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 (2023): CiteScore 6.6 SJR 0.738 SNIP 1.019

Journal

Journal Metrics
1 - 13 out of 13Page size: 20

Research Output

  1. 2024
  2. Online published

    Enhancing protein-ligand binding affinity prediction through sequential fusion of graph and convolutional neural networks

    Yang, Y., Zhang, R. & Lin, Z., 2 Sept 2024, (Online published) In: Journal of Computational Chemistry.

    Research output: Journal Publications and Reviews › RGC 21 - Publication in refereed journal › peer-review

    Scopus citations: 1
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  3. Online published

    An improved DIIS method using a versatile residual matrix to accelerate SCF starting from a crude guess

    Hu, L., Sarwono, Y. P., Ding, Y., He, F. & Zhang, R.-Q., 9 Jul 2024, (Online published) In: Journal of Computational Chemistry.

    Research output: Journal Publications and Reviews › RGC 21 - Publication in refereed journal › peer-review

    Scopus citations: 2
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  4. 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., 30 Mar 2024, In: Journal of Computational Chemistry. 45, 8, p. 487-497

    Research output: Journal Publications and Reviews › RGC 21 - Publication in refereed journal › peer-review

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  5. 2018
  6. 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 Reviews › RGC 21 - Publication in refereed journal › peer-review

    Scopus citations: 12
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  7. 2016

  8. 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 Reviews › RGC 21 - Publication in refereed journal › peer-review

    Scopus citations: 25
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  9. 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 Reviews › RGC 21 - Publication in refereed journal › peer-review

    Scopus citations: 54
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  10. 2015
  11. Published

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

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

    Research output: Journal Publications and Reviews › RGC 21 - Publication in refereed journal › peer-review

    Scopus citations: 19
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  12. 2013
  13. Published

    The α-effect exhibited in gas-phase SN2

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

    Research output: Journal Publications and Reviews › RGC 21 - Publication in refereed journal › peer-review

    Scopus citations: 29
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  14. 2011
  15. 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 others, Zhang, P. & Ding, D. J., 30 Nov 2011, In: Journal of Computational Chemistry. 32, 15, p. 3264-3268

    Research output: Journal Publications and Reviews › RGC 21 - Publication in refereed journal › peer-review

    Scopus citations: 34
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  16. Published

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

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

    Research output: Journal Publications and Reviews › RGC 21 - Publication in refereed journal › peer-review

    Scopus citations: 5
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  17. 2008

  18. 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 Reviews › RGC 21 - Publication in refereed journal › peer-review

    Scopus citations: 9
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  19. Published

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

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

    Research output: Journal Publications and Reviews › RGC 21 - Publication in refereed journal › peer-review

    Scopus citations: 26
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  20. 2007
  21. 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 Reviews › RGC 21 - Publication in refereed journal › peer-review

    Scopus citations: 21
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