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1

Pressure effect on the hardness of diamond and W 2 B 5 : First-principle calculations

Feng, Shi-Quan, Yang, Yang, Li, Jun-Yu, Jiang, Xiao-Xu, Li, Hai-Ning, Cheng, Xin-Lu

Journal:

Modern Physics Letters B

Year:

2017

Language:

english

File:

PDF, 362 KB

english, 2017

2

Relationship between the Bond Dissociation Energies and Impact Sensitivities of Some Nitro-Explosives

Xiao-Shu Song, Xin-Lu Cheng, Xiang-Dong Yang, Bi He

Journal:

Propellants, Explosives, Pyrotechnics

Year:

2006

Language:

english

File:

PDF, 247 KB

english, 2006

3

A first-principles investigation of the hydrogen bond interaction and the sensitive characters in cis-1,3,4,6-tetranitrooctahydroimidazo-[4,5-d]imidazole

Fang Chen, Xin-Lu Cheng

Journal:

International Journal of Quantum Chemistry

Year:

2011

Language:

english

File:

PDF, 855 KB

english, 2011

4

Energy transfer rates and impact sensitivities of two classes nitramine explosives molecules

Su-Hong Ge, Xin-Lu Cheng, Xin-Xing Wang, Guang-xing Dong, Gui-hua Sun

Journal:

Structural Chemistry

Year:

2007

Language:

english

File:

PDF, 405 KB

english, 2007

5

The influence of isotope substitution of neon atom on the integral cross sections of rotational excitation in Ne—Na 2 collisions

Zang, Hua-Ping, Li, Wen-Feng, Linghu, Rong-Feng, Cheng, Xin-Lu, Yang, Xiang-Dong

Journal:

Chinese Physics B

Year:

2011

Language:

english

File:

PDF, 1.07 MB

english, 2011

6

Ab initio investigation of photoinduced non-thermal phase transition in β -cristobalite

Feng, Shi-Quan, Zang, Hua-Ping, Wang, Yong-Qiang, Cheng, Xin-Lu, Yue, Jin-Sheng

Journal:

Chinese Physics B

Year:

2016

Language:

english

File:

PDF, 704 KB

english, 2016

7

Size effect in the melting and freezing behaviors of Al/Ti core-shell nanoparticles using molecular dynamics simulations

Zhang, Jin-Ping, Zhang, Yang-Yang, Wang, Er-Ping, Tang, Cui-Ming, Cheng, Xin-Lu, Zhang, Qiu-Hui

Journal:

Chinese Physics B

Year:

2016

Language:

english

File:

PDF, 3.44 MB

english, 2016

8

Single-layer group IV-V and group V-IV-III-VI semiconductors: Structural stability, electronic structures, optical properties, and photocatalysis

Lin, Jia-He, Zhang, Hong, Cheng, Xin-Lu, Miyamoto, Yoshiyuki

Journal:

Physical Review B

Year:

2017

Language:

english

File:

PDF, 3.91 MB

english, 2017

9

Predicting the structural and electronic properties of two-dimensional single layer boron nitride sheets

Li, Xiao-Dong, Cheng, Xin-Lu

Journal:

Chemical Physics Letters

Year:

2018

Language:

english

File:

PDF, 2.05 MB

english, 2018

10

Ab initio molecular dynamics study of thermite reaction at Al and CuO nano-interfaces at different temperatures

Tang, Cui-Ming, Chen, Xiao-Xu, Cheng, Xin-Lu, Zhang, Chao-Yang, Lu, Zhi-Peng

Journal:

Chemical Physics Letters

Year:

2018

Language:

english

File:

PDF, 5.93 MB

english, 2018

11

Interaction between Dislocation and Twinning Boundary under Incremental Loading in α -Titanium

Liu, Xiang-Yue, Zhang, Hong, Cheng, Xin-Lu

Journal:

Chinese Physics Letters

Year:

2018

Language:

english

File:

PDF, 9.83 MB

english, 2018

12

Intelligent-ReaxFF: Evaluating the reactive force field parameters with machine learning

Guo, Feng, Wen, Yu-Shi, Feng, Shi-Quan, Li, Xiao-Dong, Li, Heng-Shuai, Cui, Shou-Xin, Zhang, Zhen-Rong, Hu, Hai-Quan, Zhang, Gui-Qing, Cheng, Xin-Lu

Journal:

Computational Materials Science

Year:

2019

Language:

english

File:

PDF, 4.67 MB

english, 2019

13

Kohn anomaly and van Hove singularity in IV B and V B group transition metals nitrides and carbides

Yan, Gai-Qin, Cheng, Xin-Lu, Zhang, Hong

Journal:

Journal of Physics Condensed Matter

Year:

2020

File:

PDF, 1.97 MB

2020

14

Calculations of the thermochemistry of six reactions leading to ammonia formation in Titan's atmosphere

Su-hong Ge, Xin-lu Cheng, Xiang-dong Yang, Zi-jiang Liu, Wei Wang

Journal:

Year:

2006

Language:

english

File:

PDF, 121 KB

english, 2006

15

First-principles calculations of thermodynamic properties of TiB2 at high pressure

Feng Peng, Hong-Zhi Fu, Xin-Lu Cheng

Journal:

Physica B: Condensed Matter

Year:

2007

Language:

english

File:

PDF, 178 KB

english, 2007

16

The predicted structural and electronic properties of HfB2 under high pressure: First-principles calculations

Ji-Dong Zhang, Xin-Lu Cheng

Journal:

Physica B: Condensed Matter

Year:

2010

Language:

english

File:

PDF, 694 KB

english, 2010

17

Optical properties of superhard BC5: First-principles calculations

Ji-Dong Zhang, Xin-Lu Cheng, De-Hua Li

Journal:

Physica B: Condensed Matter

Year:

2011

Language:

english

File:

PDF, 1.22 MB

english, 2011

18

Density functional calculations for Ni adsorption on Al(1 1 0)

Jin-Ping Zhang, Xin-Lu Cheng, Xiang-Dong Yang

Journal:

Physica B: Condensed Matter

Year:

2011

Language:

english

File:

PDF, 558 KB

english, 2011

19

Theoretical study on the mechanism of the reaction in gas phase

Xiao-Xia Chen, Xue-Song Feng, Yong-Cheng Wang, Tao Wang, Xin-Lu Liu, Xing-Wen Zheng

Journal:

Chemical Physics Letters

Year:

2007

Language:

english

File:

PDF, 513 KB

english, 2007

20

Calculations of bond dissociation energies and dipole moments in energetic materials using density-functional methods

Fang-Pei Zhang, Xin-Lu Cheng, Zi-Jiang Liu, Qi-Hong Lou, Jun Zhou, Zhi-Jiang Wang

Journal:

Journal of Hazardous Materials

Year:

2007

Language:

english

File:

PDF, 125 KB

english, 2007

21

Photoluminescence properties of the Yb:Er co-doped Al2O3 thin film fabricated by microwave ECR plasma source enhanced RF magnetron sputtering

Qi Song, Cheng-Ren Li, Jian-Yong Li, Wan-Yu Ding, Shu-Feng Li, Jun Xu, Xin-Lu Deng, Chang-Lie Song

Journal:

Optical Materials

Year:

2006

Language:

english

File:

PDF, 226 KB

english, 2006

22

First-principles calculation of elastic and thermodynamic properties of MgO and SrO under high pressure

Yun-Dong Guo, Xin-Lu Cheng, Li-Ping Zhou, Zi-Jiang Liu, Xaing-Dong Yang

Journal:

Physica B: Condensed Matter

Year:

2006

Language:

english

File:

PDF, 162 KB

english, 2006

23

Correlation between normal mode vibrations and impact sensitivities of some secondary explosives

Ge Su-Hong, Cheng Xin-Lu, Wu Li-Sha, Yang Xiang-Dong

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2007

Language:

english

File:

PDF, 146 KB

english, 2007

24

PCM study of the solvent and substituent effects on bond dissociation energies in O-nitrosyl carboxylate compounds

Xiao-Hong Li, Rui-Zhou Zhang, Xin-Lu Cheng, Xiang-Dong Yang

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2007

Language:

english

File:

PDF, 116 KB

english, 2007

25

A DFT study of bond dissociation energies of several alkyl nitrate and nitrite compounds

Xiao-Hong Li, Zheng-Xin Tang, Abraham F. Jalbout, Xian-Zhou Zhang, Xin-Lu Cheng

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2008

Language:

english

File:

PDF, 110 KB

english, 2008

26

First-principles study of the structural and electronic properties of the α modification of zinc diphosphide

Chao-Lei Fan, Xin-Lu Cheng, Hong Zhang

Journal:

physica status solidi (b)

Year:

2009

Language:

english

File:

PDF, 231 KB

english, 2009

27

First-principles study of the structural and electronic properties of the cubic Zr3N4 under high pressure

Qin-Xue Guo, Wing-Keung Kwan, Xin-Lu Cheng, Hong Zhang

Journal:

physica status solidi (b)

Year:

2010

Language:

english

File:

PDF, 291 KB

english, 2010

28

Theoretical study of the band gap of SrS in GW approximation

Xiao-Ling Zhu, Hong Zhang, Gang Chen, Xin-Lu Cheng

Journal:

physica status solidi (b)

Year:

2011

Language:

english

File:

PDF, 267 KB

english, 2011

29

Organometallic-complex-grafted adamantane as novel hydrogen-storage material: A first principles computation

Xiao-Dong Li, Hong Zhang, Yong-Jian Tang, Xin-Lu Cheng

Journal:

physica status solidi (b)

Year:

2012

Language:

english

File:

PDF, 625 KB

english, 2012

30

First principles study on the structure and electronic properties of 2-nitrimino-1-nitroimidazolidine

Hong Zhang, Lian-Jun Xu, Fu-Chun Zhang, Xin-Lu Cheng, Guang-Wen An

Journal:

International Journal of Quantum Chemistry

Year:

2009

Language:

english

File:

PDF, 303 KB

english, 2009

31

Effect of ring annelation on cations [M = H+, Li+, Na+, K+, Be2+, Mg2+, and Ca2+]…benzene interaction: A density functional theory investigation

Xiao-Li Yuan, Xin-Lu Cheng, Xin-Fang Su

Journal:

International Journal of Quantum Chemistry

Year:

2009

Language:

english

File:

PDF, 427 KB

english, 2009

32

Band gaps and the possible effect on impact sensitivity for some nitro aromatic explosive materials

Hong Zhang, Frankie Cheung, Feng Zhao, Xin-Lu Cheng

Journal:

International Journal of Quantum Chemistry

Year:

2009

Language:

english

File:

PDF, 87 KB

english, 2009

33

The effect of ionization and CH3 ligand for hydrogen storage in Co- and Ni-based organometallic compounds

Jing-Hua Guo, Hong Zhang, Yoshiyuki Miyamoto, Xin-Lu Cheng

Journal:

International Journal of Quantum Chemistry

Year:

2011

Language:

english

File:

PDF, 489 KB

english, 2011

34

Quantum Monte Carlo calculations of bond dissociation energies for some nitro and amino molecules

Hong Zhang, Xin-Lu Cheng, Simone Chiesa

Journal:

International Journal of Quantum Chemistry

Year:

2011

Language:

english

File:

PDF, 82 KB

english, 2011

35

Neural networks study on the correlation between impact sensitivity and molecular structures for nitramine explosives

Zhao Jun, Cheng Xin-lu, He Bi, Yang Xiang-dong

Journal:

Structural Chemistry

Year:

2006

Language:

english

File:

PDF, 305 KB

english, 2006

36

Electronic structure and hydrogen bond in the crystal of paracetamol drugs

Guang-Wen An, Hong Zhang, Xin-Lu Cheng, Quan-Lu Zhuo, Yi-Chao Lv

Journal:

Structural Chemistry

Year:

2008

Language:

english

File:

PDF, 326 KB

english, 2008

37

A DFT study on the electronic structure for iridium nitride under high pressure

Qi-lei Li, Hong Zhang, Xin-Lu Cheng

Journal:

Structural Chemistry

Year:

2008

Language:

english

File:

PDF, 398 KB

english, 2008

38

Hydrogen adsorption on Ti containing organometallic structures grafted on silsesquioxanes

Qiu-Xia Bao, Hong Zhang, Shi-Wu Gao, Xiao-Dong Li, Xin-Lu Cheng

Journal:

Structural Chemistry

Year:

2010

Language:

english

File:

PDF, 557 KB

english, 2010

39

Investigation of correlation between impact sensitivities and bond dissociation energies in some triazole energetic compounds

Zhao Jun, Xu Da-hai, Cheng Xin-lu

Journal:

Structural Chemistry

Year:

2010

Language:

english

File:

PDF, 284 KB

english, 2010

40

Optical Properties of Gd–α-Sialon Ceramics: Effect of Carbon Contamination

Wei-Wu Chen, Xin-Lu Su, Pei-Ling Wang, Dong-Sheng Yan, Yi-Bing Cheng, Koji Watari

Journal:

Journal of the American Ceramic Society

Year:

2005

Language:

english

File:

PDF, 354 KB

english, 2005

41

Comparison of the Luminescence Properties of Dy3+ in α-Sialon and Oxynitride Glass

Wei-Wu Chen, Xin-Lu Su, Pei-Ling Wang, Dong-Sheng Yan, Yi-Bing Cheng, Koji Watari

Journal:

Journal of the American Ceramic Society

Year:

2005

Language:

english

File:

PDF, 106 KB

english, 2005

42

First-principles calculations of structural, elastic and electronic properties of TaB2 with AlB2 structure under high pressure

Ji-Dong Zhang, Xin-Lu Cheng, De-Hua Li

Journal:

Computational Materials Science

Year:

2010

Language:

english

File:

PDF, 655 KB

english, 2010

43

High-pressure structural and electronic behaviors of superhard BC5: Density functional calculations

Ji-Dong Zhang, Xin-Lu Cheng

Journal:

Computational Materials Science

Year:

2011

Language:

english

File:

PDF, 531 KB

english, 2011

44

Theoretical investigations of elastic and thermodynamic properties of hexagonal Re3N

Ji-Dong Zhang, Zhen-Dong Yu, Xin-Lu Cheng, De-Hua Li

Journal:

Computational Materials Science

Year:

2012

Language:

english

File:

PDF, 785 KB

english, 2012

45

First-principles study of the elastic and thermodynamic properties of HfB2 with AlB2 structure under high pressure

Ji-Dong Zhang, Xin-Lu Cheng, De-Hua Li

Journal:

Journal of Alloys and Compounds

Year:

2011

Language:

english

File:

PDF, 821 KB

english, 2011

46

GCMC investigation into adamantane-based aromatic frameworks with diamond-like structure as high-capacity hydrogen storage materials

Li, Xiao-Dong, Zhang, Hong, Tang, Yong-Jian, Cheng, Xin-Lu

Journal:

Physical Chemistry Chemical Physics

Year:

2012

Language:

english

File:

PDF, 3.35 MB

english, 2012

47

DENSITY FUNCTIONAL THEORY STUDY OF THE ENERGY TRANSFER RATES, MOLECULAR SIZE, AND ATOMIZATION ENERGIES OF SOME SECONDARY EXPLOSIVE MOLECULES

GE, SU-HONG, DONG, GUANG-XING, CHENG, XIN-LU, SUN, GUI-HUA

Journal:

Journal of Theoretical and Computational Chemistry

Year:

2008

Language:

english

File:

PDF, 204 KB

english, 2008

48

Grand canonical Monte Carlo simulation of isotherm for hydrogen adsorption on nanoporous LiBH4

Ren, Juan, Zhang, Hong, Cheng, Xin-lu

Journal:

Computational Materials Science

Year:

2013

Language:

english

File:

PDF, 1.43 MB

english, 2013

49

Theoretical prediction of the reaction of s-triazine with nitrate radical: A new possible route to generate oxy-s-triazine

Zhang, Ji-Dong, Cheng, Xin-Lu

Journal:

The Journal of Chemical Physics

Year:

2012

Language:

english

File:

PDF, 1.19 MB

english, 2012

50

The pressure effect on the electronic and optical properties of Re3N: first-principles calculations

Ji-Dong Zhang, Xin-Lu Cheng, De-Hua Li

Journal:

Journal of Materials Science

Year:

2013

Language:

english

File:

PDF, 345 KB

english, 2013

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