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

P y SCF is a Python-based general-purpose electronic structure platform that supports first-
principles simulations of molecules and solids as well as accelerates the development of …

The recently proposed r 2 SCAN meta-generalized-gradient approximation (mGGA) of
Furness and co-workers is used to construct an efficient composite electronic-structure …

Carbon nanodots (CNDs) are the latest and most shining rising stars among
photoluminescent (PL) nanomaterials. These carbon-based surface-passivated …

In this Article we describe the OpenMolcas environment and invite the computational
chemistry community to collaborate. The open-source project already includes a large …

The semiempirical tight-binding based quantum chemistry method GFN2-xTB is used in the
framework of meta-dynamics (MTD) to globally explore chemical compound, conformer, and …

Modern chemistry seems to be unlimited in molecular size and elemental composition. Metal‐
organic frameworks or biological macromolecules involve complex architectures and a large …

The atomic simulation environment (ASE) is a software package written in the Python
programming language with the aim of setting up, steering, and analyzing atomistic …

The application of quantum chemical, automatic multilevel modeling workflows for the
determination of thermodynamic (eg, conformation equilibria, partition coefficients, p K a …

An automated and broadly applicable workflow for the description of solvation effects in an
explicit manner is introduced. This method, termed quantum cluster growth (QCG), is based …