Computational and Theoretical Chemistry

Computational and Theoretical Chemistry

ISSNs: 2210-271X, 0166-1280

Additional searchable ISSN (Electronic): 2210-2728

Elsevier BV, Netherlands

Scopus rating (2021): CiteScore 3.1 SJR 0.346 SNIP 0.561

Journal

Journal Metrics
1 - 15 out of 15Page size: 20

Research Output

  1. 2021
  2. Published

    Ab initio study of graphitic-N and pyridinic-N doped graphene for catalytic oxygen reduction reactions

    Wu, H. & Sit, P. H., Jul 2021, In: Computational and Theoretical Chemistry. 1201, 113292.

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

    Scopus citations: 9
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  3. 2020

  4. Electric field effects on organic photovoltaic heterojunction interfaces: The model case of pentacene/C60

    Bai, R., Zhang, C., Liu, Z., Chen, X., Wu, Y., Wang, W. & Chen, H., 15 Sep 2020, In: Computational and Theoretical Chemistry. 1186, 112914.

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

    Scopus citations: 8
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  5. 2016
  6. Published

    Aggregation of metal-free organic sensitizers on TiO2(1 0 1) surface for use in dye-sensitized solar cells: A computational investigation

    Fan, W., Cai, J., Yang, G., Chi, J., Zhou, D., Tan, D. & Zhang, R., 1 Oct 2016, In: Computational and Theoretical Chemistry. 1093, p. 1-8

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

    Scopus citations: 7
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  7. 2013
  8. Published

    Zwitterions are the most stable form for neutral arginylglycine in gas phase: Clear theoretical evidence

    Wang, C., Lin, Z. & Zhang, R., 5 Mar 2013, In: Computational and Theoretical Chemistry. 1008, p. 96-102

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

    Scopus citations: 9
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  9. Published

    Theoretical investigation on the cylinder-shaped N66 cage

    Zhou, H., Beuve, M., Yang, F., Wong, N. & Li, W., 1 Feb 2013, In: Computational and Theoretical Chemistry. 1005, p. 68-74

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

    Scopus citations: 6
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  10. 2010
  11. Published

    Substituent effects on electronic character of the CN group and trans/cis isomerization in the C-substituted imine derivatives: A computational study

    He, S., Tan, Y., Xiao, X., Zhu, L., Guo, Y., Li, M., Tian, A., & 2 othersPu, X. & Wong, N., Jul 2010, In: Journal of Molecular Structure: THEOCHEM. 951, 1-3, p. 7-13

    Research output: Journal Publications and Reviews (RGC: 21, 22, 62) › 22_Publication in policy or professional journal

    Scopus citations: 21
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  12. 2009
  13. Published

    Density functional theory study on hydrogen bonding interaction of luteolin-(H2O)n

    Li, L., Hu, F., Cai, W., Tian, A. & Wong, N., 15 Oct 2009, In: Journal of Molecular Structure: THEOCHEM. 911, 1-3, p. 98-104

    Research output: Journal Publications and Reviews (RGC: 21, 22, 62) › 22_Publication in policy or professional journal

    Scopus citations: 6
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  14. 2008
  15. Published

    Theoretical study of structures and properties of cyclobutadiene, cyclopentadiene and benzene and their nitrogen isoelectronic equivalents

    Liang, X., Pu, X., Liao, X., Wong, N. & Tian, A., 15 Jul 2008, In: Journal of Molecular Structure: THEOCHEM. 860, 1-3, p. 86-94

    Research output: Journal Publications and Reviews (RGC: 21, 22, 62) › 22_Publication in policy or professional journal

    Scopus citations: 8
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  16. Published

    Theoretical predictive study on N7H7 hydronitrogen compounds

    Mao, S., Pu, X., Li, L., Wong, N. & Tian, A., 15 Jun 2008, In: Journal of Molecular Structure: THEOCHEM. 858, 1-3, p. 12-17

    Research output: Journal Publications and Reviews (RGC: 21, 22, 62) › 22_Publication in policy or professional journal

    Scopus citations: 4
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  17. Published

    Theoretical study on the structures and stabilities of the isomers of N6H6

    Fan, J., Tan, Y., Li, L., Wang, X., Tian, A. & Wong, N., 15 Feb 2008, In: Journal of Molecular Structure: THEOCHEM. 850, 1-3, p. 55-60

    Research output: Journal Publications and Reviews (RGC: 21, 22, 62) › 22_Publication in policy or professional journal

    Scopus citations: 4
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  18. 2007
  19. Published

    Keto-enol tautomerization of cyanuric acid in the gas phase and in water and methanol

    Liang, X., Pu, X., Zhou, H., Wong, N. & Tian, A., 20 Aug 2007, In: Journal of Molecular Structure: THEOCHEM. 816, 1-3, p. 125-136

    Research output: Journal Publications and Reviews (RGC: 21, 22, 62) › 22_Publication in policy or professional journal

    Scopus citations: 31
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  20. 2000

  21. Basis set effects on the intermolecular interaction of the CF4-CF4 system

    Parra, R. D. & Zeng, X. C., 30 May 2000, In: Journal of Molecular Structure: THEOCHEM. 503, 3, p. 213-220

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

    Scopus citations: 14
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  22. 1999

  23. A Gaussian-2 ab initio study of [C2H5S]+ ions: III. H2 and CH4 eliminations from CH3CHSH+ and CH3SCH+ 2

    Chiu, S. W., Lau, K. C., Li, W. K., Ma, N. L., Cheung, Y. S. & Ng, C. Y., 1 Nov 1999, In: Journal of Molecular Structure: THEOCHEM. 490, 1-3, p. 109-124

    Research output: Journal Publications and Reviews (RGC: 21, 22, 62) › 22_Publication in policy or professional journal

    Scopus citations: 8
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  24. 1998

  25. Theoretical studies on force titration of amino-group-terminated self-assembled monolayers

    Wang, J., Zhang, H., He, H., Hou, T., Liu, Z. & Xu, X., 5 Oct 1998, In: Journal of Molecular Structure: THEOCHEM. 451, 3, p. 295-303

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

    Scopus citations: 7
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  26. Cooperativity effects in cyclic trifluoromethanol trimer: An ab initio study

    Doering, W. E., Parra, R. D. & Zeng, X. C., 20 Apr 1998, In: Journal of Molecular Structure: THEOCHEM. 431, 1-2, p. 119-126

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

    Scopus citations: 10
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