Journal of Molecular Modeling

Journal of Molecular Modeling

ISSNs: 1610-2940

Additional searchable ISSN (Electronic): 0948-5023

Springer, Germany

Scopus (2020), Scopus (2020), Scopus (2020), Scopus (2020), Scopus (2020), Scopus (2020), Scopus rating (2021)

Journal

Journal Metrics

Research Output

  1. 2017
  2. Published

    DFT study of benzyl alcohol/TiO2 interfacial surface complex: reaction pathway and mechanism of visible light absorption

    Zhao, L., Gu, F. L., Kim, M., Miao, M. & Zhang, R., Oct 2017, In : Journal of Molecular Modeling. 23, 285.

    Research output: Journal Publications and Reviews (RGC: 21, 22, 62)21_Publication in refereed journalpeer-review

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  3. Published

    Microsolvation effects on the reactivity of oxy-nucleophiles: the case of gas-phase SN2 reactions of YO(CH3OH)n=1,2 towards CH3Cl

    Yun-Yun, L., Fang-Zhou, Q., Jun, Z., Yi, R. & Kai-Chung, L., Jun 2017, In : Journal of Molecular Modeling. 23, 192, 192.

    Research output: Journal Publications and Reviews (RGC: 21, 22, 62)21_Publication in refereed journalpeer-review

    Scopus citations: 2
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  4. Published

    Evaluating frontier orbital energy and HOMO/LUMO gap with descriptors from density functional reactivity theory

    Huang, Y., Rong, C., Zhang, R. & Liu, S., 1 Jan 2017, In : Journal of Molecular Modeling. 23, 1, 3.

    Research output: Journal Publications and Reviews (RGC: 21, 22, 62)21_Publication in refereed journalpeer-review

    Scopus citations: 24
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  5. 2015
  6. Published

    Molecular dynamic simulations of the water absorbency of hydrogels

    Ou, X., Han, Q., Dai, H. & Wang, J., Sep 2015, In : Journal of Molecular Modeling. 21, 9, 231.

    Research output: Journal Publications and Reviews (RGC: 21, 22, 62)21_Publication in refereed journalpeer-review

    Scopus citations: 12
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  7. Published

    Development of a coarse-grained α-chitin model on the basis of MARTINI forcefield

    Yu, Z. & Lau, D., 1 May 2015, In : Journal of Molecular Modeling. 21, 5

    Research output: Journal Publications and Reviews (RGC: 21, 22, 62)21_Publication in refereed journalpeer-review

    Scopus citations: 17
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  8. 2012
  9. Characteristic vibration patterns of odor compounds from bread-baking volatiles upon protein binding: Density functional and ONIOM study and principal component analysis

    Treesuwan, W., Hirao, H., Morokuma, K. & Hannongbua, S., May 2012, In : Journal of Molecular Modeling. 18, 5, p. 2227-2240

    Research output: Journal Publications and Reviews (RGC: 21, 22, 62)21_Publication in refereed journalpeer-review

    Scopus citations: 7
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  10. A combined experimental and computational study on the material properties of shape memory polyurethane

    Zhang, C., Hu, J., Ji, F., Fan, Y. & Liu, Y., Apr 2012, In : Journal of Molecular Modeling. 18, 4, p. 1263-1271

    Research output: Journal Publications and Reviews (RGC: 21, 22, 62)21_Publication in refereed journalpeer-review

    Scopus citations: 18
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  11. 2011
  12. Published

    Cooperative effect of water molecules in the self-catalyzed neutral hydrolysis of isocyanic acid: A comprehensive theoretical study

    Wei, X., Sun, X., Wu, X., Geng, S., Ren, Y., Wong, N. & Li, W., Aug 2011, In : Journal of Molecular Modeling. 17, 8, p. 2069-2082

    Research output: Journal Publications and Reviews (RGC: 21, 22, 62)21_Publication in refereed journalpeer-review

    Scopus citations: 7
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  13. 2010
  14. Theoretical study of hydrogen bonding interactions on MDI-based polyurethane

    Zhang, C., Hu, J., Chen, S. & Ji, F., Aug 2010, In : Journal of Molecular Modeling. 16, 8, p. 1391-1399

    Research output: Journal Publications and Reviews (RGC: 21, 22, 62)21_Publication in refereed journalpeer-review

    Scopus citations: 54
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