Efficient lithium extraction and separation technologies are increasingly imperative owing to
the rising demand for lithium in energy storage and electronics. However, the elevated …

After decades of waiting, computational chemistry for the masses is finally here. Our brief
review on free and open source software (FOSS) packages points out the existence of …

We introduce the Open Force Field (OpenFF) 2.0. 0 small molecule force field for drug-like
molecules, code-named Sage, which builds upon our previous iteration, Parsley. OpenFF …

Abstract Machine learning potentials are an important tool for molecular simulation, but their
development is held back by a shortage of high quality datasets to train them on. We …

Classical empirical force fields have dominated biomolecular simulation for over 50 years.
Although widely used in drug discovery, crystal structure prediction, and biomolecular …

The power of quantum chemistry to predict the ground and excited state properties of
complex chemical systems has driven the development of computational quantum chemistry …

pbqff is an open-source program for fully automating the production of quartic force fields
(QFFs) and their corresponding anharmonic spectroscopic data. Rather than being a …

The development of accurate transferable force fields is key to realizing the full potential of
atomistic modeling in the study of biological processes such as protein–ligand binding for …

We present the first benchmark set focusing on the conformational energies of highly
flexible, long n-alkane chains, termed ACONFL. Unbranched alkanes are ubiquitous …

Force fields are a key component of physics-based molecular modeling, describing the
energies and forces in a molecular system as a function of the positions of the atoms and …