When molecules are coupled to an optical cavity, new light–matter hybrid states, so-called
polaritons, are formed due to quantum light–matter interactions. With the experimental …

Quantification and identification of microplastics (MPs)(plastics< 5 mm) remain challenging
due to the current laborious, inconsistent, and time-intensive measurement techniques. A …

We present an overview of the onetep program for linear-scaling density functional theory
(DFT) calculations with large basis set (plane-wave) accuracy on parallel computers. The …

Proteins fold into a single structural ensemble but can also misfold into many diverse
structures including small aggregates and fibrils, which differ in their toxicity. The aggregate …

Including both environmental and vibronic effects is important for accurate simulation of
optical spectra, but combining these effects remains computationally challenging. We outline …

The presence of solvent tunes many properties of a molecule, such as its ground and
excited state geometry, dipole moment, excitation energy, and absorption spectrum …

In the past decade, developments of computational technology around density functional
theory (DFT) calculations have considerably increased the system sizes which can be …

The correct treatment of vibronic effects is vital for the modeling of absorption spectra of
many solvated dyes. Vibronic spectra for small dyes in solution can be easily computed …

Simulating optical spectra in the condensed phase remains a challenge for theory due to the
need to capture spectral signatures arising from anharmonicity and dynamical effects, such …

Correlations of Reichardt's ET (30), the Catalán SdP (solvent dipolarity), SP (solvent
polarizability), SA (solvent acidity), SB (solvent basicity), Kamlet‐Taft π*(dipolarity …