Excitons–two-particle correlated electron-hole pairs–are the dominant low-energy optical
excitation in the broad class of semiconductor materials, which range from classical silicon …

Understanding the electronic structure of mixed-dimensional heterostructures is essential for
maximizing their application potential. However, accurately modeling such interfaces is …

The adsorption of carbon-conjugated molecules represents an established route to tuning
the electronic and optical properties of transition-metal dichalcogenide (TMDC) monolayers …

Spin-polarized electrons can improve the efficiency and selectivity of photo-and electro-
catalytic reactions, as demonstrated in the past with magnetic or magnetized catalysts. Here …

Two-dimensional transition metal dichalcogenides (TMDs) and organic semiconductors
(OSCs) have emerged as promising material platforms for next-generation optoelectronic …

Electron dynamics at weakly bound interfaces of organic/inorganic materials are easily
influenced by large-amplitude nuclear motion. In this work, we investigate the effects of …

Since its first synthesis by Clar in 1948, terrylene–a fully connected ternaphthalene oligomer
via naphthalene's peri‐positions–has gained special focus within the rylene family, drawing …

Simulating realistic nanomaterials composed of organic and inorganic components remains
a significant challenge for traditional ab initio methods. The disparity in constituent sizes and …