International Journal of Quantum Chemistry

International Journal of Quantum Chemistry

ISSNs: 0020-7608

Additional searchable ISSN (electronic): 1097-461X

JOHN WILEY & SONS INC, United States

Scopus rating (2023): CiteScore 4.7 SJR 0.393 SNIP 0.639

Journal

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

Research Output

  1. 2022
  2. Published

    Thermal decomposition and fire-extinguishing mechanism of N(CF2CF3)3 by ReaxFF-based molecular dynamics simulation and density functional theory calculation

    Tao, N., Cheng, Y., Xing, H., Lo, S., Lu, S. & Zhang, H., 15 Jun 2022, In: International Journal of Quantum Chemistry. 122, 12, e26898.

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

    Scopus citations: 1
    Check@CityULib
  3. 2021
  4. Published

    Experimental and ReaxFF-based molecular dynamics studies of the reaction of oxygen with DR-2 as a low global warming potential working fluid

    Tao, N., Cheng, Y., Lu, S., Xing, H., Shahid, M. U., Lo, S. & Zhang, H., 5 Dec 2021, In: International Journal of Quantum Chemistry. 121, 23, e26806.

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

    Check@CityULib
  5. Published

    Machine learning prediction of the optimal carrier concentration and band gap of quaternary thermoelectric materials via element feature descriptors

    Wan, Z., Wang, Q.-D., Liu, D. & Liang, J., 15 Sept 2021, In: International Journal of Quantum Chemistry. 121, 18, e26752.

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

    Scopus citations: 6
    Check@CityULib

  6. Accurate prediction of standard enthalpy of formation based on semiempirical quantum chemistry methods with artificial neural network and molecular descriptors

    Wan, Z., Wang, Q.-D. & Liang, J., 15 Jan 2021, In: International Journal of Quantum Chemistry. 121, 2, e26441.

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

    Scopus citations: 14
    Check@CityULib
  7. 2018
  8. Published

    A scheme of numerical solution for three-dimensional isoelectronic series of hydrogen atom using one-dimensional basis functions

    Rahman, F. U., Zhao, R., Sarwono, Y. P. & Zhang, R.-Q., 5 Oct 2018, In: International Journal of Quantum Chemistry. 118, 19, e25694.

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

    Scopus citations: 10
    Check@CityULib
  9. Published

    Design of conjugated microporous polymer nanotubes for efficient benzene molecular adsorptions

    Fan, W.-J., Zhao, Y.-L., Hu, Y.-C., Shi, H., Tan, D.-Z. & Zhang, R.-Q., 5 Feb 2018, In: International Journal of Quantum Chemistry. 118, 3, e25492.

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

    Scopus citations: 10
    Check@CityULib
  10. 2017
  11. Published

    A Green's function approach to the nonrelativistic radial wave equation of hydrogen atom

    Ur Rahman, F. & Zhang, R.-Q., 5 May 2017, In: International Journal of Quantum Chemistry. 117, 9, e25360.

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

    Scopus citations: 2
    Check@CityULib
  12. 2015
  13. Published

    Correlation between electron delocalization and structural planarization in small water rings

    Wang, B., Wang, L., Dai, X., Gao, Y., Jiang, W., Han, J. & Wang, Z. & 1 others, Zhang, R.-Q., 1 Jul 2015, In: International Journal of Quantum Chemistry. 115, 13, p. 817-819

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

    Scopus citations: 7
    Check@CityULib
  14. Published

    Economical basis sets and their uses in ab initio calculations

    Zhang, R.-Q. & Fan, W.-J., 1 May 2015, In: International Journal of Quantum Chemistry. 115, 9, p. 570-577

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

    Scopus citations: 10
    Check@CityULib
  15. 2009
  16. Published

    Theoretical study on the reactive sites and intramolecular interactions in taxol and its four analogues

    Zhou, H., Zhang, Z. & Cheung, H.-Y., 2009, In: International Journal of Quantum Chemistry. 109, 2, p. 362-372

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

    Check@CityULib
  17. 2008
  18. Published

    Tautomerism of monochalcogenosilanoic acids CH3Si(=O)XH (X = S, Se, Te) in the gas phase and in the polar and aprotic solution: An ab initio computational investigation

    Li, Q.-G., Deng, C., Ren, Y., Wong, N.-B., Chu, S.-Y. & Wang, X., Jan 2008, In: International Journal of Quantum Chemistry. 108, 1, p. 142-150

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

    Scopus citations: 2
    Check@CityULib
  19. 2007
  20. Published

    Theoretical study of molecular interaction between tirapazamine enzymatic catalysis metabolites and water

    LI, L.-C., ZHA, D., ZHENG, Y., WANG, X., TIAN, A.-M. & WONG, N.-B., 2007, In: International Journal of Quantum Chemistry. 107, 2, p. 507-514

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

    Check@CityULib
  21. 2001
  22. Published

    The properties and possible transformation path for C12B24N24

    Yin, H.-M., Zhang, R.-Q., Yang, B.-H., Han, K.-L. & He, G.-Z., 15 Aug 2001, In: International Journal of Quantum Chemistry. 84, 3, p. 363-368

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

    Scopus citations: 2
    Check@CityULib
  23. 1996

  24. Improved scheme to solve the atomic Schrödinger equation in hyperspherical coordinates

    Zhang, R., 1996, In: International Journal of Quantum Chemistry. 59, 3, p. 203-207

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

    Scopus citations: 6
    Check@CityULib
  25. 1993

  26. Solution of atomic and molecular Schrödinger equation described by hyperspherical coordinates

    Deng, C., Zhang, R. & Feng, D., 1993, In: International Journal of Quantum Chemistry. 45, 4, p. 385-390

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

    Scopus citations: 33
    Check@CityULib