Journal of Molecular Modeling

Journal of Molecular Modeling

ISSNs: 1610-2940

Additional searchable ISSN (Electronic): 0948-5023

Springer, Germany

Scopus rating (2021): CiteScore 2.9 SJR 0.344 SNIP 0.625

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

    Scopus citations: 1
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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: 3
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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: 47
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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: 19
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  7. Published

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

    Yu, Z. & Lau, D., May 2015, In: Journal of Molecular Modeling. 21, 5, 128.

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

    Scopus citations: 22
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  8. 2014
  9. Understanding the effects of the number of pyrazines and their positions on charge-transport properties in silylethynylated N-heteropentacenes

    Zhang, S., Chen, X., Fan, J., Guo, J., Ren, A. & Li, Y., 30 Nov 2014, In: Journal of Molecular Modeling. 20, 11, p. 1-15 2502.

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

    Scopus citations: 4
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  10. 2012
  11. 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: 8
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  12. 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: 19
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  13. 2011
  14. 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: 11
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  15. 2010
  16. 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: 67
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