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In this work, density functional theory is applied to several models as representative parts in dye-sensitized solar cells (DSSCs). The performance of flexible hybrid exchange-correlation functionals is evaluated for the calculation of ground- and excited-state properties pertaining to DSSC model systems. The electronic structure of isolated dyes, TiO $$_2$$ 2 clusters, and dyes anchored on a sizeable (TiO $$_2$$ 2 ) $$_{38}$$ 38 cluster are calculated with hybrid exchange-correlation functionals based on different mathematical forms to incorporate exact exchange. This enables the analysis of level alignments at the dye-TiO $$_2$$ 2 interface within the TDDFT framework, with respect to the role of the exact exchange in various hybrid functionals. Particular emphasis is placed on the assessment of a recently introduced local hybrid functional with range separation which has been shown to improve energies for charge-transfer excitations. Our results indicate that the HOMO–LUMO gap of TiO $$_2$$ 2 clusters that are frequently used to represent the surface of the nanoparticles is significantly larger than the experimental band gap of bulk anatase TiO $$_2$$ 2 (3.2 eV). It is also demonstrated that exchange-correlation functionals with long-range exact exchange perform well for the simulation of UV–Vis spectra of excited organic donor-acceptor dyes and the calculation of band gaps of TiO $$_2$$ 2 clusters, but yield unphysical level alignments at dye-semiconductor interfaces with TDDFT. We further highlight the importance to allow excitations from all occupied orbitals for the calculation of UV–Vis spectra with linear-response TDDFT of organic dyes adsorbed on TiO $$_2$$ 2 clusters.

InQuanto: Quantum Chemistry on Quantum Computers - Gabriel Greene-Diniz, Quantinuum Quantum Computing in Industry: Towards materials and chemistry simulation on near-term quantum devices - Abhishek Kh...

Many physical properties of functional materials are governed by their impurities rather than their bulk characteristics. Defects in crystals can activate electronic and ionic conductivity, create act...

It has recently been shown that configuration state functions (CSFs) with local orbitals can provide a compact reference state for low-spin open-shell electronic structures, such as antiferromagnetic ...