All Outputs (2)

Understanding ground and excited-state molecular structure in strong magnetic fields using the maximum overlap method (2022)
Journal Article
Wibowo, M., Huynh, B. C., Cheng, C. Y., Irons, T. J. P., & Teale, A. M. (2022). Understanding ground and excited-state molecular structure in strong magnetic fields using the maximum overlap method. Molecular Physics, Article e2152748. https://doi.org/10.1080/00268976.2022.2152748

The maximum overlap method (MOM) provides a simple but powerful approach for performing calculations on excited states by targeting solutions with non-Aufbau occupations from a reference set of molecular orbitals. In this work, the MOM is used to acc... Read More about Understanding ground and excited-state molecular structure in strong magnetic fields using the maximum overlap method.

Molecular charge distributions in strong magnetic fields: a conceptual and current DFT study (2022)
Journal Article
Irons, T. J. P., Huynh, B. C., Teale, A. M., De Proft, F., & Geerlings, P. (2022). Molecular charge distributions in strong magnetic fields: a conceptual and current DFT study. Molecular Physics, https://doi.org/10.1080/00268976.2022.2145245

The effect of strong magnetic fields on the charge distribution of the hydrogen halides, H2O and NH3 is studied in the context of recent extensions of conceptual density functional theory to include additional variables such as external magnetic fiel... Read More about Molecular charge distributions in strong magnetic fields: a conceptual and current DFT study.