Journal of Chemical Theory and Computation
Journal of Chemical Theory and Computation
ISSNs: 1549-9618
Additional searchable ISSN (electronic): 1549-9626
American Chemical Society, United States
Scopus rating (2023): CiteScore 9.9 SJR 1.457 SNIP 1.433
Journal
Research Output
- 2024
- Published
Automatic Feature Selection for Atom-Centered Neural Network Potentials Using a Gradient Boosting Decision Algorithm
Li, R., Wang, J., Singh, A., Li, B., Song, Z., Zhou, C. & Li, L., 10 Dec 2024, In: Journal of Chemical Theory and Computation. 20, 23, p. 10564-10573Research output: Journal Publications and Reviews › RGC 21 - Publication in refereed journal › peer-review
- Published
Charge-Optimized Electrostatic Interaction Atom-Centered Neural Network Algorithm
Song, Z., Han, J., Henkelman, G. & Li, L., 12 Mar 2024, In: Journal of Chemical Theory and Computation. 20, 5, p. 2088-2097Research output: Journal Publications and Reviews › RGC 21 - Publication in refereed journal › peer-review
Scopus citations: 4 - 2019
- Published
Oxidation-State Constrained Density Functional Theory for the Study of Electron-Transfer Reactions
Ku, C. & Sit, P.H.-L., 10 Sept 2019, In: Journal of Chemical Theory and Computation. 18, 9, p. 4781−4789Research output: Journal Publications and Reviews › RGC 21 - Publication in refereed journal › peer-review
Scopus citations: 16 - 2013
New computational approach to determine liquid-solid phase equilibria of water confined to slit nanopores
Kaneko, T., Bai, J., Yasuoka, K., Mitsutake, A. & Zeng, X. C., 13 Aug 2013, In: Journal of Chemical Theory and Computation. 9, 8, p. 3299-3310Research output: Journal Publications and Reviews › RGC 21 - Publication in refereed journal › peer-review
Scopus citations: 25Molecular insight into different denaturing efficiency of urea, guanidinium, and methanol: A comparative simulation study
Koishi, T., Yasuoka, K., Willow, S. Y., Fujikawa, S. & Zeng, X. C., 11 Jun 2013, In: Journal of Chemical Theory and Computation. 9, 6, p. 2540-2551Research output: Journal Publications and Reviews › RGC 21 - Publication in refereed journal › peer-review
Scopus citations: 19Self-assembly of triblock janus nanoparticle in nanotube
Arai, N., Yausoka, K. & Zeng, X. C., 8 Jan 2013, In: Journal of Chemical Theory and Computation. 9, 1, p. 179-187Research output: Journal Publications and Reviews › RGC 21 - Publication in refereed journal › peer-review
Scopus citations: 33- 2012
Two dimensional epitaxial Water Adlayer on Mica with graphene coating: An ab initio molecular dynamics study
Li, H. & Zeng, X. C., 11 Sept 2012, In: Journal of Chemical Theory and Computation. 8, 9, p. 3034-3043Research output: Journal Publications and Reviews › RGC 21 - Publication in refereed journal › peer-review
Scopus citations: 39- 2011
Size-dependent phase changes in water clusters
Kaneko, T., Akimoto, T., Yasuoka, K., Mitsutake, A. & Zeng, X. C., 11 Oct 2011, In: Journal of Chemical Theory and Computation. 7, 10, p. 3083-3087Research output: Journal Publications and Reviews › RGC 21 - Publication in refereed journal › peer-review
Scopus citations: 20- Published
Electron transport suppression from tip-π State interaction on Si(100)-2 × 1 surfaces
Dou, K. P., Fan, W., Niehaus, T. A., Frauenheim, T., Wang, C. L., Zhang, X. H. & Zhang, R. Q., 8 Mar 2011, In: Journal of Chemical Theory and Computation. 7, 3, p. 707-712Research output: Journal Publications and Reviews › RGC 21 - Publication in refereed journal › peer-review
Scopus citations: 5 - 2010
Quantum Mechanical and Quantum Mechanical/Molecular Mechanical Studies of the Iron-Dioxygen Intermediates and Proton Transfer in Superoxide Reductase
Sit, P.H.-L., Migliore, A., Ho, M.-H. & Klein, M. L., 14 Sept 2010, In: Journal of Chemical Theory and Computation. 6, 9, p. 2896-2909Research output: Journal Publications and Reviews › RGC 21 - Publication in refereed journal › peer-review
Scopus citations: 19- 2009
- Published
Quantum mechanical quantification of weakly interacting complexes of peptides with single-walled carbon nanotubes
Fan, W., Zeng, J. & Zhang, R., Oct 2009, In: Journal of Chemical Theory and Computation. 5, 10, p. 2879-2885Research output: Journal Publications and Reviews › RGC 21 - Publication in refereed journal › peer-review
Scopus citations: 35 - Published
Exploring the reactivity trends in the E2 and SN2 Reactions of X- + CH3CH2Cl (X = F, Cl, Br, HO, HS, HSe, NH2 PH2, AsH2,CH3, SiH3, and GeH 3)
Wu, X.-P., Sun, X.-M., Wei, X.-G., Ren, Y., Wong, N.-B. & Li, W.-K., 9 Jun 2009, In: Journal of Chemical Theory and Computation. 5, 6, p. 1597-1606Research output: Journal Publications and Reviews › RGC 21 - Publication in refereed journal › peer-review
Scopus citations: 48 Evaluation of electronic coupling in transition-metal systems using DFT: Application to the hexa-aquo ferric-ferrous redox couple
Migliore, A., Sit, P.H.-L. & Klein, M. L., 10 Feb 2009, In: Journal of Chemical Theory and Computation. 5, 2, p. 307-323Research output: Journal Publications and Reviews › RGC 21 - Publication in refereed journal › peer-review
Scopus citations: 43- 2007
Solid-liquid interfacial free energy of water: A molecular dynamics simulation study
Wang, J., Yuk, W. T. & Zeng, X. C., Jul 2007, In: Journal of Chemical Theory and Computation. 3, 4, p. 1494-1498Research output: Journal Publications and Reviews › RGC 21 - Publication in refereed journal › peer-review
Scopus citations: 20- Published
Theoretical studies on optical and electronic properties of propionic-acid-terminated silicon quantum dots
Li, Q. S., Zhang, R. Q., Niehaus, T. A., Frauenheim, T. & Lee, S. T., Jul 2007, In: Journal of Chemical Theory and Computation. 3, 4, p. 1518-1526Research output: Journal Publications and Reviews › RGC 21 - Publication in refereed journal › peer-review
Scopus citations: 34