Polarons are quasiparticles that easily form in polarizable materials due to the coupling of
excess electrons or holes with ionic vibrations. These quasiparticles manifest themselves in …

Theoretical simulations of electronic excitations and associated processes in molecules are
indispensable for fundamental research and technological innovations. However, such …

Modern vibrational spectroscopy is more than just an analytical tool. Information about the
electronic structure of a molecule, the strength of its bonds, and its conformational flexibility …

With the growth of computational resources, the scope of electronic structure simulations has
increased greatly. Artificial intelligence and robust data analysis hold the promise to …

In this Review, we showcase the fundamental processes of intermolecular and
intramolecular singlet fission (SF). Furthermore we prioritize the information, which is …

Materials with photoswitchable electronic properties and conductance values that can be
reversibly changed over many orders of magnitude are highly desirable. Metal-organic …

Four decades of molecular theory and computation have helped form the modern
understanding of the physical chemistry of organic semiconductors. Whereas these efforts …

Fundamental knowledge gaps are endemic in our understanding of how emergent
properties of soft materials are linked to the quantum mechanical (QM) world. The limitations …

To address the energy crisis and alleviate the rising level of CO 2 in the atmosphere, various
CO 2 capture and utilization (CCU) technologies have been developed. The use of electro …

Highlights•Protein engineering has been widely used to improve biosensor performance.•
Enzymatic catalysis and electron transfer both play essential roles.•Oriented enzyme …