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1

Computational study on the molecular structures and photoelectron spectra of bimetallic oxide clusters (M=V, Nb, Ta)

Chen, Wen-Jie, Zhang, Chang-Fu, Zhang, Xian-Hui, Zhang, Yong-Fan, Huang, Xin

Journal:

Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy

Year:

2013

Language:

english

File:

PDF, 1.70 MB

english, 2013

2

The reactivity of stoichiometric tungsten oxide clusters towards carbon monoxide: the effects of cluster sizes and charge states

Lin, Shu-Juan, Cheng, Jing, Zhang, Chang-Fu, Wang, Bin, Zhang, Yong-Fan, Huang, Xin

Journal:

Physical Chemistry Chemical Physics

Year:

2015

Language:

english

File:

PDF, 2.64 MB

english, 2015

3

ChemInform Abstract: Pb2B5O9I: An Iodide Borate with Strong Second Harmonic Generation.

Yi-Zhi Huang, Li-Ming Wu, Xin-Tao Wu, Long-Hua Li, Ling Chen, Yong-Fan Zhang

Journal:

Year:

2010

Language:

english

File:

PDF, 23 KB

english, 2010

4

A density functional study on the electronic structures of TiN solid

Li Jun-Qian, Zhang Yong-Fan

Journal:

Chinese Journal of Chemistry

Year:

2000

Language:

english

File:

PDF, 546 KB

english, 2000

5

Conversion of N2O to N2 on MgO (001) surface with vacancy: A DFT study

Yi-Jun Xu, Jun-Qian Li, Yong-Fan Zhang

Journal:

Chinese Journal of Chemistry

Year:

2003

Language:

english

File:

PDF, 669 KB

english, 2003

6

Synthesis and Characterization of Two Silver Iodides with One- and Three-Dimensional Hybrid Structures Constructed From Ag···Ag Interactions and Organic Templates

Hao-Hong Li, Zhi-Rong Chen, Jun-Qian Li, Chang-Cang Huang, Yong-Fan Zhang, Gui-Xiao Jia

Journal:

European Journal of Inorganic Chemistry

Year:

2006

Language:

english

File:

PDF, 297 KB

english, 2006

7

Neutron diffraction study of the nitride YTiFe11Nx

Ying-chang Yang, Xiao-dong Zhang, Lin-shu Kong, Qi Pan, Sen-lin Ge, Ji-lian Yang, Yong-fan Ding, Bai-sheng Zhang, Chun-tang Ye, Lan Jin

Journal:

Solid State Communications

Year:

1991

Language:

english

File:

PDF, 282 KB

english, 1991

8

Magnetic properties of Si-substituted Y2Fe17

Chin Lin, Yun-Xi Sun, Zun-Xiao Liu, Hong-Wei Jiang, Gang Jiang, Ji-Lian Yang, Bai-Shen Zhang, Yong-Fan Ding

Journal:

Solid State Communications

Year:

1992

Language:

english

File:

PDF, 166 KB

english, 1992

9

Neutron diffraction study of Y2Fe14BN1−δ

Xiao-dong Zhang, Qi Pan, Sen-lin Ge, Ying-chang Yang, Ji-lian Yang, Yong-fan Ding, Bai-sheng Zhang, Chun-tang Ye, Lan Jin

Journal:

Solid State Communications

Year:

1992

Language:

english

File:

PDF, 273 KB

english, 1992

10

First-principles calculations of ethanethiol adsorption and decomposition on GaN (0 0 0 1) surface

Chun-Li Hu, Yong Chen, Jun-Qian Li, Yong-Fan Zhang

Journal:

Applied Surface Science

Year:

2008

Language:

english

File:

PDF, 1.23 MB

english, 2008

11

Cluster models study of CH2O adsorption and dissociation at defect sites of MgO (0 0 1) surface

Yi-Jun Xu, Yong-Fan Zhang, Nai-Xia Lu, Jun-Qian Li

Journal:

Physica B: Condensed Matter

Year:

2004

Language:

english

File:

PDF, 367 KB

english, 2004

12

Pressure induced reactivity change on the side-wall of a carbon nanotube: A case study on the addition of singlet O2

Yong-fan Zhang, Zhi-feng Liu

Journal:

Year:

2006

Language:

english

File:

PDF, 451 KB

english, 2006

13

Investigating the role of cationic vacancy on the MgO (0 0 1) defect surface: Embedded cluster models study

Yi-Jun Xu, Yong-Fan Zhang, Jun-Qian Li

Journal:

Chemical Physics

Year:

2005

Language:

english

File:

PDF, 491 KB

english, 2005

14

The interaction of X2 (X = F, Cl, and Br) with active sites of graphite

Yi-Jun Xu, Yong-Fan Zhang, Jun-Qian Li

Journal:

Chemical Physics Letters

Year:

2006

Language:

english

File:

PDF, 313 KB

english, 2006

15

Theoretical study of the hydroboration reaction of disilenes with borane

Yi-Jun Xu, Yong-Fan Zhang, Jun-Qian Li

Journal:

Chemical Physics Letters

Year:

2006

Language:

english

File:

PDF, 606 KB

english, 2006

16

A DFT study of O2 adsorption on periodic GaN (0 0 0 1) and surfaces

Chun-Li Hu, Jun-Qian Li, Yong-Fan Zhang, Xiao-Lin Hu, Nai-Xia Lu, Yong Chen

Journal:

Chemical Physics Letters

Year:

2006

Language:

english

File:

PDF, 391 KB

english, 2006

17

First-principles calculations of N2O adsorption and decomposition on GaN (0 0 0 1) surface

Chun-Li Hu, Yong Chen, Jun-Qian Li, Yong-Fan Zhang

Journal:

Chemical Physics Letters

Year:

2007

Language:

english

File:

PDF, 432 KB

english, 2007

18

Theoretical study of O2 adsorption and reactivity on single-walled boron nitride nanotubes

Yong Chen, Chun-Li Hu, Jun-Qian Li, Gui-Xiao Jia, Yong-Fan Zhang

Journal:

Chemical Physics Letters

Year:

2007

Language:

english

File:

PDF, 541 KB

english, 2007

19

Time-dependent density functional theory study on spectrum properties of Mg-doped GaN

Xiao-Lin Hu, Jun-Qian Li, Yong-Fan Zhang, Yi Li, Chun-Li Hu, Kai-Ning Ding

Journal:

Chemical Physics Letters

Year:

2009

Language:

english

File:

PDF, 645 KB

english, 2009

20

Synthesis of the first 1,3-disubstituted 1,3-butadienyl heteroannular bridged [4]ferrocenophane

Kai-Qiang Wu, Li-Li Xie, Yong-Fan Zhang, Feng-Bo Xu, Yao-Feng Yuan

Journal:

Journal of Organometallic Chemistry

Year:

2011

Language:

english

File:

PDF, 473 KB

english, 2011

21

Theoretical study of O2 adsorption on GaN surfaces

Lu Nai-Xia, Li Jun-Qian, Xu Yi-Jun, Chen Wen-Kai, Zhang Yong-Fan

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2004

Language:

english

File:

PDF, 177 KB

english, 2004

22

Effect of halogen displacements on the exchange coupling in methyloxo-bridged binuclear copper (II) complexes: a density functional study

Xiang Sheng-Chang, Li Jun-Qian, Zhang Yong-Fan

Journal:

Chemical Physics Letters

Year:

2003

Language:

english

File:

PDF, 207 KB

english, 2003

23

Cl2 adsorption on MgO(001) surface supported sodium monolayers: a density functional theory study

Jun-Qian Li, Yi-Jun Xu, Yong-Fan Zhang

Journal:

Solid State Communications

Year:

2003

Language:

english

File:

PDF, 202 KB

english, 2003

24

A reasonable criterion of reactivities at the defective region of single-walled carbon nanotubes

Gui-Xiao Jia, Jun-Qian Li, Lin-Gang Chen, Yi Li, Kai-Ning Ding, Yong-Fan Zhang

Journal:

International Journal of Quantum Chemistry

Year:

2009

Language:

english

File:

PDF, 379 KB

english, 2009

25

Theoretical analysis on yellow emission of gallium nitride with vacancy defects or impurities

Xiao-Lin Hu, Jun-Qian Li, Yong-Fan Zhang, Hao-Hong Li, Yi Li

Journal:

Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta)

Year:

2009

Language:

english

File:

PDF, 273 KB

english, 2009

26

Electronic Properties and Chemical Bonding of O-Rich Clusters MM′O7−(M, M′

Xu-Min Zhao, Wen-Jie Chen, Xian-Hui Zhang, Wen-Bin Liu, Yong-Fan Zhang, Xin Huang

Journal:

Journal of Cluster Science

Year:

2011

Language:

english

File:

PDF, 1.71 MB

english, 2011

27

Density functional theory study on electronic structure of N-doped In2O3

San-bing Liu, Jun-qian Li, Yong-fan Zhang, Xiang-lan Xu, Zhan-hong Chen

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2008

Language:

english

File:

PDF, 250 KB

english, 2008

28

Oxidation of Zigzag Carbon Nanotubes by Singlet O2: Dependence on the Tube Diameter and the Electronic Structure

Zhang, Yong-fan, Liu, Zhi-feng

Journal:

Journal of Physical Chemistry B

Year:

2004

Language:

english

File:

PDF, 268 KB

english, 2004

29

ChemInform Abstract: Strong Kleinman-Forbidden Second Harmonic Generation in Chiral Sulfide: La4InSbS9.

Hua-Jun Zhao, Yong-Fan Zhang, Ling Chen

Journal:

Year:

2012

Language:

english

File:

PDF, 23 KB

english, 2012

30

A density functional study on the electronic structures of TiX (X=C, N, O). Part I. The electronic structures and bonding properties of TiN bulk and (001) surface

Jun-Qian Li, Yong-Fan Zhang, Sheng-Chang Xiang, Ying-Nan Chiu

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2000

Language:

english

File:

PDF, 146 KB

english, 2000

31

A density functional study on the electronic structures of TiX (X=C, N, O). Part II. Investigations on the electronic structures of TiC bulk and surfaces

Yong-Fan Zhang, Jun-Qian Li, Li-Ming Wu

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2000

Language:

english

File:

PDF, 289 KB

english, 2000

32

An ab initio study on the chemical bond and the mechanism of cluster formation of the tungsten-sulfur clusters

Jun-Qian Li, Yong-Fan Zhang, Zun-Xing Huang, Li-Ming Wu, Li-Xin Zhou, Shao-Fang Lu

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1998

Language:

english

File:

PDF, 718 KB

english, 1998

33

Solvent- and anion-controlled photochromism of viologen-based metal–organic hybrid materials

Sun, Jian-Ke, Wang, Peng, Yao, Qing-Xia, Chen, Yong-Juan, Li, Zhao-Hui, Zhang, Yong-Fan, Wu, Li-Ming, Zhang, Jie

Journal:

Journal of Materials Chemistry

Year:

2012

Language:

english

File:

PDF, 697 KB

english, 2012

34

First-principles investigation of H2O on HfO2 (110) surface

Li, Lu, Huang, Xin, Zhang, Yong-Fan, Guo, Xin, Chen, Wen-Kai

Journal:

Applied Surface Science

Year:

2013

Language:

english

File:

PDF, 1.51 MB

english, 2013

35

Probing the Electronic Properties of W 3 O x –/0 ( x = 0–2) and W 32– Clusters: The Aromaticity of W 3 and W 32–

Lin, Shu-Juan, Zhang, Xian-Hui, Xu, Lei, Wang, Bin, Zhang, Yong-Fan, Huang, Xin

Journal:

Journal of Physical Chemistry A

Year:

2013

Language:

english

File:

PDF, 427 KB

english, 2013

36

Probing the Smallest Molecular Model of MoS 2 Catalyst: S 2 Units in the MoS n –/0 ( n = 1–5) Clusters

Wang, Bin, Wu, Ni, Zhang, Xiao-Bin, Huang, Xin, Zhang, Yong-Fan, Chen, Wen-Kai, Ding, Kai-Ning

Journal:

Journal of Physical Chemistry A

Year:

2013

Language:

english

File:

PDF, 573 KB

english, 2013

37

THE NEUTRON DIFFRACTION STUDY ON Dy 2 Fe 17 C 0.5

YANG, JI-LIAN, ZHANG, BAI-SHENG, DING, YONG-FAN, YE, CHUN-TANG, LIN, CHIN, JIANG, HONG-WEI

Journal:

Modern Physics Letters B

Year:

1992

File:

PDF, 193 KB

1992

38

From Antiferromagnetic to Ferromagnetic Interaction in Cyanido-Bridged Fe(III)–Ru(II)–Fe(III) Complexes by Change of the Central Diamagnetic Cyanido-Metal Geometry

Ma, Xiao, Hu, Sheng-Min, Tan, Chun-Hong, Zhang, Yong-Fan, Zhang, Xu-Dong, Sheng, Tian-Lu, Wu, Xin-Tao

Journal:

Inorganic Chemistry

Year:

2013

Language:

english

File:

PDF, 1.88 MB

english, 2013

39

Selective Oxidation of the TiC(001) Surface by O 2 : Determined by the Surface States

Zhang, Yong-fan, Li, Jun-qian, Liu, Zhi-feng

Journal:

Journal of Physical Chemistry B

Year:

2004

Language:

english

File:

PDF, 628 KB

english, 2004

40

SiC 2 Siligraphene and Nanotubes: Novel Donor Materials in Excitonic Solar Cells

Zhou, Liu-Jiang, Zhang, Yong-Fan, Wu, Li-Ming

Journal:

Year:

2013

Language:

english

File:

PDF, 2.54 MB

english, 2013

41

First-principles study of the local structure and crystal field of Yb 2+ in sodium and potassium halides

Wen, Jun, Duan, Chang-Kui, Yin, Min, Orlovskii, Yu. V., Xia, Shang-Da, Zhang, Yong-Fan

Journal:

Chinese Physics B

Year:

2012

Language:

english

File:

PDF, 507 KB

english, 2012

42

A comparative study of CO catalytic oxidation on Pd-anchored graphene oxide and Pd-embedded vacancy graphene

Jia, Tian-Tian, Lu, Chun-Hai, Zhang, Yong-Fan, Chen, Wen-kai

Journal:

Journal of Nanoparticle Research

Year:

2014

Language:

english

File:

PDF, 1.36 MB

english, 2014

43

Group VB transition metal oxide clusters M4On−/0(M

Lin, Shu-Juan, Gong, Wei-Chao, Wang, Ling-Fei, Liu, Wen-Bin, Zhao, Bo-Cun, Wang, Bin, Zhang, Yong-Fan, Huang, Xin

Journal:

Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta)

Year:

2014

Language:

english

File:

PDF, 2.41 MB

english, 2014

44

Effects of N-doping concentration on graphene structures and properties

Yin, Wei, Jia, Tian-Tian, Guo, Xin, Huang, Xin, Zhang, Yong-Fan, Chen, Wen-Kai

Journal:

Chemical Physics Letters

Year:

2013

Language:

english

File:

PDF, 1.28 MB

english, 2013

45

Theoretical studies on the electronic structures and photoelectron spectra of tri-rhenium oxide clusters: Re3

Zhou, Qi, Gong, Wei-Chao, Xie, Lu, Zheng, Cun-Gong, Zhang, Wei, Wang, Bin, Zhang, Yong-Fan, Huang, Xin

Journal:

Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy

Year:

2014

Language:

english

File:

PDF, 1.97 MB

english, 2014

46

On the structural and electronic properties of hexanuclear vanadium oxide clusters V6On−/0 (n=12–15): Is V6O12 cluster planar or cage-like?

Wang, Ling-Fei, Xie, Lu, Fang, Hong-Ling, Li, Yun-Fei, Zhang, Xiao-Bin, Wang, Bin, Zhang, Yong-Fan, Huang, Xin

Journal:

Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy

Year:

2014

Language:

english

File:

PDF, 2.44 MB

english, 2014

47

Oxidation of Pdn (n=1–5) clusters on single vacancy graphene: A first-principles study

Jia, Tian-Tian, Lu, Chun-Hai, Ding, Kai-Ning, Zhang, Yong-Fan, Chen, Wen-Kai

Journal:

Computational and Theoretical Chemistry

Year:

2013

Language:

english

File:

PDF, 1.96 MB

english, 2013

48

Strong Kleinman-Forbidden Second Harmonic Generation in Chiral Sulfide: La 4 InSbS 9

Zhao, Hua-Jun, Zhang, Yong-Fan, Chen, Ling

Journal:

Journal of the American Chemical Society

Year:

2012

Language:

english

File:

PDF, 1.08 MB

english, 2012

49

A New Type of Hybrid Magnetic Semiconductor Based upon Polymeric Iodoplumbate and Metal−Organic Complexes as Templates

Zhang,, Xiang, Sheng-Chang, Zhang, Yong-Fan, Wu, A-Qing, Cai, Li-Zhen, Guo,, Huang, Jin-Shun

Journal:

Inorganic Chemistry

Year:

2006

Language:

english

File:

PDF, 229 KB

english, 2006

50

Organic Functionalization of Diamond (100) by Addition Reactions of Carbene, Silylene, and Germylene: A Theoretical Prediction

Xu, Yi-Jun, Zhang, Yong-Fan, Li, Jun-Qian

Journal:

Journal of Organic Chemistry

Year:

2005

Language:

english

File:

PDF, 182 KB

english, 2005

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