Publications of Tiago Leyser da Costa Gouveia

Leyser da Costa Gouveia, T.; Lang, L.; Maganas, D.; Neese, F. General Spin Restricted Open-Shell Configuration Interaction Singles (GS-ROCIS): Implementation of Spin–Orbit Coupling and Zeeman Operators for Calculation of Optical and X-Ray Absorption and Magnetic Circular Dichroism Spectra of Magnetically Coupled Transition Metal Systems. The Journal of Physical Chemistry A 2025, 129, 9486–9503.

Dittmer, A.; Leyser da Costa Gouveia, T.; Sivalingam, K.; DeBeer, S.; Neese, F.; Maganas, D. Revisiting the Band Gap Problem in Bulk Co₃O₄ and its Isostructural Zn and Al Derivatives through the Lens of Theoretical Spectroscopy. Physical Chemistry Chemical Physics 2025, 27, 17225–17244.

Leyser da Costa Gouveia, T.; Maganas, D.; Neese, F. General Spin-Restricted Open-Shell Configuration Interaction Approach: Application to Metal K-Edge X-Ray Absorption Spectra of Ferro- and Antiferromagnetically Coupled Dimers. The Journal of Physical Chemistry A 2025, 129, 330–345.

Leyser da Costa Gouveia, T.; Maganas, D.; Neese, F. Restricted Open-Shell Hartree–Fock Method for a General Configuration State Function Featuring Arbitrarily Complex Spin-Couplings. The Journal of Physical Chemistry A 2024, 128, 5041–5053.