The technological advances of the past century, marked by the computer revolution and the
advent of high-throughput screening technologies in drug discovery, opened the path to the …

TURBOMOLE is a collaborative, multi-national software development project aiming to
provide highly efficient and stable computational tools for quantum chemical simulations of …

The signaling of cells by scaffolds of synthetic molecules that mimic proteins is known to be
effective in the regeneration of tissues. Here, we describe peptide amphiphile …

In this contribution to the special software-centered issue, the ORCA program package is
described. We start with a short historical perspective of how the project began and go on to …

Nitrate is a ubiquitous aqueous pollutant from agricultural and industrial activities. At the
same time, conversion of nitrate to ammonia provides an attractive solution for the coupled …

Stretchable light-emitting materials are the key components for realizing skin-like displays
and optical biostimulation. All the stretchable emitters reported to date, to the best of our …

Molecular packing controls optoelectronic properties in organic molecular nanomaterials.
Here we report a donor–acceptor organic molecule (2, 6-bis (4-cyanophenyl)-4-(9-phenyl-9 …

The stability of perovskite solar cells (PSCs) has been considered as the largest obstacle to
their commercialization. Herein, we observed that the main failure mechanism for MAPbI 3 …

Molecular docking has been widely employed as a fast and inexpensive technique in the
past decades, both in academic and industrial settings. Although this discipline has now had …

The global health emergency generated by coronavirus disease 2019 (COVID-19) has
prompted the search for preventive and therapeutic treatments for its pathogen, the severe …