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
Research Output
- 2024
- 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 - 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 - 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. 487-497Research output: Journal Publications and Reviews › RGC 21 - Publication in refereed journal › peer-review
- 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 - Publication in refereed journal › peer-review
Scopus citations: 12 - 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 - Publication in refereed journal › peer-review
Scopus citations: 25- 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 - Publication in refereed journal › peer-review
Scopus citations: 54 - 2015
- 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, , 30 Apr 2015, In: Journal of Computational Chemistry. 36, 11, p. 844-852Research output: Journal Publications and Reviews › RGC 21 - Publication in refereed journal › peer-review
Scopus citations: 19 - 2013
- 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. 1997-2005Research output: Journal Publications and Reviews › RGC 21 - Publication in refereed journal › peer-review
Scopus citations: 29 - 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 - Publication in refereed journal › peer-review
Scopus citations: 34 - 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. 2555-2563Research output: Journal Publications and Reviews › RGC 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 - Publication in refereed journal › peer-review
Scopus citations: 9- 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. 466-480Research output: Journal Publications and Reviews › RGC 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 - Publication in refereed journal › peer-review
Scopus citations: 21