Dr Herbert Fruchtl

Research Fellow

Researcher profile

Phone

+44 (0)1334 463750/7261

Email

Herbert.Fruchtl@st-andrews.ac.uk

Research areas

We carry out computational studies of surfaces and materials, usually in collaboration with experimental groups. Recent projects involved investigation of graphene and its precursors, as well as molecular switches, on metal surfaces in collaboration with Renald Schaub, self-assembled monolayers and other molecular networks on metal surfaces with the groups of Manfred Buck and Chris Baddeley, and ionic charge transfer in solid-oxide fuel cell materials in collaboration with the groups of John Irvine and Richard Baker. Dr Früchtl is part of the Computational Chemistry Group at the School of Chemistry in St Andrews.

Selected publications and performances

• 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., 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., Woli?ski, 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 journal ? Article

• Calculating the frequencies and intensities of strongly anharmonic modes of adsorbates on surfaces: a low-cost but accurate computational approach

  Garrido Torres, J. A., Goetze, J. P., Grillo, F., Richardson, N. V., Früchtl, H. A., Hooley, C. A. & Schaub, R., 25 Jul 2019, In : Physical Review. B, Condensed matter and materials physics. 100, 3, 035433.

  Research output: Contribution to journal ? Article

• Different substituent effects on the supramolecular arrays in some (E)-halo- and nitro-benzaldehyde oximes: confirmation of attractive ?(C=N)···?(phenyl) interactions

  Gomes, L. R., Low, J. N., van Mourik, T., Früchtl, H., De Souza, M. V. N., Da Costa, C. F. & Wardell, J. L., 24 Apr 2019, In : Zeitschrift für Naturforschung B - A Journal of Chemical Sciences. 74, 4, p. 319-334

  Research output: Contribution to journal ? Article

• Halogen and hydrogen bonding in halogenabenzene/NH₃ complexes compared using next-generation QTAIM

  Li, S., Xu, T., van Mourik, T., Früchtl, H., Kirk, S. R. & Jenkins, S., 8 Aug 2019, In : Molecules. 24, 16, 12 p., 2875.

  Research output: Contribution to journal ? Article

• Next generation QTAIM for scoring molecular wires in E-fields for molecular electronic devices

  Azizi, A., Momen, R., Fruchtl, H., van Mourik, T., Kirk, S. R. & Jenkins, S., 27 Dec 2019, In : Journal of Computational Chemistry. Early View

  Research output: Contribution to journal ? Article

• Next generation QTAIM for the design of quinone-based switches

  Tian, T., Xu, T., van Mourik, T., Früchtl, H., Kirk, S. R. & Jenkins, S., May 2019, In : Chemical Physics Letters. 722, p. 110-118 9 p.

  Research output: Contribution to journal ? Article

• Oligomerization of proline catalyzed by Ni on a Au(111) surface

  Seljamae-Green, R. T., Robinson, T., Fruchtl, H. A. & Baddeley, C. J., 18 Apr 2019, In : Journal of Physical Chemistry C. 123, 15, p. 9935-9943

  Research output: Contribution to journal ? Article

• Strong substrate mediation of attractive lateral interactions of CO on Cu(110)

  Garrido Torres, J. A., Finley, K. L., Früchtl, H. A., Webb, P. B. & Schaub, R., 22 Jan 2019, In : Langmuir. 35, 3, p. 608?614 7 p.

  Research output: Contribution to journal ? Article

• The destabilization of hydrogen bonds in an external E-field for improved switch performance

  Xu, T., Momen, R., Azizi, A., van Mourik, T., Früchtl, H., Kirk, S. R. & Jenkins, S., 13 Apr 2019, In : Journal of Computational Chemistry. Early View

  Research output: Contribution to journal ? Article

• 5-endo cyclizations of NHC-boraallyl radicals bearing ester substituents: characterization of derived 1,2-oxaborole radicals and boralactones

  Dai, W., McFadden, T. R., Curran, D. P., Früchtl, H. A. & Walton, J. C., 21 Nov 2018, In : Journal of the American Chemical Society. 140, 46, p. 15868-15875 8 p.

  Research output: Contribution to journal ? Article

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