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

Journal Metrics

Research Output

  1. 2024
  2. 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. 10564-10573

    Research output: Journal Publications and ReviewsRGC 21 - Publication in refereed journalpeer-review

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  3. 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. 2088-2097

    Research output: Journal Publications and ReviewsRGC 21 - Publication in refereed journalpeer-review

    Scopus citations: 4
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  4. 2019
  5. 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. 4781−4789

    Research output: Journal Publications and ReviewsRGC 21 - Publication in refereed journalpeer-review

    Scopus citations: 16
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  6. 2013
  7. 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. 3299-3310

    Research output: Journal Publications and ReviewsRGC 21 - Publication in refereed journalpeer-review

    Scopus citations: 25
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  8. Molecular 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. 2540-2551

    Research output: Journal Publications and ReviewsRGC 21 - Publication in refereed journalpeer-review

    Scopus citations: 19
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  9. Self-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. 179-187

    Research output: Journal Publications and ReviewsRGC 21 - Publication in refereed journalpeer-review

    Scopus citations: 33
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  10. 2012
  11. 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. 3034-3043

    Research output: Journal Publications and ReviewsRGC 21 - Publication in refereed journalpeer-review

    Scopus citations: 39
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  12. 2011
  13. 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. 3083-3087

    Research output: Journal Publications and ReviewsRGC 21 - Publication in refereed journalpeer-review

    Scopus citations: 20
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  14. 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. 707-712

    Research output: Journal Publications and ReviewsRGC 21 - Publication in refereed journalpeer-review

    Scopus citations: 5
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  15. 2010
  16. 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. 2896-2909

    Research output: Journal Publications and ReviewsRGC 21 - Publication in refereed journalpeer-review

    Scopus citations: 19
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  17. 2009
  18. 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. 2879-2885

    Research output: Journal Publications and ReviewsRGC 21 - Publication in refereed journalpeer-review

    Scopus citations: 35
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  19. 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. 1597-1606

    Research output: Journal Publications and ReviewsRGC 21 - Publication in refereed journalpeer-review

    Scopus citations: 48
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  20. 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. 307-323

    Research output: Journal Publications and ReviewsRGC 21 - Publication in refereed journalpeer-review

    Scopus citations: 43
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  21. 2007
  22. 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. 1494-1498

    Research output: Journal Publications and ReviewsRGC 21 - Publication in refereed journalpeer-review

    Scopus citations: 20
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  23. 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. 1518-1526

    Research output: Journal Publications and ReviewsRGC 21 - Publication in refereed journalpeer-review

    Scopus citations: 34
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