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 …

We introduce density functional theory and review recent progress in its application to
transition metal chemistry. Topics covered include local, meta, hybrid, hybrid meta, and …

The major challenge of photocatalytic water splitting, the prototypical reaction for the direct
production of hydrogen by using solar energy, is to develop low‐cost yet highly efficient and …

QUANTUM ESPRESSO is an integrated suite of computer codes for electronic-structure
calculations and materials modeling, based on density-functional theory, plane waves, and …

Gabedit is a freeware graphical user interface, offering preprocessing and postprocessing
adapted (to date) to nine computational chemistry software packages. It includes tools for …

We present two new hybrid meta exchange-correlation functionals, called M06 and M06-2X.
The M06 functional is parametrized including both transition metals and nonmetals, whereas …

Abstract CHARMM (Chemistry at HARvard Molecular Mechanics) is a highly versatile and
widely used molecular simulation program. It has been developed over the last three …

We present a new local density functional, called M06-L, for main-group and transition
element thermochemistry, thermochemical kinetics, and noncovalent interactions. The …

Deriving atomic charges and building a force field library for a new molecule are key steps
when developing a force field required for conducting structural and energy-based analysis …

Scale factors for obtaining fundamental vibrational frequencies, low-frequency vibrational
frequencies, zero-point vibrational energies (ZPVEs), and thermal contributions to enthalpy …