Research outputs
2025
Flexibility and Dynamicity Enhances and Controls Supramolecular Self‐Assembly of Zinc(II) Metallogels
Stühler, M. R., Makki, H., Silbernagl, D., Dimde, M., Ludwig, K., Tegner, B. E., . . . Plajer, A. J. (2025). Flexibility and Dynamicity Enhances and Controls Supramolecular Self‐Assembly of Zinc(II) Metallogels. Advanced Functional Materials. doi:10.1002/adfm.202507793
2024
Catalyst Design for Rh-Catalyzed Arene and Alkane C-H Borylation: The NHC Affects the Induction Period, and Indenyl is Superior to Cp.
Morton, P. A., Boyce, A. L., Pišpek, A., Stewart, L. W., Ward, D. J., Tegner, B. E., . . . Mansell, S. M. (2024). Catalyst Design for Rh-Catalyzed Arene and Alkane C-H Borylation: The NHC Affects the Induction Period, and Indenyl is Superior to Cp.. Organometallics, 43(9), 974-986. doi:10.1021/acs.organomet.4c00025
2022
Inverse Isotope Effects in Single-Crystal to Single-Crystal Reactivity and the Isolation of a Rhodium Cyclooctane σ-Alkane Complex.
Doyle, L. R., Galpin, M. R., Furfari, S. K., Tegner, B. E., Martínez-Martínez, A. J., Whitwood, A. C., . . . Weller, A. S. (2022). Inverse Isotope Effects in Single-Crystal to Single-Crystal Reactivity and the Isolation of a Rhodium Cyclooctane σ-Alkane Complex.. Organometallics, 41(3), 284-292. doi:10.1021/acs.organomet.1c00639
2021
A Series of Crystallographically Characterized Linear and Branched σ-Alkane Complexes of Rhodium: From Propane to 3-Methylpentane.
Bukvic, A. J., Burnage, A. L., Tizzard, G. J., Martínez-Martínez, A. J., McKay, A. I., Rees, N. H., . . . Weller, A. S. (2021). A Series of Crystallographically Characterized Linear and Branched σ-Alkane Complexes of Rhodium: From Propane to 3-Methylpentane.. Journal of the American Chemical Society, 143(13), 5106-5120. doi:10.1021/jacs.1c00738
Selectivity of Rh⋅⋅⋅H-C Binding in a σ-Alkane Complex Controlled by the Secondary Microenvironment in the Solid State.
Furfari, S. K., Tegner, B. E., Burnage, A. L., Doyle, L. R., Bukvic, A. J., Macgregor, S. A., & Weller, A. S. (2021). Selectivity of Rh⋅⋅⋅H-C Binding in a σ-Alkane Complex Controlled by the Secondary Microenvironment in the Solid State.. Chemistry (Weinheim an der Bergstrasse, Germany), 27(9), 3177-3183. doi:10.1002/chem.202004585
2020
A Structurally Characterized Cobalt(I) σ-Alkane Complex.
Boyd, T. M., Tegner, B. E., Tizzard, G. J., Martínez-Martínez, A. J., Neale, S. E., Hayward, M. A., . . . Weller, A. S. (2020). A Structurally Characterized Cobalt(I) σ-Alkane Complex.. Angewandte Chemie (International ed. in English), 59(15), 6177-6181. doi:10.1002/anie.201914940
A Structurally Characterized Cobalt(I) σ‐Alkane Complex
Boyd, T. M., Tegner, B. E., Tizzard, G. J., Martínez‐Martínez, A. J., Neale, S. E., Hayward, M. A., . . . Weller, A. S. (2020). A Structurally Characterized Cobalt(I) σ‐Alkane Complex. Angewandte Chemie, 132(15), 6236-6240. doi:10.1002/ange.201914940
Back Cover: A Structurally Characterized Cobalt(I) σ‐Alkane Complex (Angew. Chem. Int. Ed. 15/2020)
Boyd, T. M., Tegner, B. E., Tizzard, G. J., Martínez‐Martínez, A. J., Neale, S. E., Hayward, M. A., . . . Weller, A. S. (2020). Back Cover: A Structurally Characterized Cobalt(I) σ‐Alkane Complex (Angew. Chem. Int. Ed. 15/2020). Angewandte Chemie International Edition, 59(15), 6290. doi:10.1002/anie.202002162
Rücktitelbild: A Structurally Characterized Cobalt(I) σ‐Alkane Complex (Angew. Chem. 15/2020)
Boyd, T. M., Tegner, B. E., Tizzard, G. J., Martínez‐Martínez, A. J., Neale, S. E., Hayward, M. A., . . . Weller, A. S. (2020). Rücktitelbild: A Structurally Characterized Cobalt(I) σ‐Alkane Complex (Angew. Chem. 15/2020). Angewandte Chemie, 132(15), 6349. doi:10.1002/ange.202002162
Computational Studies of the Solid-State Molecular Organometallic (SMOM) Chemistry of Rh s-Alkane Complexes
Algarra, A. G., Burnage, A. L., Iannuzzi, M., Krämer, T., Macgregor, S. A., Pirie, R. E. M., . . . Weller, A. S. (2020). Computational Studies of the Solid-State Molecular Organometallic (SMOM) Chemistry of Rh s-Alkane Complexes. In Structure and Bonding (pp. 183-228). Springer International Publishing. doi:10.1007/430_2020_77
2019
Room Temperature Acceptorless Alkane Dehydrogenation from Molecular σ-Alkane Complexes.
McKay, A. I., Bukvic, A. J., Tegner, B. E., Burnage, A. L., Martı Nez-Martı Nez, A. J., Rees, N. H., . . . Weller, A. S. (2019). Room Temperature Acceptorless Alkane Dehydrogenation from Molecular σ-Alkane Complexes.. Journal of the American Chemical Society, 141(29), 11700-11712. doi:10.1021/jacs.9b05577
Reversible temperature-induced polymorphic phase transitions of [Y(OAr)<sub>3</sub>] and [Ce(OAr)<sub>3</sub>] (Ar = 2,6-<sup>t</sup>Bu<sub>2</sub>-4-MeC<sub>6</sub>H<sub>2</sub>): interconversions between pyramidal and planar geometries
Haddow, M. F., Newland, R. J., Tegner, B. E., & Mansell, S. M. (2019). Reversible temperature-induced polymorphic phase transitions of [Y(OAr)<sub>3</sub>] and [Ce(OAr)<sub>3</sub>] (Ar = 2,6-<sup>t</sup>Bu<sub>2</sub>-4-MeC<sub>6</sub>H<sub>2</sub>): interconversions between pyramidal and planar geometries. CrystEngComm, 21(18), 2884-2892. doi:10.1039/c9ce00184k
2018
Modulation of σ-Alkane Interactions in [Rh(L<sub>2</sub>)(alkane)]<sup>+</sup> Solid-State Molecular Organometallic (SMOM) Systems by Variation of the Chelating Phosphine and Alkane: Access to η<sup>2</sup>,η<sup>2</sup>-σ-Alkane Rh(I), η<sup>1</sup>-σ-Alkane Rh(III) Complexes, and Alkane Encapsulation.
Martínez-Martínez, A. J., Tegner, B. E., McKay, A. I., Bukvic, A. J., Rees, N. H., Tizzard, G. J., . . . Weller, A. S. (2018). Modulation of σ-Alkane Interactions in [Rh(L<sub>2</sub>)(alkane)]<sup>+</sup> Solid-State Molecular Organometallic (SMOM) Systems by Variation of the Chelating Phosphine and Alkane: Access to η<sup>2</sup>,η<sup>2</sup>-σ-Alkane Rh(I), η<sup>1</sup>-σ-Alkane Rh(III) Complexes, and Alkane Encapsulation.. Journal of the American Chemical Society, 140(44), 14958-14970. doi:10.1021/jacs.8b09364
Multiple water layers on AnO2 {111}, {110}, and {100} surfaces (An = U, Pu): A computational study
Tegner, B. E., & Kaltsoyannis, N. (2018). Multiple water layers on AnO2 {111}, {110}, and {100} surfaces (An = U, Pu): A computational study. Journal of Vacuum Science & Technology A: Vacuum, Surfaces, and Films, 36(4). doi:10.1116/1.5028210
Oxygen Vacancy Formation and Water Adsorption on Reduced AnO<sub>2</sub>{111}, {110}, and {100} Surfaces (An = U, Pu): A Computational Study
Wellington, J. P. W., Tegner, B. E., Collard, J., Kerridge, A., & Kaltsoyannis, N. (2018). Oxygen Vacancy Formation and Water Adsorption on Reduced AnO<sub>2</sub>{111}, {110}, and {100} Surfaces (An = U, Pu): A Computational Study. The Journal of Physical Chemistry C, 122(13), 7149-7165. doi:10.1021/acs.jpcc.7b11512
2017
Water Adsorption on AnO<sub>2</sub> {111}, {110}, and {100} Surfaces (An = U and Pu): A Density Functional Theory + <i>U</i> Study
Tegner, B. E., Molinari, M., Kerridge, A., Parker, S. C., & Kaltsoyannis, N. (2017). Water Adsorption on AnO<sub>2</sub> {111}, {110}, and {100} Surfaces (An = U and Pu): A Density Functional Theory + <i>U</i> Study. The Journal of Physical Chemistry C, 121(3), 1675-1682. doi:10.1021/acs.jpcc.6b10986
2015
High temperature oxidation resistance in titanium–niobium alloys
Tegner, B. E., Zhu, L., Siemers, C., Saksl, K., & Ackland, G. J. (2015). High temperature oxidation resistance in titanium–niobium alloys. Journal of Alloys and Compounds, 643, 100-105. doi:10.1016/j.jallcom.2015.04.115
2012
Experimental and theoretical study of Ti-6Al-4V to 220 GPa
MacLeod, S. G., Tegner, B. E., Cynn, H., Evans, W. J., Proctor, J. E., McMahon, M. I., & Ackland, G. J. (2012). Experimental and theoretical study of Ti-6Al-4V to 220 GPa. Physical Review B, 85(22). doi:10.1103/physrevb.85.224202
Relative strength of phase stabilizers in titanium alloys
Tegner, B. E., Zhu, L., & Ackland, G. J. (2012). Relative strength of phase stabilizers in titanium alloys. Physical Review B, 85(21). doi:10.1103/physrevb.85.214106
Pseudopotential errors in titanium
Tegner, B. E., & Ackland, G. J. (2012). Pseudopotential errors in titanium. In Computational Materials Science Vol. 52 (pp. 2-6). Elsevier BV. doi:10.1016/j.commatsci.2010.12.033
An Experimental and Theoretical Multi-Mbar Study of Ti-6Al-4V
Tegner, B. E., MacLeod, S. G., Cynn, H., Proctor, J., Evans, W. J., McMahon, M. I., & Ackland, G. J. (2011). An Experimental and Theoretical Multi-Mbar Study of Ti-6Al-4V. In MRS Proceedings Vol. 1369. Springer Science and Business Media LLC. doi:10.1557/opl.2011.1336
2002
Hydrogen dynamics in magnesium and graphite
Jacobson, N., Tegner, B., Schröder, E., Hyldgaard, P., & Lundqvist, B. I. (2002). Hydrogen dynamics in magnesium and graphite. Computational Materials Science, 24(1-2), 273-277. doi:10.1016/s0927-0256(02)00175-1