天然气化工,新材料,石油炼制,石油化工,精细化工

应用量子化学，配合物非线性光学材料

DFT;Density Functional Theory;Nonlinear Optical Property;Nlo Property;Electronic Structure;Second-order Nlo Property;Crystal Structure;Redox;Charge Transfer;Photoluminescence

1. Synthesis, Crystal Structure and Photoluminescent Properties of an Aromatic Bridged Schiff Base Ligand and Its Zinc Complex
Tianzhi Yu; Kai Zhang; Yuling Zhao; Changhui Yang; Hui Zhang; Long Qian; Duowang Fan; Wenkui Dong; Lili Chen; Yongqing Qiu
Inorganica Chimica Acta, 2007

2. The Excess Electron in a Boron Nitride Nanotube: Pyramidal NBO Charge Distribution and Remarkable First Hyperpolarizability
Rong-Lin Zhong; Hong-Liang Xu; Shi-Ling Sun; Yong-Qing Qiu; Zhong-Min Su
Chemistry - A European Journal, 2012

3. Theoretical Interpretation of Different Nanotube Morphologies among Group III (B, Al, Ga) Nitrides
M Zhang; ZM Su; LK Yan; YQ Qiu; GH Chen; RS Wang
Chemical Physics Letters, 2005

4. DFT study on second-order nonlinear optical properties of a series of mono Schiff-base M(II) (M = Ni, Pd, Pt) complexes
Chun-Guang Liu; Yong-Qing Qiu; Shi-Ling Sun; Hui Chen; Na Li; Zhong-Min Su
Chemical Physics Letters, 2006

5. Redox Control of Ferrocene-Based Complexes with Systematically Extended Π-Conjugated Connectors: Switchable and Tailorable Second Order Nonlinear Optics.
Wen-Yong Wang; Na-Na Ma; Shi-Ling Sun; Yong-Qing Qiu
Physical Chemistry Chemical Physics, 2014

6. Second-Order Nonlinear Optical Response of Electron Donor–Acceptor Hybrids Formed Between Corannulene and Metallofullerenes
Li Wang; Wen-Yong Wang; Yong-Qing Qiu; Hui-Zhe Lu
JOURNAL OF PHYSICAL CHEMISTRY C, 2015

7. Theoretical Study on the Relationship Between Spin Multiplicity Effects and Nonlinear Optical Properties of the Pyrrole Radical (C4H4N·)
Yong-Qing Qiu; Hong-Ling Fan; Shi-Ling Sun; Chun-Guang Liu; Zhong-Min Su
The Journal of Physical Chemistry A, 2007

8. DFT Studies on Second-Order Nonlinear Optical Properties of Mono (salicylaldiminato) Nickel(II) Polyenyl Schiff Base Metal Complexes
Chun-Guang Liu; Yong-Qing Qiu; Shi-Ling Sun; Na Li; Guo-Chun Yang; Zhong-Min Su
Chemical Physics Letters, 2007

9. Impact of Redox Stimuli on Ferrocene–Buckybowl Complexes: Switchable Optoelectronic and Nonlinear Optical Properties
Wen-Yong Wang; Na-Na Ma; Shi-Ling Sun; Yong-Qing Qiu
Organometallics, 2014

10. Theoretical Design and Characterization of Pyridalthiadiazole-Based Chromophores with Fast Charge Transfer at Donor/Acceptor Interface Toward Small Molecule Organic Photovoltaics
Shuang-Bao Li; Yu-Ai Duan; Yun Geng; Hong-Ze Gao; Yong-Qing Qiu; Zhong-Min Su
RSC ADVANCES, 2015