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Research at St Andrews

The Journal of Chemical Physics (Journal)

Activity: Publication peer-review and editorial work typesEditor of research journal

Sharon Elizabeth Marie Ashbrook - Member of editorial board

2019 → …

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  1. High-level studies of the ionic states of norbornadiene and quadricyclane, including analysis of new experimental photoelectron spectra by configuration interaction and coupled cluster calculations

    Palmer, M. H., Coreno, M., de Simone, M., Grazioli, C., Aitken, R. A., Hoffmann, S. V., Jones, N. C. & Peureux, C., 30 Nov 2020, In: The Journal of Chemical Physics. 153, 20, 16 p., 204303.

    Research output: Contribution to journalArticlepeer-review

  2. NWChem: past, present, and future

    Aprà, E., Bylaska, E. J., de Jong, W. A., Govind, N., Kowalski, K., Straatsma, T. P., Valiev, M., van Dam, H. J. J., Alexeev, Y., Anchell, J., Anisimov, V., Aquino, F. W., Atta-Fynn, R., Autschbach, J., Bauman, N. P., Becca, J. C., Bernholdt, D. E., Bhaskaran-Nair, K., Bogatko, S., Borowski, P. & 94 others, Boschen, J., Brabec, J., Bruner, A., Cauët, E., Chen, Y., Chuev, G. N., Cramer, C. J., Daily, J., Deegan, M. J. O., Dunning, T. H., Dupuis, M., Dyall, K. G., Fann, G. I., Fischer, S. A., Fonari, A., Früchtl, H., Gagliardi, L., Garza, J., Gawande, N., Ghosh, S., Glaesemann, K., Götz, A. W., Hammond, J., Helms, V., Hermes, E. D., Hirao, K., Hirata, S., Jacquelin, M., Jensen, L., Johnson, B. G., Jónsson, H., Kendall, R. A., Klemm, M., Kobayashi, R., Konkov, V., Krishnamoorthy, S., Krishnan, M., Lin, Z., Lins, R. D., Littlefield, R. J., Logsdail, A. J., Lopata, K., Ma, W., Marenich, A. V., Martin del Campo, J., Mejia-Rodriguez, D., Moore, J. E., Mullin, J. M., Nakajima, T., Nascimento, D. R., Nichols, J. A., Nichols, P. J., Nieplocha, J., Otero-de-la-Roza, A., Palmer, B., Panyala, A., Pirojsirikul, T., Peng, B., Peverati, R., Pittner, J., Pollack, L., Richard, R. M., Sadayappan, P., Schatz, G. C., Shelton, W. A., Silverstein, D. W., Smith, D. M. A., Soares, T. A., Song, D., Swart, M., Taylor, H. L., Thomas, G. S., Tipparaju, V., Truhlar, D. G., Tsemekhman, K., Van Voorhis, T., Vázquez-Mayagoitia, Á., Verma, P., Villa, O., Vishnu, A., Vogiatzis, K. D., Wang, D., Weare, J. H., Williamson, M. J., Windus, T. L., Woliński, K., Wong, A. T., Wu, Q., Yang, C., Yu, Q., Zacharias, M., Zhang, Z., Zhao, Y. & Harrison, R. J., 11 May 2020, In: Journal of Chemical Physics. 152, 18, 184102.

    Research output: Contribution to journalArticlepeer-review

  3. Spectroscopic near-infrared photodetectors enabled by strong light-matter coupling in (6,5) single-walled carbon nanotubes

    Mischok, A., Lüttgens, J., Berger, F., Hillebrandt, S. G. H., Tenopala Carmona, F., Kwon, S., Murawski, C., Siegmund, B., Zaumseil, J. & Gather, M. C., 30 Nov 2020, In: Journal of Chemical Physics. 153, 20, 7 p., 201104 .

    Research output: Contribution to journalArticlepeer-review

  4. The ground and ionic states of cyclohepta-1,3,5-triene and their relationship to norcaradiene states. New 1H and 13C NMR spectra, and analysis of a new experimental photoelectron spectrum by ab initio methods

    Palmer, M. H., Aitken, R. A., Coreno, M., de Simone, M., Grazioli, C., Hoffmann, S. V. & Jones, N. C., 9 Apr 2020, In: The Journal of Chemical Physics. 152, 14, 15 p., 144301.

    Research output: Contribution to journalArticlepeer-review

  5. The vacuum ultraviolet spectrum of cyclohepta-1, 3, 5-triene: analysis of the singlet and triplet excited states by ab initio and density functional methods

    Palmer, M. H., Vrønning Hoffmann, S., Jones, N. C., Coreno, M., de Simone, M., Grazioli, C. & Aitken, R. A., 3 Aug 2020, In: The Journal of Chemical Physics. 153, 4, 14 p., 054301.

    Research output: Contribution to journalArticlepeer-review

ID: 258584615

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