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physics.chem-ph2026
Efficient Calculation of Absorption Spectra of Platinum Complexes Used as Luminescent Probes for Cancer Detection
Lena T. T. Nguyen, Ernst D. Larsson, Kajsa M. F. Niklasson +2
Despite major advances in oncology, many chemotherapeutic agents still cause severe side effects that reduce quality of life, motivating new approaches for early detection and targ…
physics.chem-ph2024
Multiconfigurational short-range on-top pair-density functional theory
Frederik Kamper Jørgensen, Erik Rosendahl Kjellgren, Hans Jørgen Aagaard Jensen +1
We present the theory and implementation of a fully variational wave function -- density functional theory (DFT) hybrid model, which is applicable to many cases of strong correlati…
physics.chem-ph2020
Investigating the influence of relativistic effects on absorption spectra for platinum complexes with light-activated activity against cancer cells
Joel Creutzberg, Erik Donovan Hedegård
We report the first investigation of relativistic effects on the UV-vis spectra of two prototype complexes for so-called photo-activated chemotherapy (PACT), trans-trans-trans-[Pt(…