Atomic electron affinities and the role of symmetry between electron addition and subtraction in a corrected Koopmans approach

Teale, Andrew M.; De Proft, F.; Geerlings, P.; Tozer, David J.

doi:10.1039/C3CP54528H

All Outputs (5)

New CHARMM force field parameters for dehydrated amino acid residues, the key to lantibiotic molecular dynamics simulations (2014)
Journal Article
Turpin, E. R., Mulholland, S., Teale, A. M., Bonev, B. B., & Hirst, J. D. (2014). New CHARMM force field parameters for dehydrated amino acid residues, the key to lantibiotic molecular dynamics simulations. RSC Advances, 4(89), 48621-48631. https://doi.org/10.1039/c4ra09897h

Lantibiotics are an important class of naturally occurring antimicrobial peptides containing unusual dehydrated amino acid residues. In order to enable molecular dynamics simulations of lantibiotics, we have developed empirical force field parameters... Read More about New CHARMM force field parameters for dehydrated amino acid residues, the key to lantibiotic molecular dynamics simulations.

Revisiting the density scaling of the non-interacting kinetic energy (2014)
Journal Article
Borgoo, A., Teale, A. M., & Tozer, D. J. (2014). Revisiting the density scaling of the non-interacting kinetic energy. Physical Chemistry Chemical Physics, 16(28), 14578-14583. https://doi.org/10.1039/c4cp00170b

Differentiable but exact formulation of density-functional theory (2014)
Journal Article
Kvaal, S., Ekström, U., Teale, A. M., & Helgaker, T. (2014). Differentiable but exact formulation of density-functional theory. Journal of Chemical Physics, 140(18), Article 18A518. https://doi.org/10.1063/1.4867005

The universal density functional F of density-functional theory is a complicated and ill-behaved function of the density—in particular, F is not differentiable, making many formal manipulations more complicated. While F has been well characterized in... Read More about Differentiable but exact formulation of density-functional theory.

Non-perturbative calculation of molecular magnetic properties within current-density functional theory (2014)
Journal Article
Tellgren, E. I., Teale, A. M., Furness, J. W., Lange, K., Ekström, U., & Helgaker, T. (2014). Non-perturbative calculation of molecular magnetic properties within current-density functional theory. Journal of Chemical Physics, 140(3), https://doi.org/10.1063/1.4861427

We present a novel implementation of Kohn-Sham density-functional theory utilizing London atomic orbitals as basis functions. External magnetic elds are treated non-perturbatively, which enables the study of both magnetic response properties and the... Read More about Non-perturbative calculation of molecular magnetic properties within current-density functional theory.

Atomic electron affinities and the role of symmetry between electron addition and subtraction in a corrected Koopmans approach (2014)
Journal Article
Teale, A. M., De Proft, F., Geerlings, P., & Tozer, D. J. (2014). Atomic electron affinities and the role of symmetry between electron addition and subtraction in a corrected Koopmans approach. Physical Chemistry Chemical Physics, 16(28), https://doi.org/10.1039/C3CP54528H

The essential aspects of zero-temperature grand-canonical ensemble density-functional theory are reviewed in the context of spin-density-functional theory and are used to highlight the assumption of symmetry between electron addition and subtraction... Read More about Atomic electron affinities and the role of symmetry between electron addition and subtraction in a corrected Koopmans approach.