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1

Geometries, electronic and magnetic properties of hafnium clusters: A density functional calculation

Run-Ning Zhao, Ju-Guang Han, Liu-Si Sheng

Journal:

Thin Solid Films

Year:

2012

Language:

english

File:

PDF, 610 KB

english, 2012

2

Density Functional theory investigations on the geometrical and electronic properties and growth patterns of Sin (n=10–20) clusters with bimetal Pd2 impurities

Zhao, Run-Ning, Han, Ju-Guang, Duan, Yuhua

Journal:

Thin Solid Films

Year:

2014

Language:

english

File:

PDF, 1.32 MB

english, 2014

3

Insights into resistance mechanism of the macrolide biosensor protein MphR(A) binding to macrolide antibiotic erythromycin by molecular dynamics simulation

Feng, Tingting, Zhang, Yanjun, Ding, Jing-Na, Fan, Song, Han, Ju-Guang

Journal:

Journal of Computer-Aided Molecular Design

Year:

2015

Language:

english

File:

PDF, 4.21 MB

english, 2015

4

A relativistic density functional study of Sin (n = 7–13) clusters with rare earth ytterbium impurity

Run-Ning Zhao, Ju-Guang Han, Jin-Tao Bai, Fu-Yi Liu, Liu-Si Sheng

Journal:

Chemical Physics

Year:

2010

Language:

english

File:

PDF, 464 KB

english, 2010

5

A computational study on CunN0,±1 (n=1–4) clusters by density functional methods

Ju-Guang Han, Liu-Si Sheng, Yun-Wu Zhang, Jorge A Morales

Journal:

Chemical Physics

Year:

2003

Language:

english

File:

PDF, 208 KB

english, 2003

6

A computational investigation on GenCl− and GenCl (n = 1–6) clusters by density functional methods

Ju-Guang Han, Zhao-Yu Ren, Yun-Wu Zhang

Journal:

Chemical Physics

Year:

2004

Language:

english

File:

PDF, 354 KB

english, 2004

7

A theoretical investigation on the clusters by density functional theory methods

Ju-Guang Han, J.A. Morales

Journal:

Chemical Physics

Year:

2006

Language:

english

File:

PDF, 277 KB

english, 2006

8

The growth behaviors of the Zn-doped different sized germanium clusters: A density functional investigation

Jin Wang, Ju-Guang Han

Journal:

Chemical Physics

Year:

2007

Language:

english

File:

PDF, 636 KB

english, 2007

9

The medium-sized charged (n = 7–13) clusters: A relativistic computational investigation

Run-Ning Zhao, Ju-Guang Han, Jin-Tao Bai, Liu-Si Sheng

Journal:

Chemical Physics

Year:

2010

Language:

english

File:

PDF, 553 KB

english, 2010

10

A theoretical investigation on fullerene-like phosphorus clusters

Ju-Guang Han, Jorge A. Morales

Journal:

Chemical Physics Letters

Year:

2004

Language:

english

File:

PDF, 573 KB

english, 2004

11

A computational investigation of the Ni-doped Sin(n=1−8) clusters by a density functional method

Zhao-Yu Ren, Feng Li, Ping Guo, Ju-Guang Han

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2005

Language:

english

File:

PDF, 162 KB

english, 2005

12

A theoretical investigation on the clusters by density functional theory methods

Ju-Guang Han, Jorge A. Morales

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2005

Language:

english

File:

PDF, 168 KB

english, 2005

13

A computational study on electronic structures of GenF− and GenF (n=3–6) clusters by density functional theory

Journal:

Chemical Physics Letters

Year:

2000

Language:

english

File:

PDF, 112 KB

english, 2000

14

The formation of new silicon cages: a semiempirical theoretical investigation

Ju-Guang Han, Zhao-Yu Ren, Liu-Si Sheng, Yun-Wu Zhang, Jorge A. Morales, Frank Hagelberg

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2003

Language:

english

File:

PDF, 262 KB

english, 2003

15

A theoretical investigation of GenSn (n=1–4) clusters

Ju-Guang Han, Peng-Fei Zhang, Qun-Xiang Li, Hui Gao, Gen-Yu Cao, Liu-Si Sheng, Yun-Wu Zhang

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2003

Language:

english

File:

PDF, 128 KB

english, 2003

16

A density functional investigation of AgSin (n=1−5) clusters

Peng-Fei Zhang, Ju-Guang Han, Qi-Rong Pu

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2003

Language:

english

File:

PDF, 151 KB

english, 2003

17

Theoretical study on the sandwich clusters of Nan(COT)m by density functional method

Ju-Guang Han, Wen-Min Pang, Yun-Yu Shi

Journal:

Chemical Physics

Year:

2000

Language:

english

File:

PDF, 113 KB

english, 2000

18

A density functional theory investigation of CrSin (n=1–6) clusters

Ju-Guang Han, Frank Hagelberg

Journal:

Chemical Physics

Year:

2001

Language:

english

File:

PDF, 131 KB

english, 2001

19

A computational study on geometries, electronic structures and ionization potentials of MSi15 (M=Cr, Mo, W) clusters by density functional method

Ju-Guang Han, Yun-Yu Shi

Journal:

Chemical Physics

Year:

2001

Language:

english

File:

PDF, 95 KB

english, 2001

20

Theoretical and experimental study of aluminum ion–acetonitrile clusters

Wang Jin, Wang Juan, Hu Zheng-Fa, Zhang Yun-Wu, Sheng Liu-Si, Han Ju-Guang

Journal:

Chemical Physics

Year:

2002

Language:

english

File:

PDF, 210 KB

english, 2002

21

A theoretical investigation on electronic properties and stability of IrSix (x=1–6) clusters

Journal:

Chemical Physics

Year:

2003

Language:

english

File:

PDF, 194 KB

english, 2003

22

Geometric and Electronic Structure of WSiN(N= 1–6, 12) Clusters

Ju-Guang Han, Chuanyun Xiao, Frank Hagelberg

Journal:

Structural Chemistry

Year:

2002

Language:

english

File:

PDF, 6.06 MB

english, 2002

23

A computational investigation of copper-doped germanium and germanium clusters by the density-functional theory

Wang, Jin, Han, Ju-Guang

Journal:

The Journal of Chemical Physics

Year:

2005

Language:

english

File:

PDF, 900 KB

english, 2005

24

Insights into the structural function of the complex of HIV-1 protease with TMC-126: molecular dynamics simulations and free-energy calculations

Dan Li, Ju-Guang Han, Hang Chen, Liang Li, Run-Ning Zhao, Guang Liu, Yuhua Duan

Journal:

Journal of Molecular Modeling

Year:

2012

Language:

english

File:

PDF, 422 KB

english, 2012

25

Computational study of the electronic structure and spectra of M10E412+ (M = Cd, Zn; E = S, Se) clusters by the SCC-DV-Xα method

Ju-Guang Han, Jun-Qing Li, Tian-Jing He, Fan-Chen Liu, Yun-Wu Zhang

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1995

Language:

english

File:

PDF, 375 KB

english, 1995

26

A density functional investigation of MoSin (n=1–6) clusters

Ju-Guang Han, Frank Hagelberg

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2001

Language:

english

File:

PDF, 318 KB

english, 2001

27

Geometries, stabilities, and electronic properties of different-sized ZrSi[sub n] (n=1–16) clusters: A density-functional investigation

Wang, Jin, Han, Ju-Guang

Journal:

The Journal of Chemical Physics

Year:

2005

Language:

english

File:

PDF, 1.37 MB

english, 2005

28

Structural and electronic properties of TaSi[sub n] (n=1–13) clusters: A relativistic density functional investigation

Guo, Ping, Ren, Zhao-Yu, Wang, Fan, Bian, Jiang, Han, Ju-Guang, Wang, Guang-Hou

Journal:

The Journal of Chemical Physics

Year:

2004

Language:

english

File:

PDF, 529 KB

english, 2004

29

Geometries and magnetisms of the Zr[sub n] (n=2–8) clusters: The density functional investigations

Wang, Chun-Cheng, Zhao, Run-Ning, Han, Ju-Guang

Journal:

The Journal of Chemical Physics

Year:

2006

Language:

english

File:

PDF, 461 KB

english, 2006

30

The investigations on HIV-1 gp120 bound with BMS-488043 by using docking and molecular dynamics simulations

Liang Li, Hang Chen, Run-Ning Zhao, Ju-Guang Han

Journal:

Journal of Molecular Modeling

Year:

2013

Language:

english

File:

PDF, 1.16 MB

english, 2013

31

Probing Ligand-Binding Modes and Binding Mechanisms of Benzoxazole-Based Amide Inhibitors with Soluble Epoxide Hydrolase by Molecular Docking and Molecular Dynamics Simulation

Chen, Hang, Zhang, Ying, Li, Liang, Han, Ju-Guang

Journal:

Journal of Physical Chemistry B

Year:

2012

Language:

english

File:

PDF, 3.19 MB

english, 2012

32

A Theoretical Study on Growth Patterns of Ni-Doped Germanium Clusters

Wang, Jin, Han, Ju-Guang

Journal:

Journal of Physical Chemistry B

Year:

2006

Language:

english

File:

PDF, 607 KB

english, 2006

33

A computational investigation on the geometries, stabilities, antioxidant activity, and the substituent effects of the L-ascorbic acid and their derivatives

Zhao, Run-Ning, Yuan, Yanhong, Liu, Fuyi, Han, Ju-Guang, Sheng, LiuSi

Journal:

International Journal of Quantum Chemistry

Year:

2013

Language:

english

File:

PDF, 622 KB

english, 2013

34

Investigation on the mechanism for the binding and drug resistance of wild type and mutations of G86 residue in HIV-1 protease complexed with Darunavir by molecular dynamic simulation and free energy calculation

Li, Dan, Zhang, Ying, Zhao, Run-Ning, Fan, Song, Han, Ju-Guang

Journal:

Journal of Molecular Modeling

Year:

2014

Language:

english

File:

PDF, 464 KB

english, 2014

35

Relativistic Computational Investigation: The Geometries and Electronic Properties of TaSi n + ( n = 1−13, 16) Clusters

Guo, Ping, Ren, Zhao-Yu, Yang, A-Ping, Han, Ju-Guang, Bian, Jiang, Wang, Guang-Hou

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 688 KB

english, 2006

36

Geometries and Electronic Properties of the Tungsten-Doped Germanium Clusters: WGe n ( n = 1−17)

Wang, Jin, Han, Ju-Guang

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 325 KB

english, 2006

37

Geometries and Electronic Properties of the Neutral and Charged Rare Earth Yb-Doped Si n ( n = 1−6) Clusters: A Relativistic Density Functional Investigation

Zhao, Run-Ning, Ren, Zhao-Yu, Guo, Ping, Bai, Jin-Tao, Zhang, Chong-Hui, Han, Ju-Guang

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 376 KB

english, 2006

38

Geometries and Stabilities of Re-Doped Si n ( n = 1−12) Clusters: A Density Functional Investigation

Han, Ju-Guang, Ren, Zhao-Yu, Lu, Ben-Zuo

Journal:

Journal of Physical Chemistry A

Year:

2004

Language:

english

File:

PDF, 156 KB

english, 2004

39

Insight into the binding modes of Lassa nucleoprotein complexed with ssRNA by molecular dynamic simulations and free energy calculations

Zhang, Ying, Chen, Hang, Han, Ju-Guang

Journal:

Journal of Biomolecular Structure and Dynamics

Year:

2015

Language:

english

File:

PDF, 964 KB

english, 2015

40

Geometries, Stabilities, and Vibrational Properties of Bimetallic Mo 2 -Doped Ge n ( n = 9−15) Clusters: A Density Functional Investigation

Wang, Jin, Han, Ju-Guang

Journal:

Journal of Physical Chemistry A

Year:

2008

Language:

english

File:

PDF, 226 KB

english, 2008

41

Geometries and Stabilities of the Carbon Clusters with the Rhodium Impurity: A Computational Investigation

Jia, Li-Chao, Zhao, Run-Ning, Han, Ju-Guang, Sheng, Liu-Si, Cai, Wei-Ping

Journal:

Journal of Physical Chemistry A

Year:

2008

Language:

english

File:

PDF, 200 KB

english, 2008

42

Studies on the binding modes of Lassa nucleoprotein complexed with m7GpppG and dTTP by molecular dynamic simulations and free energy calculations

Li, Liang, Li, Dan, Chen, Hang, Han, Ju-Guang

Journal:

Journal of Biomolecular Structure and Dynamics

Year:

2013

Language:

english

File:

PDF, 1.19 MB

english, 2013

43

Does the Incoming Oxygen Atom Influence the Geometries and the Electronic and Magnetic Structures of Co n Clusters?

Liu, Li, Zhao, Run-Ning, Han, Ju-Guang, Liu, Fu-Yi, Pan, Guo-Qiang, Sheng, Liu-Si

Journal:

Journal of Physical Chemistry A

Year:

2009

Language:

english

File:

PDF, 437 KB

english, 2009

44

Geometries, Stabilities, and Growth Patterns of the Bimetal Mo 2 -doped Si n ( n = 9−16) Clusters: A Density Functional Investigation

Han, Ju-Guang, Zhao, Run-Ning, Duan, Yuhua

Journal:

Journal of Physical Chemistry A

Year:

2007

Language:

english

File:

PDF, 319 KB

english, 2007

45

Molecular dynamics study of segment peptides of Bax, Bim, and Mcl-1 BH3 domain of the apoptosis-regulating proteins bound to the anti-apoptotic Mcl-1 protein

Zhao, Run-Ning, Fan, Song, Han, Ju-Guang, Liu, Guang

Journal:

Journal of Biomolecular Structure and Dynamics

Year:

2015

Language:

english

File:

PDF, 602 KB

english, 2015

46

Geometrical stabilities and electronic properties of Si n (n = 12–20) clusters with rare earth holmium impurity: a density functional investigation

Zhao, Run-Ning, Han, Ju-Guang

Journal:

Year:

2014

Language:

english

File:

PDF, 647 KB

english, 2014

47

-doped boron clusters: A computational investigation

Zhao, Run-Ning, Yuan, Yanhong, Han, Ju-Guang

Journal:

Journal of Theoretical and Computational Chemistry

Year:

2014

Language:

english

File:

PDF, 1.06 MB

english, 2014

48

A Computational Investigation on Boron Clusters with W Impurity

Zhao, Run-Ning, Yuan, Yanhong, Han, Ju-Guang

Journal:

Polycyclic Aromatic Compounds

Year:

2015

Language:

english

File:

PDF, 577 KB

english, 2015

49

A Density Functional Investigation on the Actinide Element and Silicon: AnSi (An = Ac–Lr) Diatomic Systems

Zhao, Run-Ning, Yuan, Yanhong, Han, Ju-Guang

Journal:

Journal of Cluster Science

Year:

2015

Language:

english

File:

PDF, 256 KB

english, 2015

50

The Binding Mechanism of a Novel Nicotinamide Isostere Inhibiting with TNKSs: A Molecular Dynamic Simulation and binding free energy calculation

Feng, Ting-Ting, Zhang, Yan-Jun, Chen, H, Fan, Song, Han, Ju-Guang

Journal:

Journal of Biomolecular Structure and Dynamics

Year:

2015

Language:

english

File:

PDF, 1.85 MB

english, 2015