvannan, Abdull Rahim Mohd Yusoff

Materials Letters, 2018, 210, 26-30.

3. Electrospun nylon 6,6 membrane as a reusable nano-adsorbent for bisphenol A removal: Adsorption performance and mechanism

M. Jasmin Fathi Jasni, Mani Arulkumar, Palanivel Sathishkumar, Abdull Rahim Mohd Yusoff, Nor Aziah Buang, Feng Long Gu,

Journal of Colloid and Interface Science, 2017, 508, 591-602

4. Photochemical fabrication of SnO2 dense layers on reduced graphene oxide sheets for application in photocatalytic degradation of p-Nitrophenol

          Chen, Ying; Sun, Fengqiang; Huang, Zhijian; Chen, He; Zhuang, Zefeng; Pan, Zizhao;

          Long, Jinfeng;  Gu, Fenglong

          APPLIED CATALYSIS B-ENVIRONMENTAL, 2017, 215, 8-17.

5. Diazo Esters as Dienophiles in Intramolecular (4+2) Cycloadditions: Computational Explorations of Mechanism, Duan, Abing; Yu, Peiyuan; Liu, Fang; Qiu, Huang; Gu, Feng Long; Doyle, Michael P.; Houk, K. N.

       JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 2017, 139(7), 2766-2770.

6. Efficient External Electric Field Manipulated Nonlinear Optical Switches of All-Metal Electride Molecules with Infrared Transparency: Nonbonding Electron Transfer Forms an Excess Electron Lone Pair,

He, Hui-Min ; Li, Ying; Yang, Hui; Yu, Dan; Li, Si-Yi; Wu, Di; Hou, Jian-Hua; Zhong, Rong-Lin; Zhou, Zhong-Jun; Gu, Feng-Long; Luis, Josep M.; Li, Zhi-Ru,

JOURNAL OF PHYSICAL CHEMISTRY C, 2017, 121(1), 958-968.

7. Franck-Condon simulation for unraveling vibronic origin in solvent enhanced absorption and fluorescence spectra of rubrene,

Hu, Ying; Wang, Chen-Wen; Zhu, Chaoyuan; Gu, Fenglong; Lin, Sheng-Hsien,

RSC ADVANCES, 2017, 7(20),12407-12418.

8. Theoretical study on the sequential reduction and oxidation mechanism for tetrabromobisphenol A degradation under photocatalytic UV/Fenton conditions

Huang Xiao, Peng Liang, Li Shaopeng, Gu Feng Long*

          Theor. Chem. Acc. 2015, 134(2),  DOI: 10.1007/s00214-014-1604-4. IF: 2.162

9. Theoretical study on catalyzed selective photoreduction mechanism for 4-bromobenzaldehyde in two different solvents

Huang Xiao, Peng Liang*, Gu Feng Long*, Zhang Ruiqin

Phys. Chem. Chem. Phys. 17 (30): 19997-20005,  2015, DOI: 10.1039/c5cp03422a. IF: 4.493

10. Spectroscopic analysis and in vitro Imaging applications of a pH responsive AIE sensor

with a two-input inhibit function

Zhan Zhou, Fenglong Gu, Liang Peng, Ying Hu and Qianming Wang*

 Chem. Commun. 51(60), 2015, 12060-12063, DOI: 10.1039/c5cc03788c. IF: 6.834

11. Coupled-Perturbed SCF Approach for Calculating Static Polarizabilities and Hyperpolarizabilities with Nonorthogonal Localized Molecular orbitals

Li Shaopeng; Hu Linping; Peng Liang, Yang Weitao, Gu Feng Long*

J. Chem. Theor. Comput. 2015, 11(3), 923-931. IF: 5.31

12. Fabrication of SnO2-Reduced Graphite Oxide Monolayer-Ordered Porous Film Gas Sensor with Tunable Sensitivity through Ultra-Violet Light Irradiation

Xu Shipu, Sun Fengqiang, Yang Shumin, Pan Zizhao, Long Jinfeng, Gu Feng Long

Scientific Report, 2015, 5, 8939. IF: 5.578

13. Efficient adsorption and photocatalytic degradation of Rhodamine Bunder visible light irradiation over

BiOBr/montmorillonite composites,

Chengqun Xu, Honghai Wu∗, Feng Long Gu∗

J. Hazard. Mater. 2014,275:185-192. IF: 4.529

14. Immobilisation of CdS nanoparticles on chitosan microspheres via a photochemical method with enhanced photocatalytic activity in the decolourisation of methyl orange,

Zhang Lihe, Sun Fengqiang, Zuo Yanbing, Fan Caifeng, Xu Shipu, Yang Shumin, Gu Feng Long

APPLIED CATALYSIS B-ENVIRONMENTAL, 2014,156: 293-300, IF: 6.723

15. Intermediate electrostatic field for the elongation method

Kuzniarowicz, Piotr; Liu, Kai; Aoki, Yuriko; Gu, Feng Long; Stachowicz, Anna; Korchowiec, Jacek; JOURNAL OF MOLECULAR MODELING, 2014, 20(6):2277.

16. Photochemistry-Based Method for the Fabrication of SnO2 Monolayer ordered Porous Films with Size-Tunable Surface Pores for Direct Application in Resistive-Type Gas Sensor,

Xu, Shipu; Sun, Fengqiang; Gu, Feng Long; Zuo, Yanbing; Zhang, Lihe; Fan, Caifeng; Yang, Shumin; Li, Weishan;

ACS APPLIED MATERIALS & INTERFACES, 2014, 6(2): 1251-1257.  

17. Visible-light Photocatalytic Mechanism of Bisphenol-A on Nano-Bi2O3: A combined DFT calculation and Experimental Study,

Lei Zhao,   Xin Xiao,   Liang Peng,   Feng Long Gu and   Ruiqin Zhang,

RSC Adv., 2014,4,10343-10349. IF: 3.840

18. Processes of H2 adsorption on Fe(1 1 0) surface: A density functional theory study,

Weiwei Xie, Liang Peng, Daoling Peng, Feng Long Gu, and Jun Liu,

Appl. Surf. Sci., Volume 296, 30 March 2014, Pages 47-52.

19. Theoretical Study on the Mechanism of Stereoselective Synthesis of Oxazolidinones,

Abing Duan, Liang Peng, Daoling Peng, and Feng Long Gu*

J. org. Chem. 2013, 78 (24), pp 12585–12592, IF: 4.6

20. Platinum(II)-Catalyzed Asymmetric Ring-Opening Addition of Arylboronic Acids to Oxabenzonorbornadienes,

Xuejing Pan, Guobao Huang, Yuhua Long, Xiongjun Zuo, Xuan Xu, Fenglong Gu, and Dingqiao Yang*

J. org. Chem. 2014, 79(1), 187-196, IF: 4.6

21. Effective Preconditioning for Ab Initio Ground State Energy Minimization with Non-Orthogonal Localized Molecular orbitals,

Liang Peng ; Feng Long Gu*; Weitao Yang*

Phys. Chem. Chem. Phys. 15 (37): 15518-15527 July 2013. IF: 3.829

22. Theoretical Study on the Static (Hyper)Polarizabilities of a-t-Bu-w-CN-Poly(methylphenyl)silane

Jin Li, Liang Peng , and Feng Long Gu*

Advances in Physical Chemistry, Volume 2013, Article ID 905910, 8 pages.

23. Theoretical Study on on the mechanism of reaction of CHF2 with NO2,

           Liang, Hai-long ;Chen, Guang-hui* ; Gu, Feng-long*

Comput. Theoret. Chem.  2013, 1010, 1-10. IF: 1.371

24. A modified localization scheme for the three-dimensional elongation method applied to large systems,


              Liu, Kai ; Yan, Yun-an ; Gu, Feng Long ; Aoki, Yuriko* 



          Chem. Phys. Lett. 2013,565,143-147. IF: 2.337


25. Three dimensional elongation method for large molecular calculations,


              Liu, Kai ; Peng, Liang ; Gu, Feng Long ; Aoki, Yuriko* 



          Chem. Phys. Lett. 2013,560,66-70. IF: 2.337





26. Halogen Doping Effect on Electronic Structure of Poly(methylphenyl)silane: a Theoretical Study,

Ye Suyu; Peng Liang ; Song Kesheng ; Gu Fenglong*

Acta Chimica Sinica, 2013, 71(2), 271-278.

27. Theoretical Investigation on Debromination Model of Deca-BromoDiphenyl Ester (BDE209)
Dejuan Wu, Kesheng Song, Zhanqiang Fang and Feng Long Gu*

Current Physical Chemistry, Volume 3, Number 2, April 2013, 179-186

28. How does lithium salt anion affect oxidation decomposition reaction of ethylene carbonate: A density functional theory study

Li, Tiantian ; Xing, Lidan ; Li, Weishan* ; Wang, Yating ; Xu, Mengqing ; Gu, Fenglong ; Hu, Shejun

JOURNAL OF POWER SOURCES, 244, 668-674, 2013 (Special Issue).

29. Theoretical Study on the Reaction Mechanisms of CH3O- with O-2(X-3 Sigma(-)(g)) and O-2(a(1)Delta(g)),

 Lin, Hai-xia;Liang, Hai-long;Chen, Guang-hui ;Gu, Feng-long;Liu, Wen-guang ; Ni, Shao-fei

 J. Phys. Chem. A. 2012, 116(46), 11656-11667. IF: 2.946

30. Geometry optimization for large systems by the elongation method,

         Liu, K, Inerbaev, T , Korchowiec, J , Gu FL*, Aoki, Y*,

          Theor. Chem. Acc. 2012, 131, 1277. IF: 2.162

31. Emergency remediation of simulated chromium (VI)-polluted river by nanoscale zero-valent iron: Laboratory study and numerical simulation

Xiuqi Qiu, Zhanqiang Fang *, Xiaomin Yan, Fenglong Gu, Feng Jiang,

Chemical Engineering Journal,193-194(2012):358-365.  IF: 3.473

32. Elongation method for linear scaling

Feng Long Gu and Yuriko Aoki,

AIP Conf. Proc. 1504, pp. 167-175; doi:http://dx.doi.org/10.1063/1.4771712 (9 pages)

INTERNATIONAL CONFERENCE OF COMPUTATIONAL METHODS IN SCIENCES AND ENGINEERING 2009:       (ICCMSE 2009), Date: 29 September–4 October 2009, Location: Rhodes, Greece

33. An elongation method for large systems toward bio-systems,

Yuriko Aoki* and Feng Long Gu*

Phys. Chem. Chem. Phys. 2012, 14, 7640-7668. IF: 3.829

34. Elongation method for Delocalized Nano-wires,

Yuriko Aoki* and Feng Long Gu*

Prog. Chem. 2012, 24(6), 886-909. IF:0.556

35. Reaction Mechanism of 1,4-Dimethoxy Benzene as an Overcharge Protection Additive,

LI Tian-Tian, WANG Chao-Yang, XING Li-Dan, LI Wei-Shan,* PENG Bin,XU Meng-Qing, GU Feng-Long, HU She-Jun

Acta Phys. ⁃Chim. Sin. 2012, 28 (4), 818-822

36. Intercage Electron Transfer Driven by Electric Field in Robin–Day-Type Molecules,

Yin-Feng Wang, Ying Li, Zhong-Jun Zhou, Zhi-Ru Li,* Di Wu, Jiangen Huang, and Feng Long Gu*

ChemPhysChem. 2012, 13, 756-761. IF:3.412

37. Removal mechanism of antibiotic metronidazole from aquatic solutions by using nanoscale zero-valent iron particles

Jinhong Chen, Xiuqi Qiu, Zhanqiang Fang,∗, Man Yang, Tsang Pokeung, Fenglong Gu,Wen Cheng, Bingyan Lan

Chem. Eng. J., 2012, 181-182, 113-119. IF:3.461

38. Gelification: An Effective Measure for Achieving Differently Sized Biocompatible Fe3O4 Nanocrystals through a Single Preparation Recipe,

Qiaojuan Jia, Jianfeng Zeng, Ruirui Qiao, Lihong Jing, Liang Peng, Fenglong Gu*, and Mingyuan Gao*,

J. Amer. Chem. Soc. 2011, 133(48), 19512-19523. IF:9.907

39. Highly accurate O(N) method for delocalized systems,

        Yuriko Aoki* • Oleksandr Loboda • Kai Liu •Marcin A. Makowski • Feng Long Gu*

       Theor. Chem. Acc. 2011, 130, 595-608. IF: 2.162

40. Alkali metal doping effect on static first hyperpolarizabilities of PMI chains,

Ling Zhi Kang • Talgat Inerbaev • Bernard Kirtman •Feng Long Gu*,

Theor. Chem. Acc. 2011, 130, 727-737. IF: 2.162

41. Counter-Ion Effects of A- and B-type Poly(dG)_Poly(dC) and Poly(dA)_Poly(dT) DNA by Elongation Method,

PENG XIE, KAI LIU, FENGLONG GU*, YURIKO AOKI*,

Int. J. Quantum Chem. 2011, 112(1), 230-239. IF:1.357

42. Temperature-induced two copper (II) supramolecular isomers constructed from 2-ethyl-1H-imidazole-4, 5-dicarboxlylate,

Gu, Zhi-Gang; Li, Guo-Zhen; Yin, Pei-Yi; Chen, Yue-Nan; Peng, Hui-Min; Wang, Ming-Fang; Cheng, Fang; Gu, Feng Long; Li, Wei-Shan; Cai, Yue-Peng*,

Inorg. Chem. Commun. 2011, 14(9),1479-1484. IF:1.972

43. Degradation of decabromodiphenyl ether by nano zero-valent iron immobilized in mesoporous silica microspheres,

Qiu, Xinhong; Fang, Zhanqiang*; Liang, Bin; Gu, Fenglong; Xu, Zhencheng,

JOURNAL OF HAZARDOUS MATERIALS, 2011,193,70-81. IF:4.173

44. Novel molecularly imprinted microsphere using a single chiral monomer and chirality-matching (S)-ketoprofen template,

Jiang, Jiabing; Song, Kesheng; Chen, Zhi; Zhou, Qi; Tang, Youwen*; Gu, Feng Long; Zuo, Xiongjun; Xu, Zhiguang,

JOURNAL OF CHROMATOGRAPHY A,  2011, 1218(24),3763-3770. IF:4.531

45. Theoretic Calculation for Understanding the Oxidation Process of 1,4-Dimethoxybenzene-Based Compounds as Redox Shuttles for Overcharge Protection of Lithium Ion Batteries,

Li, Tiantian; Xing, Lidan; Li, Weishan*; Peng, Bin; Xu, Mengqing; Gu, Feng Long; Hu, Shejun,

J. Phys. Chem. A. 2011, 115(19), 4988-4994. IF:2.946

46. Enantioselective Intramolecular Crossed Rauhut-Currier Reactions through Cooperative Nucleophilic Activation and Hydrogen-Bonding Catalysis: Scope and Mechanistic Insight,

Wang, Xu-Fan; Peng, Liang; An, Jing; Li, Chao; Yang, Qing-Qing; Lu, Liang-Qiu; Gu, Feng Long*; Xiao, Wen-Jing*,

Chem. Europ. J. 2011, 17(23),6484-6491. IF:5.925

47. Theoretical Study of Solvent Effect on the Structure, First Electronic Excited State, and Nonlinear Optical Properties of Substituted Stilbazolium Cations,

Inerbaev*, Talgat M.; Gu, Feng Long; Mizuseki, Hiroshi; Kawazoe, Yoshiyuki,

Int. J. Quantum Chem. 2011, 111(4), 780-787. IF:1.357

48. Imitating trumpet shells: Mobius container molecules,

Ma Fang; Wang FangFang; Li ZhiRu*; Wu Di; Li ZeSheng; Gu Feng Long*,

SCIENCE CHINA-CHEMISTRY, 2011, 54(3), 454-460. IF:1.02

49. Switching of non-helical overcrowded tetrabenzoheptafulvalene derivatives,

Luo, Jiye; Song, Kesheng; Gu, Feng Long; Miao, Qian*,

CHEMICAL SCIENCE, 2011, 2(10), 2029-2034. IF:7.525

50. Theoretical Study on Nonlinear Optical Properties of the Li+[calix[4]pyrrole]Li- Dimer, Trimer and its Polymer with Diffuse Excess Electrons,

G. -T. Yu, W. Chen, F. L. Gu*, and Y. Aoki*,

J. Comput. Chem. 2010, 31(4), 863-870. IF:4.583

51. Elongation Method: Towards Linear Scaling for Electronic Structure of Radom Polymers and Other Quasilinear Materials,

Feng Long Gu, Bernard Kirtman, and Yuriko Aoki

In book series: Challenges and Advances in Computational Chemistry and Physics: Linear-Scaling Techniques in Computational Chemistry and Physics, Vol.13, Page 175-198

Edited by R. Zalesny, M. G. Papadopoulos, P. G. Mezey, J. Leszczynski, Springer, 2011

52. Elongation Cutoff Technique at Kohn-Sham Level of Theory,

Jacek Korchowiec*, Piotr De Silva, Marcin Makowski, Feng Long Gu, and Yuriko Aoki,

Intl. J. Quantum Chem. 2010, 110, 2130-2139. IF: 1.357

53. Describing Electron Correlation Effects in the Framework of the Elongation Method-Elongation-MP2: Formalism, Implementation and Efficiency,

Marcin Makowski*, Jacek Korchowiec, Feng Long Gu, and Yuriko Aoki,

J. Comput. Chem. 2010, 31(8), 1733-1740. IF:4.583

54. How Does a Double-Cage Single Molecule Confine an Excess Electron? Unusual Intercage Excess Electron Transfer Transition,

Y. -F. Wang, Zh.- R. Li*, D. Wu, Y. Li, Ch.- Ch. Sun, and F. L. Gu*,

J. Phys. Chem. A. 2010, 114(43), 11782-11787. IF:2.946

55. Electronic Structures and Nonlinear Optical Properties of Supramolecular  Associations of Benzo-2,1,3- Chalcogendiazoles by the Elongation Method,

A. Pomogaeva, F. L. Gu*, A. Imamura, and Y. Aoki*,

Theor. Chem. Acc. 2010, 125, 453-460. IF: 2.162

56. Application of the elongation method to the electronic structure of spin-polarized molecular wire under electric field,

Y.Orimoto, F. L. Gu, J. Korchowiec, A. Imamura, and Y. Aoki*,

Theor. Chem. Acc. 2010, 125, 493-501. IF: 2.162

57. Theoretical study on nonlinear optical properties of metalloporphyrin using elongation method,

Likai Yan, A. Pomogaeva, F. L. Gu, A. Imamura, and Y. Aoki*,

Theor. Chem. Acc. 2010, 125, 511-520. IF: 2.162

58. Excess Electron is Trapped in a Large Single Molecular Cage C60F60,

Y. F. Wang, Z. -R. Li*, D. Wu, C. C. Sun, F. L. Gu*,

J. Comput. Chem. 2010, 31(1), 195-203. IF:4.583

59. Elongation method and its applications to NLO materials,

Feng Long Gu* and Yuriko Aoki

In Chemical Modelling Applications and Theory, Vol. 7, Page 89-114,

edited by M. Springborg, 2010, Royal Society of Chemistry Publishing.

60. Theoretical Investigations on Oxidative Stability of Solvents and Oxidative Decomposition Mechanism of Ethylene Carbonate for Lithium Ion Battery Use,

L. D. Xing, W. Li*, C. Y. Wang, F. L. Gu, M. Xu, C. Tan, and J. Yi,

J. Phys. Chem. B. 2009, 113(52), 16596-16602. IF: 3.696

61. Theoretical study on homoleptic mononuclear and binuclear ruthenium carbonyls Ru(CO)(n) (n=3-5) and Ru2(CO)(n) (n=8, 9),

B. Peng, F. L. Gu, X. H. Zhang, Q. Luo, Q. S. Li*

Sci. China Ser. B-Chem. 2009, 52(11), 1938-1944.

62. Proton Transfer in the Complex H3N…HCl Catalyzed by Encapsulation into a C60 Cage,

F. Ma, Z. R. Li*, H. L. Xu, Z. J. Li, D. Wu, Z. S. Li*, F. L. Gu* 

     ChemPhysChem. 2009, 10, 1112-1116. IF:3.412

63. Lithiation and Li-Doped Effects of [5]Cyclacene on the Static First Hyperpolarizability,

Hong-Liang Xu, Zhi-Ru Li*, Di Wu, Fang Ma, Zhong-Jun Li, and Feng Long Gu* 

     J. Phys. Chem. C. 2009, 113 (12), 4984-4986. IF:4.805

64. Knot-Isomers of Mobius Cyclacene: How Does the Number of Knots Influence the Structure and First Hyperpolarizability?,

H. L. Xu, Z. R. Li, Z. M. Su*, S. Muhammad, F. L. Gu*, K. Harigaya

     J. Phys. Chem. C. 2009, 113 (34), 15380-15383. IF:4.805

65. Elongation Method for Calculating Excited States of Aromatic Molecules Embedded in Polymers,

V. Pomogaev*, F. L. Gu*, A. Pomogaeva, and Y. Aoki,

Int. J. Quantum Chem. 2009, 109(6), 1328-1340. IF:1.357

66. Theoretical Study on Static (Hyper)polarizabilities for Polyimide by the Elongation Finite-Field Method,  G. -T. Yu, W. Chen, F. L. Gu*, Y. orimoto, and Y. Aoki,

Mol. Phys. 2009, 107(1), 81-87. IF:1.819

67. The Nitrogen Edge-Doped Effect on the Static First Hyperpolarizability of the Supershort Single-Walled Carbon Nanotube,

H. L. Xu, F. F. Wang, Z. R. Li*, B. Q. Wang, D. Wu, W. Chen, G. T. Yu, F. L. Gu*, Y. Aoki,

 J. Comput. Chem. 2009, 30(7), 1128-1134. IF:4.583

68. Investigation on the Electronic Structures and Nonlinear Optical Properties of Pristine Boron Nitride and BN/C Heterostructured Single-Wall Nanotubes by the Elongation Method,

W. Chen, G. -T. Yu, F. L. Gu, Y. Aoki*,

J. Phys. Chem. C. 2009, 113(19), 8447-8454.

69. Elongation Cutoff Technique Armed with Quantum Fast Multipole Method for Linear Scaling,

J. Korchowiec*, J. Lewandowski, M. Makowski, F. L. Gu, and Y. Aoki,

J. Comput. Chem. 2009, 30 (15), 2515-2525. IF:4.583

70. Investigation on Nonlinear Optical Properties of Ladder-structure Polydiacetylenes Derivatives by Using the Elongation Finite-Field Method,

W. Chen, G. -T. Yu, F. L. Gu*, and Y. Aoki,

Chem. Phys. Lett. 2009, 474(1-3), 175-179. IF: 2.337

71. Large static first and second hyperpolarizabilities dominated by excess electron transition for radical ion pair salts M-2+ TCNQ- (M = Li, Na, K),

Zong-Jun Li, Fang-Fang Wang, Zhi-Ru Li*, Hong-Liang Xu, Xu-Ri Huang, Di Wu, Wei Chen, Guang-Tao Yu, Feng Long Gu*, and Yuriko Aoki,

Phys. Chem. Chem. Phys. 2009, 11, 402-408. IF: 3.829

72. Band Structures Built by the Elongation Method,

A. Pomogaeva, M. Springborg, B. Kirtman, F. L. Gu, and Y. Aoki*,

J. Chem. Phys. 2009, 130, 194106(1-8). IF:3.333

73. Band structure built from oligomer calculations,

Anna Pomogaeva, Bernard Kirtman, Feng Long Gu*, and Yuriko Aoki*,

J. Chem. Phys. 2008, 128, 074109(1-7). IF:3.333

74. Lithium Salt Electride with an Excess Electron Pair - A Class of Nonlinear Optical Molecules for Extraordinary First Hyperpolarizability,

Fang Ma, Zhi-Ru Li*, Hong-Liang Xu, Zong-Jun Li, Ze-Sheng Li, Yuriko Aoki, and Feng Long Gu*,

J. Phys. Chem. A. 2008, 112 (45), 11462-11467. IF:2.946

75. What is the shape effect on the (Hyper)polarizabilities? A comparison study on the Mobius, normal Cyclacene, and linear nitrogen-substituted strip polyacenes,

Hong-Liang Xu, Zhi-Ru Li*, Fang-Fang Wang, Di Wu, Kikuo Harigaya, and Feng Long Gu*,

Chem. Phys. Lett. 2008, 454(4-6), 323-326. IF: 2.337

76. Structures and considerable static first hyperpolarizabilities: New organic alkalides (M+@n(6)adz)M '- (M, M ' = Li, Na, K; n=2, 3) with cation inside and anion outside of the cage complexants,

F. F. Wang, Z. R. Li*, D. Wu, B. Q. Wang, Y. Li, W. Chen, G .T. Yu, F. L. Gu*, and Y. Aoki,

J. Phys. Chem. B, 2008, 112(4), 1090-1094. IF: 3.696

77. Theoretical Studies on the Adsorption of Si and C Chains onto Unfaulted and Faulted Si(111) Surfaces,

Ruijing Zhang, Wei Quan Tian, Feng Long Gu, and Yuriko Aoki*,

J. Phys. Chem. C, 2007, 111(17), 6350-6356.

78. Efficient and accurate calculations on the electronic structure of B-type poly(dG)-poly(dc) DNA by elongation method:  First step toward the under-standing of the biological properties of aperiodic DNA,

Yuuichi orimoto, Feng Long Gu, Akira Imamura, and Yuriko Aoki*,

  J. Chem. Phys. 2007, 126, 215104(1-7). IF:3.333

79. Parallelization efficiency of the elongation method and its application to NLO design for urea crystal,

Shin-ichi Ohnishi, Feng Long Gu, Kazunari Naka, and Yuriko Aoki*, 

Comput. Lett. 2007, 3(2-4), 231-241.

80. Nonlinear optical properties of polydiacetylene with donor-acceptor substitution block,

Shin-ichi Ohnishi, Yuuichi orimoto, Feng Long Gu*, and Yuriko Aoki*,

J. Chem. Phys. 2007, 127, 084702(1-11). IF:3.333

81. Structures and Large NLO Responses of New Electrides: Li-doped Fluorocarbon Chain,

Hong-Liang Xu, Zhi-Ru Li*, Di Wu, Bing-Qiang Wang, Ying Li, Feng Long Gu*,  and Yuriko Aoki,

J. Amer. Chem. Soc. 2007, 129(10), 2967-2970.

82. Nonlinear Optical Properties of Li+(Calix[4]pyrrole)M-,(M=Li, Na and K): Alkali Anion Atomic Number Dependence,

Wei Chen, Zhi-Ru Li*, Di Wu, Ying Li, Chia-Chung Sun, Feng Long Gu*, and Yuriko Aoki,

J. Amer. Chem. Soc. (communication), 2006, 128(4), 1072-1073.

83. Elongation Method for Polymers and its Application to Nonlinear Optics,

  Feng Long Gu*, Akira Imamura, and Yuriko Aoki,

  in Atoms, Molecules and Clusters in Electric Fields: Theoretical Approaches to the

  Calculation of Electric Polarizability, 2006, Vol. 1, Page 97-177, edited by

  G. Maroulis, Imperial College Press.

84. 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,

F. L. Gu*, M. Guillaume, E. Botek, B. Champagne, F. Castet, L. Ducasse, and Y.  Aoki,

J. Compt. Method in Sci. Eng. 2006, 6, 171-188.

85. Elongation method for linear scaling SCF calculations of polymers,

J. Korchowiec*, F. L. Gu, Y. Aoki,

J. Compt. Method in Sci. Eng. 2006, 6, 189-200.

86. Efficiency and Accuracy of the Elongation Method as Applied to the Electronic Structures of Large Systems,

Marcin Makowski*, Jacek Korchowiec, Feng Long Gu, and Yuriko Aoki,

J. Comput. Chem. 2006, 27(13), 1603-1619. IF:4.583

87. What Is the Role of the Complexant in the Large First Hyperpolarizability of Sodide Systems Li(NH3)nNa (n=1,4),

Ying-Qi Jing, Zhi-Ru Li*, Di Wu, Ying Li, Bing-Qiang Wang, and Feng Long Gu*,

J. Phys. Chem. B 2006, 110(24), 11725-11729. IF: 3.696

88. Effect of the Complexant Shape on the Large First Hyperpolarizability of Alkalides Li+(NH3)4M-,

Ying-Qi Jing, Zhi-Ru Li*, Di Wu, Ying Li, Bing-Qiang Wang, Feng Long Gu*, and Yuriko Aoki,

ChemPhysChem. 2006, 7, 1759-1763. IF:3.412

89. Royal-crown-shaped electride Li3-N3-Be containing two superatoms: new knowledge on aromaticity,

Zhi-Ru Li*, Fang-Fang Wang, Di Wu, Ying Li, Wei Chen, Xiao-Ying Sun, Feng Long Gu, Yuriko Aoki,

J. Comput. Chem. 2006, 27(8), 986-993. IF:4.583

90. Binary clusters AuPt and Au6Pt: geometrical and electronic structural studies within density functional theory,

Wei Quan Tian*, Maofa Ge*, Yuriko Aoki, Feng Long Gu, and Toshiki Yamada,

J. Phys. Chem. A, 2006 , 110(19), 6285-6293. IF:2.946

 

 

(1) 2005年以前其余论著

91. Elongation method at Restricted Open-Shell Hartree-Fock Level of Theory,

  Jacek Korchowiec*, Feng Long Gu, Yuriko Aoki,

  Intl. J. Quantum Chem. 2005, 105(6), 875-882. IF: 1.357

92. The structure and the large nonlinear optical properties of Li@Calix[4]pyrrole,

  Wei Chen, Zhi-Ru Li*, Di Wu, Ying Li, Chia-Chung Sun, and Feng Long Gu,

  J. Amer. Chem. Soc. 2005, 127(31), 10977-10981.

93. Bimetallic clusters Pt6Au: geometrical and electronic structure within density functional theory,

  W. Q. Tian*, M. Ge*, F. L. Gu, and Y. Aoki, 

  J. Phys. Chem. A, 2005, 109(43), 9860-9866. IF:2.946

94. Performance of the elongation method for large systems, 

Yuriko Aoki, Marcin Makowski, and Feng Long Gu,

 Lecture Series on Computer and Computational Sciences (2005), 4 A (Advances in Computational Methods in Sciences and Engineering), 699-702.

95. Elongation Method with Cut-off Technique for Linear SCF Scaling,

  Jacek Korchowiec, Feng Long Gu, Akira Imamura, Bernard Kirtman*, and Yuriko Aoki,

  Intl. J. Quantum Chem. 2005, 102(5), 785-794. IF: 1.357

96. A New Localization Scheme for the Elongation Method,

  Feng Long Gu*, Yuriko Aoki, Jacek Korchowiec, Akira Imamura, and Bernard Kirtman,

  J. Chem. Phys. 2004, 121(21), 10385-10391. IF:3.333

97. The static polarizability and first hyperpolarizability of the water trimer anion: ab initio study,

  W. Chen, Z. R. Li*, D. Wu, F. L. Gu, X. Y. Hao, B. Q. Wang, R. J. Li, and C. C. Sun,

  J. Chem. Phys. 2004, 121(21), 10489-10494. IF:3.333

98. Study on the optical and magnetic properties of C48N12 azafullerene isomers,

  Feng Long Gu*, Zhongfang Chen, Haijun Jiao, Wei Quan Tian, Yuriko Aoki, Walter Thiel, and Paul von Ragu Schleyer,

  Phys. Chem. Chem. Phys. 2004, 6, 4566-4570. IF: 3.829

99. Calculation of Static (hyper)Polarizabilities for Pi-Conjugated Donor/Acceptor Molecules and Block Copolymers by the Elongation Finite-Field Method, 

  S. Ohnishi, F. L. Gu, K. Naka, A. Imamura, B. Kirtman*, and Y. Aoki,

  J. Phys. Chem. A, 2004, 108(40), 8478-8484. IF:2.946

100. Evaluation of Nonlinear Susceptibilities of 3-Methyl-4-nitropyridine 1-oxide Crystal: An Application of the Elongation Method to Nonlinear Optical Properties, 

  F. L. Gu, B. Champagne, and Y. Aoki,

  Lecture Series on Computer and Computational Sciences, 2004, 1, 779-782.

101. Elongation Method at Semi-empirical and ab initio Levels for Large Systems, 

  Y. Aoki, F. L. Gu, and J. Korchowiec,  

  Lecture Series on Computer and Computational Sciences, 2004, 1, 775-778. 

102. Application of the elongation method to nonlinear optical properties: finite field approach for calculating static electric (hyper)polarizabilities, 

  F. L. Gu*, Y. Aoki, A. Imamura, D. M. Bishop*, and B. Kirtman,

  Mol. Phys. 2003, 101(10), 1487-1494. IF:1.819

103. Pseudo linear-dependence and long-range interaction effects on the polarizability and hyperpolarizabilities of stereoregular polymers,

  B. Champagne*, D. Jacquemin, F. L. Gu, Y. Aoki, B. Kirtman, and D. M. Bishop,

  Chem. Phys. Lett. 2003, 373, 539-549. IF: 2.337

104. Crystal orbital calculation of coupled Hartree-Fock dynamic (hyper)polarizabilities for polydiacetylene and polybutatriene,

Feng Long Gu*, Yuriko Aoki, and David M. Bishop,

  J. Chem. Phys. 2002, 117(1), 385-395. IF:3.333

105. Coupled-perturbed Hartree-Fock treatment of infinite periodic systems: application to polarizabilities and hyperpolarizabilities of polydiacetylene, polybutatriene and interacting pairs of polyacetylene chains,

  B. Kirtman, B. Champagne*, F. L. Gu, and D. M. Bishop,

  Int. J. Quantum Chem. (Special Issue for Löwdin), 2002, 90(2), 709-718.  IF:1.357

106. Crystal orbital calculation of coupled Hartree-Fock dynamic (hyper)polarizabilities for prototype p-conjugated polymers,

  F. L. Gu, D. M. Bishop, and B. Kirtman,

  J. Chem. Phys. 2001, 115(22), 10548-10556. IF:3.333

107. Coupled-perturbed Hartree-Fock Theory for Infinite Periodic Systems: Calculation of   Static Polarizabilites of (LiH)n, (FH)n, (H2O)n, (CNH)n, and (CH=CH)n,

  David M. Bishop, Feng Long Gu, and Bernard Kirtman,

  J. Chem. Phys. 2001, 114(17), 7633-7643. IF:3.333

citations:  67(50)

108. Extension of Genkin and Mednis theory: coupled Hartree-Fock polarizabilities and hyperpolarizabilities of finite periodic systems:  I. Theory,

  B. Kirtman, F. L. Gu, and D. M. Bishop, 

  J. Chem. Phys. 2000, 113(3), 1294-1309. IF:3.333

109. Ab initio and semi-empirical studies of the static polarizability and the second hyperpolarizability of diamond: finite Td symmetry models from CH4 to C281H172, 

  David M. Bishop* and Feng Long Gu,

  Chem. Phys. Lett. 2000, 317, 322-329. IF: 2.337

110. Response to "Comment on `Calculation of ab initio dynamic hyperpolarizabilities of polymers' " [J. Chem. Phys. 112, 1616 (2000)],

  Peter Otto, Feng Long Gu, and Janos Ladik*,

  J. Chem. Phys. 2000, 112(3), 1618. IF:3.333

111. Calculation of ab initio dynamic hyperpolarizabilities of polymers,

  Peter Otto, Feng Long Gu, and Janos Ladik,

  J. Chem. Phys. 1999, 110(5), 2717-2726. IF:3.333

112. Structure and Stability of B13+ Clusters,

  Feng Long Gu, Xiaomei Yang, Auchin Tang, Haijun Jiao, and Paul von Rague Schleyer*, 

  J. Compt. Chem. 1998, 19(2), 203-214.

113. Calculation of ab initio dynamic polarizabilities of conjugated polymers. I. Polyacetylene with interchain interaction,

  Peter Otto*, Feng Long Gu, and Janos Ladik,

  Synth. Met. 1998, 93, 161-167.

114. Stable structure of boron cationic cluster B13+,

  Xuguang Hu, Feng Long Gu, and Qianshu Li,

  Prog. Nat. Sci. 1998, 8, 57-62.

115. Static and dynamic polarizabilities and first hyperpolarizabilities for CH4, CF4, and CCl4, 

  D. M. Bishop*, F. L. Gu, and S. M. Cybulski,

  J. Chem. Phys. 1998, 109(19), 8407-8415. IF:3.333

116. Calculated Properties of Cationic Phosphorus Clusters P2n+1+ with n=3, 4, 5, and 6,

  J. N. Feng, M. Cui, X. R. Huang, P. Otto*, and F. L. Gu, 

  J. Mol. Struct. (THEOCHEM), 1998, 425, 201-206.

117. Calculation of Frequency-Dependent Polarizabilities of Quasi-One-Dimensional Polymers,

  Feng Long Gu*, Peter Otto and Janos Ladik, 

  J. Mol. Model. 1997, 3, 182-192.

118. Study on the Structure and Stability of B32 and B32H32 with Ih symmetry,

  Feng Long Gu, Qian-Shu Li, and Au-Chin Tang,

  Ch. J. Chem. 1996, 14, 14-19.

119. Study on the Structure and Stability of C32 and C32H32 with Oh symmetry,

  Feng Long Gu, Qian-Shu Li, and Au-Chin Tang,

  ACTA CHIMICA SINICA, 1995, 53, 942-946. 

120. Quantum Chemistry Study on B14, B142- and B14H142-,

  Qian Shu Li, Feng Long Gu, and Au Chin Tang,

  Intl. J. Quantum Chem. 1994, 50, 173-179. IF: 1.357