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
Research Output
- 2018
- 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. 307-318Research output: Journal Publications and Reviews (RGC: 21, 22, 62) › 21_Publication in refereed journal › peer-review
Scopus citations: 7 - 2016
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. 2349-2359Research output: Journal Publications and Reviews (RGC: 21, 22, 62) › 21_Publication in refereed journal › peer-review
Scopus citations: 19- 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. 825-835Research output: Journal Publications and Reviews (RGC: 21, 22, 62) › 21_Publication in refereed journal › peer-review
Scopus citations: 48 - 2015
- 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 others , 30 Apr 2015, In: Journal of Computational Chemistry. 36, 11, p. 844-852Research output: Journal Publications and Reviews (RGC: 21, 22, 62) › 21_Publication in refereed journal › peer-review
Scopus citations: 13 - 2013
- 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. 1997-2005Research output: Journal Publications and Reviews (RGC: 21, 22, 62) › 21_Publication in refereed journal › peer-review
Scopus citations: 24 - 2011
- 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 , 30 Nov 2011, In: Journal of Computational Chemistry. 32, 15, p. 3264-3268Research output: Journal Publications and Reviews (RGC: 21, 22, 62) › 21_Publication in refereed journal › peer-review
Scopus citations: 31 - 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. 2555-2563Research output: Journal Publications and Reviews (RGC: 21, 22, 62) › 21_Publication in refereed journal › peer-review
Scopus citations: 5 - 2008
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. 1399-1407Research output: Journal Publications and Reviews (RGC: 21, 22, 62) › 21_Publication in refereed journal › peer-review
Scopus citations: 8- 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. 466-480Research output: Journal Publications and Reviews (RGC: 21, 22, 62) › 21_Publication in refereed journal › peer-review
Scopus citations: 26 - 2007
- 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. 967-974Research output: Journal Publications and Reviews (RGC: 21, 22, 62) › 21_Publication in refereed journal › peer-review
Scopus citations: 19