Journal of Computational Chemistry

Journal of Computational Chemistry

ISSNs: 0192-8651

Additional searchable ISSN (electronic): 1096-987X

John Wiley & Sons, Inc., United States

Scopus rating (2022): CiteScore 6.8 SJR 0.795 SNIP 1.045

Journal

Journal Metrics

Research Output

  1. 2023
  2. Online published

    A Q-learning method based on coarse-to-fine potential energy surface for locating transition state and reaction pathway

    Xu, W., Zhao, Y., Chen, J., Wan, Z., Yan, D., Zhang, X. & Zhang, R., 15 Nov 2023, (Online published) In: Journal of Computational Chemistry.

    Research output: Journal Publications and ReviewsRGC 21 - Publication in refereed journalpeer-review

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  3. 2018
  4. Published

    Analytical Hessian Fitting Schemes for Efficient Determination of Force-Constant Parameters in Molecular Mechanics

    Wang, R., Ozhgibesov, M. & Hirao, H., 5 Mar 2018, In: Journal of Computational Chemistry. 39, 6, p. 307-318

    Research output: Journal Publications and ReviewsRGC 21 - Publication in refereed journalpeer-review

    Scopus citations: 9
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  5. 2016
  6. Partial hessian fitting for determining force constant parameters in molecular mechanics

    Wang, R., Ozhgibesov, M. & Hirao, H., 5 Oct 2016, In: Journal of Computational Chemistry. p. 2349-2359

    Research output: Journal Publications and ReviewsRGC 21 - Publication in refereed journalpeer-review

    Scopus citations: 19
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  7. Published

    4f fine-structure levels as the dominant error in the electronic structures of binary lanthanide oxides

    Huang, B., 5 Apr 2016, In: Journal of Computational Chemistry. 37, 9, p. 825-835

    Research output: Journal Publications and ReviewsRGC 21 - Publication in refereed journalpeer-review

    Scopus citations: 53
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  8. 2015
  9. Published

    Probing the reactivity of microhydrated α-nucleophile in the anionic gas-phase SN2 reaction

    Zhao, W., Yu, J., Ren, S., Wei, X., Qiu, F., Li, P., Li, H., & 8 othersZhou, Y., Yin, C., Chen, A., Li, H., Zhang, L., Zhu, J., Ren, Y. & Lau, K., 30 Apr 2015, In: Journal of Computational Chemistry. 36, 11, p. 844-852

    Research output: Journal Publications and ReviewsRGC 21 - Publication in refereed journalpeer-review

    Scopus citations: 15
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  10. 2013
  11. Published

    The α-effect exhibited in gas-phase SN2

    Ren, Y., Wei, X., Ren, S., Lau, K., Wong, N. & Li, W., 5 Sept 2013, In: Journal of Computational Chemistry. 34, 23, p. 1997-2005

    Research output: Journal Publications and ReviewsRGC 21 - Publication in refereed journalpeer-review

    Scopus citations: 26
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  12. 2011
  13. Published

    Interactions between free radicals and a graphene fragment: Physical versus chemical bonding, charge transfer, and deformation

    Wang, F. T., Chen, L., Tian, C. J., Meng, Y., Wang, Z. G., Zhang, R. Q., Jin, M. X., & 2 othersZhang, P. & Ding, D. J., 30 Nov 2011, In: Journal of Computational Chemistry. 32, 15, p. 3264-3268

    Research output: Journal Publications and ReviewsRGC 21 - Publication in refereed journalpeer-review

    Scopus citations: 33
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  14. Published

    Theoretical study on the ring-opening isomerization reaction mechanism of the ring isomers of N8H8

    Wu, H., Cai, W., Li, L., Tian, A. & Wong, N., Sept 2011, In: Journal of Computational Chemistry. 32, 12, p. 2555-2563

    Research output: Journal Publications and ReviewsRGC 21 - Publication in refereed journalpeer-review

    Scopus citations: 5
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  15. 2008
  16. A reactive bond orbital investigation of the Diels-Alder reaction between 1,3-butadiene and ethylene: Energy decomposition, state correlation diagram, and electron density analyses

    Hirao, H., 15 Jul 2008, In: Journal of Computational Chemistry. 29, 9, p. 1399-1407

    Research output: Journal Publications and ReviewsRGC 21 - Publication in refereed journalpeer-review

    Scopus citations: 9
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  17. Published

    A comprehensive theoretical study on the hydrolysis of carbonyl sulfide in the neutral water

    Deng, C., Li, Q., Ren, Y., Wong, N., Chu, S. & Zhu, H., Feb 2008, In: Journal of Computational Chemistry. 29, 3, p. 466-480

    Research output: Journal Publications and ReviewsRGC 21 - Publication in refereed journalpeer-review

    Scopus citations: 26
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  18. 2007
  19. Published

    Computation of large systems with an economic basis set: Structures and reactivity indices of nucleic acid base pairs from density functional theory

    Fan, W. J., Zhang, R. Q. & Liu, S., 15 Apr 2007, In: Journal of Computational Chemistry. 28, 5, p. 967-974

    Research output: Journal Publications and ReviewsRGC 21 - Publication in refereed journalpeer-review

    Scopus citations: 19
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