Semiempirical Methods for Molecular Systems in Strong Magnetic Fields (2023)
Journal Article
Y. Cheng, C., & M. Wibowo-Teale, A. (2023). Semiempirical Methods for Molecular Systems in Strong Magnetic Fields. Journal of Chemical Theory and Computation, https://doi.org/10.1021/acs.jctc.3c00671

A general scheme is presented to extend semiempirical methods to include the effects of arbitrary strength magnetic fields, while maintaining computational efficiency. The approach utilizes three main modifications; a London atomic orbital (LAO) basi... Read More about Semiempirical Methods for Molecular Systems in Strong Magnetic Fields.

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.

An Embedded Fragment Method for Molecules in Strong Magnetic Fields (2022)
Journal Article
Speake, B. T., Irons, T. J. P., Wibowo, M., Johnson, A. G., David, G., & Teale, A. M. (2022). An Embedded Fragment Method for Molecules in Strong Magnetic Fields. Journal of Chemical Theory and Computation, 18(12), 7412-7427. https://doi.org/10.1021/acs.jctc.2c00865

An extension of the embedded fragment method for calculations on molecular clusters is presented, which includes strong external magnetic fields. The approach is flexible, allowing for calculations at the Hartree-Fock, current-density-functional theo... Read More about An Embedded Fragment Method for Molecules in Strong Magnetic Fields.

Exact constraints and appropriate norms in machine-learned exchange-correlation functionals (2022)
Journal Article
Pokharel, K., Furness, J. W., Yao, Y., Blum, V., Irons, T. J. P., Teale, A. M., & Sun, J. (2022). Exact constraints and appropriate norms in machine-learned exchange-correlation functionals. Journal of Chemical Physics, 157(17), Article 174106. https://doi.org/10.1063/5.0111183

Machine learning techniques have received growing attention as an alternative strategy for developing general-purpose density functional approximations, augmenting the historically successful approach of human-designed functionals derived to obey mat... Read More about Exact constraints and appropriate norms in machine-learned exchange-correlation functionals.

Topological Analysis of Functions on Arbitrary Grids: Applications to Quantum Chemistry (2022)
Journal Article
Hutcheon, M. J., & Teale, A. M. (2022). Topological Analysis of Functions on Arbitrary Grids: Applications to Quantum Chemistry. Journal of Chemical Theory and Computation, 18(10), 6077-6091. https://doi.org/10.1021/acs.jctc.2c00649

Algorithms are presented for performing a topological analysis of an arbitrary function, evaluated on an arbitrary grid of points. These algorithms work strictly by post-processing the data and require no additional function evaluations. This is achi... Read More about Topological Analysis of Functions on Arbitrary Grids: Applications to Quantum Chemistry.

DFT exchange: sharing perspectives on the workhorse of quantum chemistry and materials science (2022)
Journal Article
Teale, A. M., Helgaker, T., Savin, A., Adamo, C., Aradi, B., Arbuznikov, A. V., …Yang, W. (2022). DFT exchange: sharing perspectives on the workhorse of quantum chemistry and materials science. Physical Chemistry Chemical Physics, 24(47), 28700-28781. https://doi.org/10.1039/d2cp02827a

In this paper, the history, present status, and future of density-functional theory (DFT) is informally reviewed and discussed by 70 workers in the field, including molecular scientists, materials scientists, method developers and practitioners. The... Read More about DFT exchange: sharing perspectives on the workhorse of quantum chemistry and materials science.

Structural and Electronic Studies of Substituted m-Terphenyl Group 12 Complexes (2022)
Journal Article
Valentine, A. J., Taylor, L. J., Geer, A. M., Huke, C. D., Wood, K. E., Tovey, W., …Kays, D. L. (2022). Structural and Electronic Studies of Substituted m-Terphenyl Group 12 Complexes. Organometallics, 41(11), 1426-1433. https://doi.org/10.1021/acs.organomet.2c00156

The effects of para-substitution on the structural and electronic properties of four series of two-coordinate m-terphenyl Group 12 complexes (R-Ar#)2M (M = Zn, Cd, Hg; R = t-Bu 1-3, SiMe34-6, Cl 7-9, CF310-12, where R-Ar#= 2,6-{2,6-Xyl}2-4-R-C6H2and... Read More about Structural and Electronic Studies of Substituted m-Terphenyl Group 12 Complexes.

Revealing the exotic structure of molecules in strong magnetic fields (2022)
Journal Article
Irons, T. J., Pemberton, M. J., Irons, T., Helgaker, T., & Teale, A. M. (2022). Revealing the exotic structure of molecules in strong magnetic fields. Journal of Chemical Physics, 156(20), Article 204113. https://doi.org/10.1063/5.0092520

A novel implementation for the calculation of molecular gradients under strong magnetic fields is employed at the current-density functional theory level to optimize the geometries of molecular structures, which change significantly under these condi... Read More about Revealing the exotic structure of molecules in strong magnetic fields.

Extending conceptual DFT to include external variables: the influence of magnetic fields (2022)
Journal Article
Francotte, R., Irons, T. J. P., Teale, A. M., de Proft, F., & Geerlings, P. (2022). Extending conceptual DFT to include external variables: the influence of magnetic fields. Chemical Science, 13(18), 5311-5324. https://doi.org/10.1039/d1sc07263c

An extension of conceptual DFT to include the influence of an external magnetic field is proposed in the context of a program set up to cope with the ever increasing variability of reaction conditions and concomitant reactivity. The two simplest glob... Read More about Extending conceptual DFT to include external variables: the influence of magnetic fields.