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CASTEP Scientific References - 2018

  1. Na Jin, Yanqing Yang, Xian Luo, Shuai Liu, Pengtao Li,
    Theoretical investigation on the adsorption and dissociation behaviors of TiCl4 on pyrolytic carbon surface,
    Applied Surface Science 427 (2018) 156-165 ( abstract )
  2. Wenhan Zhou et al.,
    Stability enhancement and electronic tunability of two-dimensional SbIV compounds via surface functionalization,
    Applied Surface Science 427 (2018) 363-368 ( abstract )
  3. Francis Opoku, Krishna Kuben Govender, Cornelia Gertina Catharina Elizabeth van Sittert, Penny Poomani Govender,
    Insights into the photocatalytic mechanism of mediator-free direct Z-scheme g-C3N4/Bi2MoO6(010) and g-C3N4/Bi2WO6(010) heterostructures: A hybrid density functional theory study,
    Applied Surface Science 427 (2018) 487-498 ( abstract )
  4. Ruishen Meng et al.,
    Novel GaN-based nanocomposites: Effective band structure and optical property tuning by tensile strain or external field,
    Applied Surface Science 427 (2018) 554-562 ( abstract )
  5. Menghui Fan et al.,
    The defects regulating for the electronic structure and optical properties of 4H-SiC with (0001) surface,
    Applied Surface Science 427 (2018) 851-856 ( abstract )
  6. Chu-Ya Wang et al.,
    Enhanced photocatalytic degradation of bisphenol A by Co-doped BiOCl nanosheets under visible light irradiation,
    Applied Catalysis B: Environmental 221 (2018) 320-328 ( abstract )
  7. Ali Reza Farhadizadeh, Ahmad Ali Amadeh, Hamidreza Ghomi,
    The effect of metal transition dopant on electronic and mechanical properties of titanium nitride: First principle method,
    Computational Materials Science 141 (2018) 82-90 ( abstract )
  8. Bei Sun, Xiaopeng Yang, Duo Zhao, Liqiang Zhang,
    First-principles study of adsorption mechanism of NH3 on different ZnO surfaces on organics photocatalytic degradation purpose,
    Computational Materials Science 141 (2018) 133-140 ( abstract )
  9. Bo Kong, Ti-Xian Zeng, Yong-Gang Wu, Zhi-Jian Fu, Zhu-Wen Zhou,
    Ab initio GGA+U investigations of the electronic properties and magnetic orderings in Mn, Gd doped ZB/WZ structural CdSe,
    Computational Materials Science 142 (2018) 14-24 ( abstract )
  10. Shaobo Zhang, Liwei Shi,
    Pressure-dependent structural, elastic, electronic and vibrational studies of Ba2InMO6 (M = Ta, Nb) from first principles,
    Computational Materials Science 142 (2018) 99-107 ( abstract )
  11. Jose Luis Cuevas et al.,
    First principles band gap engineering of [110] oriented 3C-SiC nanowires,
    Computational Materials Science 142 (2018) 268-276 ( abstract )
  12. Jie Deng, Zong-Yan Zhao,
    Electronic structure and optical properties of bismuth chalcogenides Bi2Q3 (Q = O, S, Se, Te) by first-principles calculations,
    Computational Materials Science 142 (2018) 312-319 ( abstract )
  13. Wenming Sun et al.,
    Enhanced works of separation for (0001)ZnO|(111)ZrO2 interfaces via ion-doping in ZnO: Data-mining and density function theory study,
    Computational Materials Science 142 (2018) 410-416 ( abstract )
  14. A. Majchrowski et al.,
    Bi3TeBO9: electronic structure, optical properties and photoinduced phenomena,
    Journal of Materials Science 53 (2018) 1217-1226 ( abstract )
  15. Qingyang Fan et al.,
    Theoretical investigations of group IV alloys in the Lonsdaleite phase,
    Journal of Materials Science 53 (2018) 2785-2801 ( abstract )
  16. Guohui Yi et al.,
    Structural, elastic and anisotropic properties of CuZr from first-principles calculations,
    Materials Chemistry and Physics 203 (2018) 166-172 ( abstract )
  17. Nadhira Bioud et al.,
    High-pressure phase transition and thermodynamic properties from first-principles calculations: Application to cubic copper iodide,
    Materials Chemistry and Physics 203 (2018) 362-373 ( abstract )
  18. Ningning Song, Xiaodong Li,
    Unveiling polytype transformation assisted growth mechanism in boron carbide nanowires,
    Journal of Crystal Growth 481 (2018) 11-17 ( abstract )
  19. Tianru Qin et al.,
    High-pressure dielectric behavior of polycrystalline CaMoO4: The role of grain boundaries,
    Journal of Alloys and Compounds 730 (2018) 1-6 ( abstract )
  20. Enamul Haque, M. Anwar Hossain,
    First-principles study of mechanical, thermodynamic, transport and superconducting properties of Sr3SnO,
    Journal of Alloys and Compounds 730 (2018) 279-283 ( abstract )
  21. Dong-Yun Gui, Chun-Hai Wang, Wenjun Zhu, Chuanmin Meng,
    Phase controlled Raman modes and dielectric properties in (1-x)MgTiO3-x(Mg4Ta2O9)1/3,
    Journal of Alloys and Compounds 730 (2018) 434-440 ( abstract )
  22. Mei Xiong et al.,
    Hard three-dimensional BN framework with one-dimensional metallicity,
    Journal of Alloys and Compounds 731 (2018) 364-368 ( abstract )
  23. Wen-Fei Zhu, Qun Luo, Jie-Yu Zhang, Qian Li,
    Phase equilibria of Mg-La-Zr system and thermal conductivity of selected alloys,
    Journal of Alloys and Compounds 731 (2018) 784-795 ( abstract )
  24. S. Subramanian et al.,
    Lithium uptake in strontium chlorapatite – A combined experimental and first principles study,
    Journal of Alloys and Compounds 731 (2018) 1247-1255 ( abstract )
  25. Yanchun Zhou, Huimin Xiang, Fuzhi Dai and Zhihai Feng,
    M2YSi (M=Rh, Ir): Theoretically predicted damage-tolerant MAX phase-like layered silicides,
    Journal of the American Ceramic Society 101 (2018) 365-375 ( abstract )
  26. Zhiqin Wen et al.,
    First-principles investigation of martensitic transformation and magnetic properties of Ni2XAl (X=Cr, Fe, Co) Heusler compounds,
    Intermetallics 92 (2018) 15-19 ( abstract )
  27. Zhizhong Zhang, Xiaoyu Dong, Zhaohui Chen, Yunjing Shi, Qun Jing,
    Pb10V6O25: A new lead vanadate with apatite structure,
    Journal of Molecular Structure 1151 (2018) 223-229 ( abstract )
  28. M.Ya. Rudysh et al.,
    Ab initio calculations of the electronic structure and specific optical features of β-LiNH4SO4 single crystals,
    Physica B: Condensed Matter 528 (2018) 37-46 ( abstract )
  29. Liqin Zhou, Yu Guo, Jijun Zhao,
    GeAs and SiAs monolayers: Novel 2D semiconductors with suitable band structures,
    Physica E: Low-dimensional Systems and Nanostructures 95 (2018) 149-153 ( abstract )
  30. Erol Yildirim, Mine Yurtsever, Bulent Eriman and Nurseli Uyanik,
    Experimental and MD simulation study on the physical and mechanical properties of organically modified montmorillonite clay and compatibilized linear low density polyethylene nanocomposites,
    Journal of Applied Polymer Science 135 (2018) 45817 ( abstract )
  31. Yuan Sun et al.,
    First principles study of the magnetic properties and charge transfer of Ni-doped BiFeO3,
    Journal of Magnetism and Magnetic Materials 449 (2018) 10-16 ( abstract )
  32. Y.J. Zhang, Z.H. Liu, G.D. Liu, X.Q. Ma, Z.X. Cheng,
    Robust fully-compensated ferrimagnetism and semiconductivity in inverse Heusler compounds: Ti2VZ (Z = P, As, Sb, Bi),
    Journal of Magnetism and Magnetic Materials 449 (2018) 515-521 ( abstract )
  33. Anton Tamtogl et al.,
    Ultrafast molecular transport on carbon surfaces: The diffusion of ammonia on graphite,
    Carbon 126 (2018) 23-30 ( abstract )

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