The Crystal program for quantum-mechanical simulations of materials has been bridging the
realm of molecular quantum chemistry to the realm of solid state physics for many years …

Interfacial reactions drive all elemental cycling on Earth and play pivotal roles in human
activities such as agriculture, water purification, energy production and storage …

Analysis of electron wavefunction is a key component of quantum chemistry investigations
and is indispensable for the practical research of many chemical problems. After more than …

CrystalExplorer is a native cross-platform program supported on Windows, MacOS and
Linux with the primary function of visualization and investigation of molecular crystal …

Implicit solvation is an effective, highly coarse-grained approach in atomic-scale simulations
to account for a surrounding liquid electrolyte on the level of a continuous polarizable …

The complex and heterogeneous nature of the lignin macromolecule has presented a
lasting barrier to its utilization. To achieve high lignin yield, the technical lignin extraction …

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 …

It is well known that the solvent plays a critical role in ultrafast electron-transfer reactions.
However, solvent reorganization occurs on multiple length scales, and selectively …

Determining the aqueous solubility of molecules is a vital step in many pharmaceutical,
environmental, and energy storage applications. Despite efforts made over decades, there …