Computational and Theoretical Chemistry
Computational and Theoretical Chemistry
ISSNs: 2210-271X, 0166-1280
Additional searchable ISSN (electronic): 2210-2728
Elsevier BV, Netherlands
Scopus rating (2023): CiteScore 4.2 SJR 0.405 SNIP 0.607
Journal
Research Output
- 2021
- Published
Ab initio study of graphitic-N and pyridinic-N doped graphene for catalytic oxygen reduction reactions
Wu, H. & Sit, P.H.-L., Jul 2021, In: Computational and Theoretical Chemistry. 1201, 113292.Research output: Journal Publications and Reviews › RGC 21 - Publication in refereed journal › peer-review
Scopus citations: 19 - 2020
Electric field effects on organic photovoltaic heterojunction interfaces: The model case of pentacene/C60
Bai, R.-R., Zhang, C.-R., Liu, Z.-J., Chen, X.-K., Wu, Y.-Z., Wang, W. & Chen, H.-S., 15 Sept 2020, In: Computational and Theoretical Chemistry. 1186, 112914.Research output: Journal Publications and Reviews › RGC 21 - Publication in refereed journal › peer-review
Scopus citations: 18- 2016
- Published
Aggregation of metal-free organic sensitizers on TiO2(1 0 1) surface for use in dye-sensitized solar cells: A computational investigation
Fan, W.-J., Cai, J.-W., Yang, G.-J., Chi, J.-W., Zhou, D., Tan, D.-Z. & Zhang, R.-Q., 1 Oct 2016, In: Computational and Theoretical Chemistry. 1093, p. 1-8Research output: Journal Publications and Reviews › RGC 21 - Publication in refereed journal › peer-review
Scopus citations: 7 - 2013
- Published
Zwitterions are the most stable form for neutral arginylglycine in gas phase: Clear theoretical evidence
Wang, C., Lin, Z. & Zhang, R., 5 Mar 2013, In: Computational and Theoretical Chemistry. 1008, p. 96-102Research output: Journal Publications and Reviews › RGC 21 - Publication in refereed journal › peer-review
Scopus citations: 9 - Published
Theoretical investigation on the cylinder-shaped N66 cage
Zhou, H., Beuve, M., Yang, F., Wong, N.-B. & Li, W.-K., 1 Feb 2013, In: Computational and Theoretical Chemistry. 1005, p. 68-74Research output: Journal Publications and Reviews › RGC 21 - Publication in refereed journal › peer-review
Scopus citations: 8 - 2010
- Published
Substituent effects on electronic character of the CN group and trans/cis isomerization in the C-substituted imine derivatives: A computational study
He, S., Tan, Y., Xiao, X., Zhu, L., Guo, Y., Li, M. & Tian, A. & 2 others, , Jul 2010, In: Journal of Molecular Structure: THEOCHEM. 951, 1-3, p. 7-13Research output: Journal Publications and Reviews › RGC 22 - Publication in policy or professional journal
Scopus citations: 29 - 2009
- Published
Density functional theory study on hydrogen bonding interaction of luteolin-(H2O)n
Li, L.-C., Hu, F., Cai, W.-F., Tian, A.-M. & Wong, N.-B., 15 Oct 2009, In: Journal of Molecular Structure: THEOCHEM. 911, 1-3, p. 98-104Research output: Journal Publications and Reviews › RGC 22 - Publication in policy or professional journal
Scopus citations: 6 - 2008
- Published
Theoretical study of structures and properties of cyclobutadiene, cyclopentadiene and benzene and their nitrogen isoelectronic equivalents
Liang, X., Pu, X., Liao, X., Wong, N.-B. & Tian, A., 15 Jul 2008, In: Journal of Molecular Structure: THEOCHEM. 860, 1-3, p. 86-94Research output: Journal Publications and Reviews › RGC 22 - Publication in policy or professional journal
Scopus citations: 9 - Published
Theoretical predictive study on N7H7 hydronitrogen compounds
Mao, S., Pu, X., Li, L., Wong, N.-B. & Tian, A., 15 Jun 2008, In: Journal of Molecular Structure: THEOCHEM. 858, 1-3, p. 12-17Research output: Journal Publications and Reviews › RGC 22 - Publication in policy or professional journal
Scopus citations: 4 - Published
Theoretical study on the structures and stabilities of the isomers of N6H6
Fan, J.-J., Tan, Y.-X., Li, L.-C., Wang, X., Tian, A.-M. & Wong, N.-B., 15 Feb 2008, In: Journal of Molecular Structure: THEOCHEM. 850, 1-3, p. 55-60Research output: Journal Publications and Reviews › RGC 22 - Publication in policy or professional journal
Scopus citations: 6 - 2007
- Published
Keto-enol tautomerization of cyanuric acid in the gas phase and in water and methanol
Liang, X., Pu, X., Zhou, H., Wong, N.-B. & Tian, A., 20 Aug 2007, In: Journal of Molecular Structure: THEOCHEM. 816, 1-3, p. 125-136Research output: Journal Publications and Reviews › RGC 22 - Publication in policy or professional journal
Scopus citations: 36 - 2000
Basis set effects on the intermolecular interaction of the CF4-CF4 system
Parra, R. D. & Zeng, X. C., 30 May 2000, In: Journal of Molecular Structure: THEOCHEM. 503, 3, p. 213-220Research output: Journal Publications and Reviews › RGC 21 - Publication in refereed journal › peer-review
Scopus citations: 14- 1999
A Gaussian-2 ab initio study of [C2H5S]+ ions: III. H2 and CH4 eliminations from CH3CHSH+ and CH3SCH+ 2
Chiu, S. W., Lau, K. C., Li, W. K., Ma, N. L., Cheung, Y. S. & Ng, C. Y., 1 Nov 1999, In: Journal of Molecular Structure: THEOCHEM. 490, 1-3, p. 109-124Research output: Journal Publications and Reviews › RGC 22 - Publication in policy or professional journal
Scopus citations: 8- 1998
Theoretical studies on force titration of amino-group-terminated self-assembled monolayers
Wang, J., Zhang, H., He, H., Hou, T., Liu, Z. & Xu, X., 5 Oct 1998, In: Journal of Molecular Structure: THEOCHEM. 451, 3, p. 295-303Research output: Journal Publications and Reviews › RGC 21 - Publication in refereed journal › peer-review
Scopus citations: 7Cooperativity effects in cyclic trifluoromethanol trimer: An ab initio study
Doering, W. E., Parra, R. D. & Zeng, X. C., 20 Apr 1998, In: Journal of Molecular Structure: THEOCHEM. 431, 1-2, p. 119-126Research output: Journal Publications and Reviews › RGC 21 - Publication in refereed journal › peer-review
Scopus citations: 10
