This review covers a family of atomistic, mostly quantum chemistry (QC) based
semiempirical methods for the fast and reasonably accurate description of large molecules …

Chiral π-conjugated molecules provide new materials with outstanding features for current
and perspective applications, especially in the field of optoelectronic devices. In thin films …

An extended semiempirical tight-binding model is presented, which is primarily designed for
the fast calculation of structures and noncovalent interaction energies for molecular systems …

We introduce a machine learning method in which energy solutions from the Schrödinger
equation are predicted using symmetry adapted atomic orbital features and a graph neural …

We propose a novel, special purpose semiempirical tight binding (TB) method for the
calculation of structures, vibrational frequencies, and noncovalent interactions of large …

A new model, termed D4, for the efficient computation of molecular dipole-dipole dispersion
coefficients is presented. As in the related, well established D3 scheme, these are obtained …

Advances in artificial intelligence (AI) are fueling a new paradigm of discoveries in natural
sciences. Today, AI has started to advance natural sciences by improving, accelerating, and …

Conjugated polymers are an emerging class of photocatalysts for hydrogen production
where the large breadth of potential synthetic diversity presents both an opportunity and a …

The structural complexity of composite biomaterials and biomineralized particles arises from
the hierarchical ordering of inorganic building blocks over multiple scales. Although …

The origins of the chiroptical activities of inorganic nanostructures have perplexed scientists,
and deracemization of high-nuclearity metal nanoclusters (NCs) remains challenging. Here …