Nowadays, many chemical investigations are supported by routine calculations of molecular
structures, reaction energies, barrier heights, and spectroscopic properties. The lion's share …

In this paper, the history, present status, and future of density-functional theory (DFT) is
informally reviewed and discussed by 70 workers in the field, including molecular scientists …

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

Machine learning has emerged as an invaluable tool in many research areas. In the present
work, we harness this power to predict highly accurate molecular infrared spectra with …

Over the past decade, we have observed a massive increase in the amount of information
describing protein sequences from a variety of organisms. 1, 2 While this may reflect the …

Density functional theory (DFT) is the most widely-used electronic structure approximation
across chemistry, physics, and materials science. Every year, thousands of papers report …

In the field of targeted drug delivery, the effects of size and morphology of drug nanocarriers
are of great importance and need to be discussed in depth. To be concise, among all the …

Calculating reaction energy profiles to aid in mechanistic elucidation has long been the
domain of the expert computational chemist. Here, we introduce autodE (https://github …

Recent studies have revealed the effects of shape on in vivo nanoparticle circulation,
distribution, extravasation, and cellular uptake. Morphology is therefore becoming a key …

In tumor therapy, nanodrug delivery systems have gained momentum in the last decade.
However, its efficacy remains insufficient for clinical applications. The physical properties of …