Hai-Shun Jia: search on Z-Library

The world's largest scientific articles store. 70,000,000+ articles for free.

Don't use scam websites

1

Ligand Effects on Structures and Spectroscopic Properties of Pyridine-2-aldoxime Complexes of Re(CO)3+: DFT/TDDFT Theoretical Studies

Zhang, Ting-Ting, Jia, Jian-Feng, Ren, Ying, Wu, Hai-Shun

Journal:

Journal of Physical Chemistry A

Year:

2011

Language:

english

File:

PDF, 1.76 MB

english, 2011

2

Non-plasmonic Metal Nanoparticles as Visible Light Photocatalysts for Selective Oxidation of Aliphatic Alcohols with Molecular Oxygen at Near Ambient Conditions

Tana, Tana, Guo, Xiao-Wei, Xiao, Qi, Huang, Yiming, Sarina, Sarina, Christopher, Phillip, Jia, Jianfen, Wu, Hai-Shun, Zhu, Huaiyong

Journal:

Chemical Communications

Year:

2016

Language:

english

File:

PDF, 915 KB

english, 2016

3

The effect of interstitial boron on the mechanisms of acetylene hydrogenation catalyzed by Pd6: A DFT study

Wang, Jianfeng, Hao, Wenshu, Ma, Li-Juan, Jia, Jianfeng, Wu, Hai-Shun

Journal:

Computational and Theoretical Chemistry

Year:

2019

Language:

english

File:

PDF, 5.57 MB

english, 2019

4

Thermodynamics and Kinetics of Gas-Phase CO Oxidation on the Scandium Monoxide Carbonyl Complexes

Liu, Zhiling, Hou, Lina, Li, Ya, Li, Gang, Qin, Zhengbo, Wu, Hai-Shun, Jia, Jianfeng, Xie, Hua, Tang, Zichao

Journal:

Journal of Physical Chemistry A

Year:

2020

Language:

english

File:

PDF, 2.86 MB

english, 2020

5

Structure and Stability of (HBNH)n Clusters

Hong Wang, Hai-Shun Wu, Jian-Feng Jia

Journal:

Chinese Journal of Chemistry

Year:

2006

Language:

english

File:

PDF, 260 KB

english, 2006

6

Structure and Stability of Endohedral Complexes X@(HBNH)12

Hong Wang, Jian-Feng Jia, Hai-Shun Wu

Journal:

Chinese Journal of Chemistry

Year:

2006

Language:

english

File:

PDF, 97 KB

english, 2006

7

Ab initio investigation of hydrogenation of (BN)12

Jian-Feng Jia, Hong Wang, Xiao-Qin Pei, Hai-Shun Wu

Journal:

Applied Surface Science

Year:

2007

Language:

english

File:

PDF, 449 KB

english, 2007

8

The structure and electronic property of BN nanotube

Jian-Feng Jia, Hai-Shun Wu, Haijun Jiao

Journal:

Physica B: Condensed Matter

Year:

2006

Language:

english

File:

PDF, 332 KB

english, 2006

9

Structure and stability of (ClBNH)n clusters

Hong Wang, Jian-Feng Jia, Xiao-Qin Pei, Hai-Shun Wu

Journal:

Chemical Physics Letters

Year:

2006

Language:

english

File:

PDF, 370 KB

english, 2006

10

A Ru(II) complex with 2-(4-(methylsulfonyl)phenyl)-1H-imidazo[4,5-f][1,10]phenanthroline: Synthesis, characterization, and acid–base and DNA-binding properties

Jie Gao, Zhi-Ping Wang, Cui-Li Yuan, Hai-Shun Jia, Ke-Zhi Wang

Journal:

Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy

Year:

2011

Language:

english

File:

PDF, 1.15 MB

english, 2011

11

Density functional theory studies on the structure, electronic state and photoelectron spectroscopy of (GaP)n− (n = 7–9) clusters

Cai-Hong Guo, Jian-Feng Jia, Fu-Qiang Zhang, Hai-Shun Wu

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2008

Language:

english

File:

PDF, 721 KB

english, 2008

12

Ab initio investigation of hydrogenation of endohedral X@(BN)16 complexes (X = Li+, Na+, K+, Mg2+, Ne, O2−, S2−, F−, Cl−)

Xiao-Ying Cui, Jian-Feng Jia, Bin-Sheng Yang, Pin Yang, Hai-Shun Wu

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2010

Language:

english

File:

PDF, 606 KB

english, 2010

13

First-principles study of structural, electronic and magnetic properties of Co13−nMn (n = 1, 2, M = Mn, V and Al) clusters

Jin Lv, Fu-Qiang Zhang, Jian-Feng Jia, Xiao-Hong Xu, Hai-Shun Wu

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2010

Language:

english

File:

PDF, 1.42 MB

english, 2010

14

Localized and delocalized perfluorosemibullvalenes

Hai-Shun Wu, Jianfeng Jia, Haijun Jiao

Journal:

Journal of Molecular Modeling

Year:

2007

Language:

english

File:

PDF, 117 KB

english, 2007

15

Theoretical study on the mechanism of nickel(0)-mediated coupling between carbon dioxide and epoxyethane

Cai-Hong Guo, Xian-Ming Zhang, Jian-Feng Jia, Hai-Shun Wu

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2009

Language:

english

File:

PDF, 1.40 MB

english, 2009

16

Computational studies on the injection, transport, absorption, and phosphoresce properties of a series of cationic iridium (III) complexes [Ir(C∧N)2(L)2]+ (C∧N = ppy, tpy, dfppy, bzq)

Ting-Ting Zhang, Xiao-Xia Qi, Jianfeng Jia, Hai-Shun Wu

Journal:

International Journal of Quantum Chemistry

Year:

2012

Language:

english

File:

PDF, 1.05 MB

english, 2012

17

Structural, electronic and magnetic properties of ConRh (n=1–8) clusters from density functional calculations

Jin Lv, Xi Bai, Jian-Feng Jia, Xiao-Hong Xu, Hai-Shun Wu

Journal:

Physica B: Condensed Matter

Year:

2012

Language:

english

File:

PDF, 1.22 MB

english, 2012

18

Theoretical studies of COOH group effect on the performance of rhenium (I) tricarbonyl complexes with bispyridine sulfur-rich core ligand as dyes in DSSC

Zhang, Ting-Ting, Jia, Jianfeng, Wu, Hai-Shun

Journal:

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

Year:

2012

Language:

english

File:

PDF, 468 KB

english, 2012

19

A computational study on the chemical fixation of carbon dioxide with 2-aminobenzonitrile catalyzed by 1-butyl-3-methyl imidazolium hydroxide ionic liquids

Ying Ren, Ting-Ting Meng, Jianfeng Jia, Hai-Shun Wu

Journal:

Computational and Theoretical Chemistry

Year:

2011

Language:

english

File:

PDF, 1.35 MB

english, 2011

20

The generalized block-localized wavefunction method: A case study on the conformational preference and C–O rotational barrier of formic acid

Jia, Jian-Feng, Wu, Hai-Shun, Mo, Yirong

Journal:

The Journal of Chemical Physics

Year:

2012

Language:

english

File:

PDF, 854 KB

english, 2012

21

Elucidation of the Forces Governing the Stereochemistry of Biphenyl

Jia, Jianfeng, Wu, Hai-Shun, Chen, Zhenhua, Mo, Yirong

Journal:

European Journal of Organic Chemistry

Year:

2013

Language:

english

File:

PDF, 228 KB

english, 2013

22

Tuning electronic structure and photophysical properties of [Ir(ppy)2(py)2]+by substituents binding in pyridyl ligand: a computational study

Ting-Ting Zhang, Xiao-Xia Qi, Jianfeng Jia, Hai-Shun Wu

Journal:

Journal of Molecular Modeling

Year:

2012

Language:

english

File:

PDF, 574 KB

english, 2012

23

Polyhedral Fluorocarbon (CF) n Structures and Energies

Jia, Jianfeng, Liu, Chao, Wu, Hai-Shun, Schleyer, Paul von Ragué, Jiao, Haijun

Journal:

The Journal of Physical Chemistry C

Year:

2009

Language:

english

File:

PDF, 3.48 MB

english, 2009

24

Mechanistic investigation of Cu(I)-mediated three-component domino reaction of asymmetrical alkynes with carbon dioxide: Theoretical rationale for the regioselectivity

Wang, Qin, Jia, Jian-Feng, Guo, Cai-Hong, Wu, Hai-Shun

Journal:

Journal of Organometallic Chemistry

Year:

2013

Language:

english

File:

PDF, 722 KB

english, 2013

25

Computational Study on the Palladium-Catalyzed Allenylative Dearomatization Reaction

Ren, Ying, Jia, Jianfeng, Zhang, Ting-Ting, Wu, Hai-Shun, Liu, Wenxian

Journal:

Organometallics

Year:

2012

Language:

english

File:

PDF, 4.30 MB

english, 2012

26

Structure and Stability of Tube and Cage Ge 60 H 60

Jia, Jianfeng, Lai, Yan-Ni, Wu, Hai-Shun, Jiao, Haijun

Journal:

Journal of Physical Chemistry A

Year:

2010

Language:

english

File:

PDF, 1.81 MB

english, 2010

27

Structures and stabilities of ScBn(n = 1–12) clusters: anab initioinvestigation

Jianfeng Jia, Lijuan Ma, Jian-Feng Wang, Hai-Shun Wu

Journal:

Journal of Molecular Modeling

Year:

2013

Language:

english

File:

PDF, 511 KB

english, 2013

28

Ti–η2-(C2H2) and HCC–TiH as high capacity hydrogen storage media

Ma, Li-Juan, Jia, Jianfeng, Wu, Hai-Shun, Ren, Ying

Journal:

International Journal of Hydrogen Energy

Year:

2013

Language:

english

File:

PDF, 1.33 MB

english, 2013

29

Density functional theory investigation on the structure and stability of Sc2Bn (n=1–10) clusters

Jia, Jianfeng, Li, Xiaorong, Li, Yanan, Ma, Lijuan, Wu, Hai-Shun

Journal:

Computational and Theoretical Chemistry

Year:

2014

Language:

english

File:

PDF, 1.52 MB

english, 2014

30

Strain-Free [ N ]Ferrocenylenes and Cyclo[10]ferrocenylene

Wu, Hai-Shun, Guo, Caihong, Jia, Jianfeng, Rosenthal, Uwe, Jiao, Haijun

Journal:

Year:

2013

Language:

english

File:

PDF, 398 KB

english, 2013

31

Theoretical study on the nickel(0)-mediated coupling of carbon dioxide and benzylidenecyclopropane: Mechanism and selectivity

Guo, Cai-Hong, Tian, Li-Chun, Jia, Jianfeng, Wu, Hai-Shun

Journal:

Computational and Theoretical Chemistry

Year:

2014

Language:

english

File:

PDF, 2.72 MB

english, 2014

32

Fused Five-Membered Rings Determine the Stability of C 60 F 60

Jia, Jianfeng, Wu, Hai-Shun, Xu, Xiao-Hong, Zhang, Xian-Ming, Jiao, Haijun

Journal:

Journal of the American Chemical Society

Year:

2008

Language:

english

File:

PDF, 211 KB

english, 2008

33

Structure and Stability of Endohedral X@C 60 F, X@C 60 F 2 (X = N, H), and (H@C 60 ) 2

Jia, Jianfeng, Wu, Hai-Shun, Xu, Xiao-Hong, Zhang, Xian-Ming, Jiao, Haijun

Journal:

The Journal of Physical Chemistry C

Year:

2010

Language:

english

File:

PDF, 3.14 MB

english, 2010

34

Tube and Cage C 60 H 60 : A Comparison with C 60 F 60

Jia, Jianfeng, Wu, Hai-Shun, Xu, Xiao-Hong, Zhang, Xian-Ming, Jiao, Haijun

Journal:

Organic Letters

Year:

2008

Language:

english

File:

PDF, 716 KB

english, 2008

35

A Computational Study on the Chemical Fixation of Carbon Dioxide with Epoxide Catalyzed by LiBr Salt

Ren, Ying, Guo, Cai-Hong, Jia, Jian-Feng, Wu, Hai-Shun

Journal:

Journal of Physical Chemistry A

Year:

2011

Language:

english

File:

PDF, 2.42 MB

english, 2011

36

Substituent and Solvent Effects on Electronic Structure and Spectral Property of ReCl(CO) 3 (N ∧ N) (N ∧ N = Glyoxime): DFT and TDDFT Theoretical Studies

Zhang, Ting-Ting, Jia, Jian-Feng, Wu, Hai-Shun

Journal:

Journal of Physical Chemistry A

Year:

2010

Language:

english

File:

PDF, 1.34 MB

english, 2010

37

A DFT Study on the Mechanism of the Coupling Reaction between Chloromethyloxirane and Carbon Dioxide Catalyzed by Re(CO) 5 Br

Guo, Cai-Hong, Song, Jiang-Yu, Jia, Jian-Feng, Zhang, Xian-Ming, Wu, Hai-Shun

Journal:

Organometallics

Year:

2010

Language:

english

File:

PDF, 3.86 MB

english, 2010

38

Theoretical Study on the Mechanism of Palladium-Catalyzed Dearomatization Reaction of Chloromethylnaphthalene

Ren, Ying, Jia, Jianfeng, Liu, Wenxian, Wu, Hai-Shun

Journal:

Organometallics

Year:

2013

Language:

english

File:

PDF, 2.58 MB

english, 2013

39

Structure and Stability of Tube and Cage (SiH) 60

Jia, Jianfeng, Lai, Yan-Ni, Wu, Hai-Shun, Jiao, Haijun

Journal:

The Journal of Physical Chemistry C

Year:

2009

Language:

english

File:

PDF, 880 KB

english, 2009

40

Effect of COOH group on the performance of rhenium (I) tricarbonyl complexes with tetrathiafulvalene-fused phenanthroline ligands as dyes in DSSC: DFT/TD-DFT theoretical investigations

Wei, Jia, Zhang, Ting-Ting, Jia, Jianfeng, Wu, Hai-Shun

Journal:

Structural Chemistry

Year:

2015

Language:

english

File:

PDF, 1.14 MB

english, 2015

41

Computational investigation of hydrogen storage on scandium–acetylene system

Ma, Li-Juan, Jia, Jianfeng, Wu, Hai-Shun

Journal:

International Journal of Hydrogen Energy

Year:

2015

Language:

english

File:

PDF, 2.08 MB

english, 2015

42

[IEEE 2006 International Conference on Power System Technology - Chongqing, China (2006.10.22-2006.10.26)] 2006 International Conference on Power System Technology - Effects of the Quality Factor of reactor on the TCSC characteristics and the Dual Impedance Solution Phenomenon

Sun, Hai-shun, Cheng, Shijie, Jiang, Lin, Zhao, Jianguo, Ma, Jia, Wen, Jinyu

Year:

2006

Language:

english

File:

PDF, 7.92 MB

english, 2006

43

Validation of the reaction thermodynamics paths associated with LiK(BH4)2by detection of metastable reaction paths from first-principles calculations

Guo, Ya-Juan, Jia, Jian-Feng, Wu, Hai-Shun

Journal:

Structural Chemistry

Year:

2015

Language:

english

File:

PDF, 906 KB

english, 2015

44

First-Principles Investigation of the Molecular Adsorption and Dissociation of Hydrazine on Ni–Fe Alloy Surfaces

He, Yan-Bin, Jia, Jian-Feng, Wu, Hai-Shun

Journal:

The Journal of Physical Chemistry C

Year:

2015

Language:

english

File:

PDF, 5.76 MB

english, 2015

45

Theoretical investigation of different functional groups effect on the photophysical performance of tricarbonylrhenium(I) complexes with tetrathiafulvalene derivative as dyes in dye-sensitized solar cell

Zhang, Ting-Ting, Wei, Jia, Yang, Xiao-Zhu, Jia, Jian-Feng, Wu, Hai-Shun

Journal:

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

Year:

2015

Language:

english

File:

PDF, 885 KB

english, 2015

46

Selectivity of Ni-based surface alloys toward hydrazine adsorption: A DFT study with van der Waals interactions

He, Yan-Bin, Jia, Jian-Feng, Wu, Hai-Shun

Journal:

Applied Surface Science

Year:

2015

Language:

english

File:

PDF, 1.42 MB

english, 2015

47

Theoretical investigation of the mechanism for the cycloaddition of CO2to epoxides catalyzed by a magnesium(II) porphyrin complex

Wang, Qin, Guo, Cai-Hong, Jia, Jianfeng, Wu, Hai-Shun

Journal:

Journal of Molecular Modeling

Year:

2015

Language:

english

File:

PDF, 2.07 MB

english, 2015

48

Computational insights into the mechanism of iron carbonyl-catalyzed ethylene hydrosilylation or dehydrogenative silylation

Guo, Cai-Hong, Liu, Xiaoyan, Jia, Jianfeng, Wu, Hai-Shun

Journal:

Computational and Theoretical Chemistry

Year:

2015

Language:

english

File:

PDF, 2.43 MB

english, 2015

49

The effect of doped Pd atoms on the geometries and optical adsorption properties of Au cluster: Au32−nPdn (n = 1, 2, 4 and 6)

Wang, Zhuanyu, Jia, Jianfeng, Wu, Hai-Shun

Journal:

Materials Chemistry and Physics

Year:

2015

Language:

english

File:

PDF, 1.35 MB

english, 2015

50

Computational investigation of hydrogen adsorption/desorption on Zr–η2–(C2H2) and its ion

Ma, Li-Juan, Jia, Jianfeng, Wu, Hai-Shun

Journal:

Chemical Physics

Year:

2015

Language:

english

File:

PDF, 1005 KB

english, 2015