Publications

Publications from the computational materials chemistry group

For an up-to-date publication list check our Google Scholar profile 

30. Tolborg, K, Walsh, A., Low-Cost Vibrational Free Energies in Solid Solutions with Machine Learning Force Fields (2023). J. Phys. Chem. Lett., 14, 11618-11624 

29. Ogawa, K., Tolborg, K., Walsh, A., Models of oxygen occupancy in Lead Phosphate Apatite Pb10(PO4)6O (2023). ACS Energy Lett., 8, 3941-3944

28. Mosquera-Lois, I., Kavanagh, S. R., Klarbring, J., Tolborg, K., Walsh, A., Imperfections are not 0 K: free energy of point defects in crystals (2023). Chem. Soc. Rev., 52, 5812-5826

27. Krenzer, G., Klarbring, J., Tolborg, K., Rossignol, H., McCluskey, A. R., Morgan, B. J., Walsh, A., Nature of the superionic phase transition of lithium nitride from machine learning force fields (2023). Chem. Mater., 35, 6133-6140

26. Huang, J., Shin, S.-J., Tolborg, K., Ganose, A., Krenzer, G., Walsh, A., Room-temperature stacking disorder in layered covalent-organic frameworks from machine-learning force fields (2023). Mater. Horiz., 10, 2883-2891

25. Thomas, S. J., Worthy, A., Eikeland, E. Z., Thompson, A. J., Grosjean, A., Tolborg, K., Krause, L., Sugimoto, K., Spackman, M. A., McMurtrie, J. C., Clegg, J. K., Iversen, B. B., Coordination sphere flexibility leads to elastic deformation in a one-dimensional coordination polymer crystal (2023). Chem. Mater., 35, 2495-2502

24. Tolborg, K., Walsh, A., Models of orientational disorder in hybrid organic-inorganic piezoelectric materials (2023). J. Mater. Chem. C, 11, 8885-8891

23. Tolborg, K., Walsh, A., Exploring the high-temperature stabilization of cubic zirconia from anharmonic lattice dynamics (2023). Cryst. Growth Des., 23, 3314-3319

22. Støckler, L. J., Krause, L., Svane, B., Tolborg, K., Richter, B., Takahashi, S., Fujita, T., Kasai, H., Sugahara, M., Inoue, I., Nishibori, E., Iversen, B. B., Towards pump-probe single-crystal XFEL refinements for small-unit-cell systems (2023). IUCrJ, 10, 103-117

21. Golomb, M., Tolborg, K., Calbo, J., Walsh, A., Role of counterions in the structural stabilisation of redox-active metal organic frameworks (2022). Chem. Eur. J., 29, e202203843

20. Simenas, M., Balciunas, S., Gragor, A., Pieniazek, A., Tolborg, K., Kinka, M., Klimavicius, V., Svirskas, S., Kalendra, V., Ptak, M., Szewczyk, D., Herman, A., Kudrawiec, R., Sieradzki, A., Grigalaitis, R., Walsh, A., Maczka, M., Banys, J., Mixology of MA1-xEAxPbI3 hybrid perovskites: phase transitions, cation dynamics and photoluminescence (2022). Chem. Mater., 34, 10104-10112

19. Tolborg, K., Klarbring, J., Ganose, A., Walsh A., Free energy predictions for crystal stability and synthesisability (2022). Digital Discovery, 1, 586-595

18. Huang, J., Golomb, M. J., Kavanagh, S. R., Tolborg, K., Ganose, A., Walsh, A., Band gap opening from displacive instabilities in layered covalent organic frameworks (2022). J. Mater. Chem. A, 10, 13500-13507

17. Grønbech, T. B. E., Tolborg, K., Ceresoli, D., Iversen, B. B., Anharmonic motion and aspherical nuclear probability functions in cesium halides (2022). Phys. Rev. B, 105, 104113

16. Krenzer, G., Kim, C.-E., Tolborg, K., Morgan, B. J., Walsh, A., Anharmonic lattice dynamics of superionic lithium nitride (2022). J. Mater. Chem. A, 10, 2295-2304

15. Zhang, J., Roth, N., Tolborg, K., Takahashi, S., Song, L., Bondesgaard, M., Nishibori, E., Iversen, B. B., Direct observation of one-dimensional disordered diffusion channel in a chain-like thermoelectric with ultralow thermal conductivity (2021). Nat. Commun., 12, 6709

14. Tolborg, K., Iversen, B. B., Chemical bonding origin of the thermoelectric power factor in half-heusler semiconductors (2021). Chem. Mater., 33, 5308-5316

13. Grosjean, A., Spackman, P. R., Edwards, A. J., Tolborg, K., Vosegaard, E. S., Koutsantonis, G. A., Iversen, B. B., Spackman, M. A., Insights into host-guest binding in hydroquinone clathrates: single crystal X-ray and neutron diffraction, and complementary computational studies on the hydroquinone-CO2 clathrate (2021). Cryst. Growth Des., 21, 3477-3486

12. Svane, B., Tolborg, K., Kato, K., Iversen, B. B., Multipole electron densities and structural parameters from synchrotron powder X-ray diffraction data obtained woth a MYTHEN detector system (OHGI) (2021). Acta Cryst. A, 77, 85-95

11. Holm, K. A. U., Roth, N., Zeuthen, C. M., Tolborg, K., Feidenhans’l, A., Iversen, B. B., Temperature dependence of dynamic dipole formation in PbTe (2020).  Phys. Rev. B, 102, 024112

10. Damgaard-Møller, E., Krause, L., Tolborg, K., Macetti, G., Genoni, A., Overgaard, J., Quantification of the magnetic anisotropy of a single-molecule magnet from the experimental electron density (2020). Angew. Chem. Int. Ed., 59, 21203-21209

9. Grønbech, T. B. E., Tolborg, K., Svendsen, H., Overgaard, J., Chen, Y.-S., Iversen, B. B., Chemical bonding in colossal thermopower FeSb2 (2020). Chem. Eur. J., 26, 8651-8662

8. Krause, L., Tolborg, K., Grønbech, T. B. E., Sugimoto, K., Iversen, B. B., Overgaard, J., Accurate high resolution single crystal diffraction data from a Pilatus3 X CdTe detector (2020). J. Appl. Cryst., 53, 635-649

7. Tolborg, K., Gatti, C., Iversen, B. B., Expression and interactions of stereo-chemically active lone pairs and their relation to structural distortions and thermal conductivity (2020). IUCrJ, 7, 480-489

6. Tolborg, K., Iversen, B. B., Electron density studies in materials research (2019). Chem. Eur. J., 25, 15010-15029

5. Svane, B., Tolborg, K., Jørgensen, L. R., Roelsgaard, M. Jørgensen, M. R. V., Iversen, B. B., Multipole electron densities and atomic displacement parameters in urea from accurate powder X-ray diffraction (2019). Acta Cryst A75, 600-609

4. Tolborg, K., Jørgensen, M. R. V., Sist, M., Mamakhel, A., Overgaard, J., Iversen, B. B., Low-barrier hydrogen bonds in negative thermal expansion material H3[Co(CN)6] (2019). Chem. Eur. J., 25, 6814-6822

3. Zhang, J., Song, L., Sist, M., Tolborg, K., Iversen, B. B., Chemical bonding origin of the unexpected isotropic physical properties in thermoelectric Mg3Sb2 and related materials (2018). Nat. Commun., 9, 4716

2. Kasai, H., Tolborg, K., Sist, M., Zhang, J., Hathwar, V. R., Filsø, M. Ø., Cendese, S., Sugimoto, S., Overgaard, J., Nishibori, E., Iversen, B. B., X-ray electron density investigation of chemical bonding in van der Waals gap materials (2018). Nat. Mater., 17, 249-252

1. Tolborg, K., Jørgensen, M. R. V., Christensen, S., Kasai, H., Becker, J., Walter, P., Dippel, A.-C., Als-Nielsen, J., Iversen, B. B., Accurate charge densities from powder X-ray diffraction – a new version of the Aarhus vacuum imaging-plate diffractometer (2017). Acta Cryst. B73, 521-530