Nonadiabatic mixed quantum–classical (NA-MQC) dynamics methods form a class of
computational theoretical approaches in quantum chemistry tailored to investigate the time …

Conspectus Organic semiconductors (OSs) are an exciting class of materials that have
enabled disruptive technologies in this century including large-area electronics, flexible …

Because of their resolvable crystal structure, organic conjugated small molecules are
intrinsically ideal for elucidating the relationship between microstructures and charge …

The field of organic electronics has been prolific in the last couple of years, leading to the
design and synthesis of several molecular semiconductors presenting a mobility in excess of …

Charge carrier transport in organic semiconductors is at the heart of many revolutionary
technologies ranging from organic transistors, light-emitting diodes, flexible displays and …

To design efficient materials for organic photovoltaics (OPVs), it is essential to identify the
largest number of parameters that control their properties and build a model using these …

The versatility of organic molecules generates a rich design space for organic
semiconductors (OSCs) considered for electronics applications. Offering unparalleled …

Designing molecular materials with very large exciton diffusion lengths would remove some
of the intrinsic limitations of present-day organic optoelectronic devices. Yet, the nature of …

Inspired by the high photoconversion efficiency observed in natural light-harvesting systems,
the hierarchical organization of molecular building blocks has gained impetus in the past …

This Perspective presents an overview of the development of the hierarchy of Davydov's
Ansätze and a few of their applications in many-body problems in computational chemical …