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1

Implementation of Metal-friendly EAM/FS-type Semi-empirical Potentials in HOOMD-blue: a GPU-accelerated Molecular Dynamics Software

Yang, Lin, Zhang, Feng, Wang, Cai-Zhuang, Ho, Kai-Ming, Travesset, Alex

Journal:

Journal of Computational Physics

Year:

2018

Language:

english

File:

PDF, 885 KB

english, 2018

2

10.1038/333725a0

Jarrold, Martin F., Ho, Kai-Ming, Shvartsburg, Alexandre A., Pan, Bicai, Lu, Zhong-Yi, Wang, Cai-Zhuang, Wacker, Jacob G., Fye, James L.

Journal:

Year:

1988

File:

PDF, 1.75 MB

1988

3

and

Nguyen, Manh Cuong, Choi, Jin-Ho, Zhao, Xin, Wang, Cai-Zhuang, Zhang, Zhenyu, Ho, Kai-Ming

Journal:

Physical Review Letters

Year:

2013

Language:

english

File:

PDF, 980 KB

english, 2013

4

Atomic Structure and Magnetic Properties of HfCo$_{7}$ Alloy

Nguyen, Manh Cuong, Ke, Liqin, Zhao, Xin, Antropov, Vladimir, Wang, Cai-Zhuang, Ho, Kai-Ming

Journal:

IEEE Transactions on Magnetics

Year:

2013

Language:

english

File:

PDF, 374 KB

english, 2013

5

Genetic algorithm prediction of crystal structure of metastable Si-IX phase

Nguyen, Manh Cuong, Zhao, Xin, Wang, Yangang, Wang, Cai-Zhuang, Ho, Kai-Ming

Journal:

Solid State Communications

Year:

2014

Language:

english

File:

PDF, 946 KB

english, 2014

6

Magnetic Moment Enhancement for Mn 7 Cluster on Graphene

Liu, Xiaojie, Wang, Cai-Zhuang, Lin, Hai-Qing, Ho, Kai-Ming

Journal:

The Journal of Physical Chemistry C

Year:

2014

Language:

english

File:

PDF, 2.97 MB

english, 2014

7

Adsorption of dysprosium on the graphite (0001) surface: Nucleation and growth at 300 K

Kwolek, Emma J., Lei, Huaping, Lii-Rosales, Ann, Wallingford, Mark, Zhou, Yinghui, Wang, Cai-Zhuang, Tringides, Michael C., Evans, James W., Thiel, Patricia A.

Journal:

The Journal of Chemical Physics

Year:

2016

Language:

english

File:

PDF, 4.75 MB

english, 2016

8

Phase Modulation of (1T-2H)-MoSe2/TiC-C Shell/Core Arrays via Nitrogen Doping for Highly Efficient Hydrogen Evolution Reaction

Deng, Shengjue, Yang, Fan, Zhang, Qinghua, Zhong, Yu, Zeng, Yinxiang, Lin, Shiwei, Wang, Xiuli, Lu, Xihong, Wang, Cai-Zhuang, Gu, Lin, Xia, Xinhui, Tu, Jiangping

Journal:

Advanced Materials

Year:

2018

Language:

english

File:

PDF, 4.28 MB

english, 2018

9

Tailoring Bandgap of Perovskite BaTiO3 by Transition Metals Co-Doping for Visible-Light Photoelectrical Applications: A First-Principles Study

Yang, Fan, Yang, Liang, Ai, Changzhi, Xie, Pengcheng, Lin, Shiwei, Wang, Cai-Zhuang, Lu, Xihong

Journal:

Year:

2018

Language:

english

File:

PDF, 6.12 MB

english, 2018

10

Metal Nanostructure Formation on Graphene: Weak versus Strong Bonding

Myron Hupalo, Xiaojie Liu, Cai-Zhuang Wang, Wen-Cai Lu, Yon-Xin Yao, Kai-Ming Ho, Michael C. Tringides

Journal:

Advanced Materials

Year:

2011

Language:

english

File:

PDF, 321 KB

english, 2011

11

Three-dimensional threading approach to protein structure recognition

Haibo Cao, Yungok Ihm, Cai-Zhuang Wang, James R. Morris, Mehmet Su, Drena Dobbs, Kai-Ming Ho

Journal:

Year:

2004

Language:

english

File:

PDF, 607 KB

english, 2004

12

Mixed PbSi dimer chains on Si(1 0 0): a first-principles study

Tzu-Liang Chan, Cai-Zhuang Wang, Zhong-Yi Lu, K.-M. Ho

Journal:

Surface Science

Year:

2003

Language:

english

File:

PDF, 195 KB

english, 2003

13

Quantum Size Effects in the Growth, Coarsening, and

Mustafa M. Özer, Cai-Zhuang Wang, Zhenyu Zhang, Hanno H. Weitering

Journal:

Journal of Low Temperature Physics

Year:

2009

Language:

english

File:

PDF, 1.84 MB

english, 2009

14

Global structural optimization of Si magic clusters on the Si(1 1 1) 7 × 7 surface

Feng-Chuan Chuang, Bei Liu, Cai-Zhuang Wang, Tzu-Liang Chan, Kai-Ming Ho

Journal:

Surface Science

Year:

2005

Language:

english

File:

PDF, 517 KB

english, 2005

15

Structures of medium-sized silicon clusters

Jarrold, Martin F., Ho, Kai-Ming, Shvartsburg, Alexandre A., Pan, Bicai, Lu, Zhong-Yi, Wang, Cai-Zhuang, Wacker, Jacob G., Fye, James L.

Journal:

Year:

1998

Language:

english

File:

PDF, 326 KB

english, 1998

16

Molecular dynamics investigation of dynamical heterogeneity and local structure in the supercooled liquid and glass states of Al

Li, Maozhi, Wang, Cai-Zhuang, Mendelev, Mikhail, Ho, Kai-Ming

Journal:

Physical Review B

Year:

2008

Language:

english

File:

PDF, 1.27 MB

english, 2008

17

Statistical model of defects in Al-H system

Ji, Min, Wang, Cai-zhuang, Ho, Kai-ming

Journal:

Physical Review B

Year:

2010

Language:

english

File:

PDF, 80 KB

english, 2010

18

Tight-binding Hamiltonian from first-principles calculations

Cai-Zhuang Wang, Wen-Cai Lu, Yong-Xin Yao, Ju Li, Sidney Yip, Kai-Ming Ho

Journal:

Scientific Modeling and Simulation SMNS

Year:

2008

Language:

english

File:

PDF, 1.26 MB

english, 2008

19

Atomistic simulation studies of complex carbon and silicon systems using environment-dependent tight-binding potentials

Cai-Zhuang Wang, Gun-Do Lee, Ju Li, Sidney Yip, Kai-Ming Ho

Journal:

Scientific Modeling and Simulation SMNS

Year:

2008

Language:

english

File:

PDF, 1.54 MB

english, 2008

20

Modeling electrochemical and metal-phase processes during alkaline aluminum corrosion

Kurt R. Hebert, Guiping Zhang, Kai-Ming Ho, Cai-Zhuang Wang

Journal:

Electrochimica Acta

Year:

2011

Language:

english

File:

PDF, 655 KB

english, 2011

21

Predicting binding sites of hydrolase-inhibitor complexes by combining several methods

Taner Z Sen, Andrzej Kloczkowski, Robert L Jernigan, Changhui Yan, Vasant Honavar, Kai-Ming Ho, Cai-Zhuang Wang, Yungok Ihm, Haibo Cao, Xun Gu, Drena Dobbs

Journal:

BMC Bioinformatics

Year:

2004

Language:

english

File:

PDF, 790 KB

english, 2004

22

Transport in a metallic nanotube at finite temperature

Ren, Wei, Wang, Cai-Zhuang, Ho, Kai-Ming, Chan, C.

Journal:

Physical Review B

Year:

2009

Language:

english

File:

PDF, 135 KB

english, 2009

23

Cross-sectional aspect ratio modulated electronic properties in Si/Ge core/shell nanowires

Liu, Nuo, Lu, Ning, Yao, Yong-Xin, Zhang, Gui-Ping, Wang, Cai-Zhuang, Ho, Kai-Ming

Journal:

Journal of Physics D Applied Physics

Year:

2013

Language:

english

File:

PDF, 242 KB

english, 2013

24

Atomic Structure Prediction of Nanostructures, Clusters and Surfaces (CIOBANU:NANOSTRUCTURES O-BK) || Perspectives and Outlook

Ciobanu, Cristian V., Wang, Cai-Zhuang, Ho, Kai-Ming

Year:

2013

Language:

english

File:

PDF, 50 KB

english, 2013

25

Atomic Structure Prediction of Nanostructures, Clusters and Surfaces (CIOBANU:NANOSTRUCTURES O-BK) || Atomic Structure of Surfaces, Interfaces, and Nanowires

Ciobanu, Cristian V., Wang, Cai-Zhuang, Ho, Kai-Ming

Year:

2013

Language:

english

File:

PDF, 1.63 MB

english, 2013

26

Atomic Structure Prediction of Nanostructures, Clusters and Surfaces (CIOBANU:NANOSTRUCTURES O-BK) || Other Methodologies for Investigating Atomic Structure

Ciobanu, Cristian V., Wang, Cai-Zhuang, Ho, Kai-Ming

Year:

2013

Language:

english

File:

PDF, 1.06 MB

english, 2013

27

Atomic Structure Prediction of Nanostructures, Clusters and Surfaces (CIOBANU:NANOSTRUCTURES O-BK) || The Genetic Algorithm in Real-Space Representation

Ciobanu, Cristian V., Wang, Cai-Zhuang, Ho, Kai-Ming

Year:

2013

Language:

english

File:

PDF, 632 KB

english, 2013

28

Atomic Structure Prediction of Nanostructures, Clusters and Surfaces (CIOBANU:NANOSTRUCTURES O-BK) || Crystal Structure Prediction

Ciobanu, Cristian V., Wang, Cai-Zhuang, Ho, Kai-Ming

Year:

2013

Language:

english

File:

PDF, 640 KB

english, 2013

29

Atomic Structure Prediction of Nanostructures, Clusters and Surfaces (CIOBANU:NANOSTRUCTURES O-BK) || Optimization of Atomic Clusters

Ciobanu, Cristian V., Wang, Cai-Zhuang, Ho, Kai-Ming

Year:

2013

Language:

english

File:

PDF, 480 KB

english, 2013

30

Atomic Structure Prediction of Nanostructures, Clusters and Surfaces (CIOBANU:NANOSTRUCTURES O-BK) || The Challenge of Predicting Atomic Structure

Ciobanu, Cristian V., Wang, Cai-Zhuang, Ho, Kai-Ming

Year:

2013

Language:

english

File:

PDF, 108 KB

english, 2013

31

Core energy and Peierls stress of a screw dislocation in bcc molybdenum: A periodic-cell tight-binding study

Li, Ju, Wang, Cai-Zhuang, Chang, Jin-Peng, Cai, Wei, Bulatov, Vasily V., Ho, Kai-Ming, Yip, Sidney

Journal:

Physical Review B

Year:

2004

Language:

english

File:

PDF, 387 KB

english, 2004

32

Strain Effects in Ge/Si and Si/Ge Core/Shell Nanowires

Liu, Nuo, Lu, Ning, Yao, Yong-Xin, Li, Yan-Rong, Wang, Cai-Zhuang, Ho, Kai-Ming

Journal:

The Journal of Physical Chemistry C

Year:

2011

Language:

english

File:

PDF, 1.89 MB

english, 2011

33

surface reconstruction: A first-principles study

Chuang, Feng-Chuan, Hsu, Chia-Hsiu, Wang, Cai-Zhuang, Ho, Kai-Ming

Journal:

Physical Review B

Year:

2008

Language:

english

File:

PDF, 556 KB

english, 2008

34

Atomistic processes of grain boundary motion and annihilation in graphene

Lee, Gun-Do, Yoon, Euijoon, Wang, Cai-Zhuang, Ho, Kai-Ming

Journal:

Journal of Physics Condensed Matter

Year:

2013

Language:

english

File:

PDF, 3.93 MB

english, 2013

35

Formation and development of dislocation in graphene

Lee, Gun-Do, Yoon, Euijoon, Hwang, Nong-Moon, Wang, Cai-Zhuang, Ho, Kai-Ming

Journal:

Applied Physics Letters

Year:

2013

Language:

english

File:

PDF, 4.55 MB

english, 2013

36

Atomic structure and magnetic properties of Fe1âxCox alloys

Cuong Nguyen, Manh, Zhao, Xin, Ji, Min, Wang, Cai-Zhuang, Harmon, Bruce, Ho, Kai-Ming

Journal:

Journal of Applied Physics

Year:

2012

Language:

english

File:

PDF, 534 KB

english, 2012

37

Isostructural Transition in Cerium

Lanatà, Nicola, Yao, Yong-Xin, Wang, Cai-Zhuang, Ho, Kai-Ming, Schmalian, Jörg, Haule, Kristjan, Kotliar, Gabriel

Journal:

Physical Review Letters

Year:

2013

Language:

english

File:

PDF, 622 KB

english, 2013

38

Comparing efficiencies of genetic and minima hopping algorithms for crystal structure prediction

Ji, Min, Wang, Cai-Zhuang, Ho, Kai-Ming

Journal:

Physical Chemistry Chemical Physics

Year:

2010

Language:

english

File:

PDF, 1.71 MB

english, 2010

39

Effects of sub-Tg annealing on Cu64.5Zr35.5 glasses: A molecular dynamics study

Zhang, Feng, Mendelev, M. I., Zhang, Yue, Wang, Cai-Zhuang, Kramer, M. J., Ho, Kai-Ming

Journal:

Applied Physics Letters

Year:

2014

Language:

english

File:

PDF, 456 KB

english, 2014

40

Structures and stabilities of alkaline earth metal peroxides XO2 (X = Ca, Be, Mg) studied by a genetic algorithm

Zhao, Xin, Nguyen, Manh Cuong, Wang, Cai-Zhuang, Ho, Kai-Ming

Journal:

Year:

2013

Language:

english

File:

PDF, 1.05 MB

english, 2013

41

-hybridized framework structure of group-14 elements discovered by genetic algorithm

Nguyen, Manh Cuong, Zhao, Xin, Wang, Cai-Zhuang, Ho, Kai-Ming

Journal:

Physical Review B

Year:

2014

Language:

english

File:

PDF, 1.05 MB

english, 2014

42

Index

Nguyen, Manh Cuong, Zhao, Xin, Wang, Yangang, Wang, Cai-Zhuang, Ho, Kai-Ming

Journal:

Ultrasound Clinics

Year:

2007

Language:

english

File:

PDF, 98 KB

english, 2007

43

Discovery of a meta-stable Al–Sm phase with unknown stoichiometry using a genetic algorithm

Zhang, Feng, McBrearty, Ian, Ott, R.T., Park, E., Mendelev, Mikhail I., Kramer, M.J., Wang, Cai-Zhuang, Ho, Kai-Ming

Journal:

Scripta Materialia

Year:

2014

Language:

english

File:

PDF, 551 KB

english, 2014

44

Influence of oriented topological defects on the mechanical properties of carbon nanotube heterojunctions

Lee, Wen-Jay, Chang, Jee-Gong, Yang, An-Cheng, Wang, Yeng-Tseng, Su, Wan-Sheng, Wang, Cai-Zhuang, Ho, Kai-Ming

Journal:

Journal of Applied Physics

Year:

2013

Language:

english

File:

PDF, 920 KB

english, 2013

45

Structures of Germanium Clusters: Where the Growth Patterns of Silicon and Germanium Clusters Diverge

Shvartsburg, Alexandre A., Liu, Bei, Lu, Zhong-Yi, Wang, Cai-Zhuang, Jarrold, Martin F., Ho, Kai-Ming

Journal:

Physical Review Letters

Year:

1999

Language:

english

File:

PDF, 77 KB

english, 1999

46

Interface Structure Prediction from First-Principles

Zhao, Xin, Shu, Qiang, Nguyen, Manh Cuong, Wang, Yangang, Ji, Min, Xiang, Hongjun, Ho, Kai-Ming, Gong, Xingao, Wang, Cai-Zhuang

Journal:

The Journal of Physical Chemistry C

Year:

2014

Language:

english

File:

PDF, 3.10 MB

english, 2014

47

clusters with n up to 13

Lu, Zhong-Yi, Wang, Cai-Zhuang, Ho, Kai-Ming

Journal:

Physical Review B

Year:

2000

Language:

english

File:

PDF, 308 KB

english, 2000

48

Composition-dependent stability of the medium-range order responsible for metallic glass formation

Zhang, Feng, Ji, Min, Fang, Xiao-Wei, Sun, Yang, Wang, Cai-Zhuang, Mendelev, Mikhail I., Kramer, M.J., Napolitano, Ralph E., Ho, Kai-Ming

Journal:

Acta Materialia

Year:

2014

Language:

english

File:

PDF, 1.54 MB

english, 2014

49

Ultrafast Bulk Diffusion of AlH x in High-Entropy Dehydrogenation Intermediates of NaAlH 4

Zhang, Feng, Wood, Brandon C., Wang, Yan, Wang, Cai-Zhuang, Ho, Kai-Ming, Chou, Mei-Yin

Journal:

The Journal of Physical Chemistry C

Year:

2014

Language:

english

File:

PDF, 1.91 MB

english, 2014

50

Magic Structures of H-Passivated 〈110〉 Silicon Nanowires

Chan, Tzu-Liang, Ciobanu, Cristian V., Chuang, Feng-Chuan, Lu, Ning, Wang, Cai-Zhuang, Ho, Kai-Ming

Journal:

Year:

2006

Language:

english

File:

PDF, 354 KB

english, 2006

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