Nitrogen fixation, the six-electron/six-proton reduction of N2, to give NH3, is one of the most
challenging and important chemical transformations. Notwithstanding the barriers …

Computational chemistry provides a versatile toolbox for studying mechanistic details of
catalytic reactions and holds promise to deliver practical strategies to enable the rational in …

Molpro is a general purpose quantum chemistry software package with a long development
history. It was originally focused on accurate wavefunction calculations for small molecules …

We review state-of-the-art electronic structure methods based both on wave function theory
(WFT) and density functional theory (DFT). Strengths and limitations of both the wave …

The bioinspired incorporation of pendant proton donors into transition metal catalysts is a
promising strategy for converting environmentally deleterious CO2 to higher energy …

Quantum mechanical embedding methods hold the promise to transform not just the way
calculations are performed, but to significantly reduce computational costs and improve …

Conspectus Complex chemical systems present challenges to electronic structure theory
stemming from large system sizes, subtle interactions, coupled dynamical time scales, and …

The need for benchmarking hydrogen evolution catalysts has increasingly been recognized.
The influence of acid choice on activity is often reduced to the overpotential for catalysis …

The past years since the publication of our review on subsystem density‐functional theory
(sDFT)(WIREs Comput Mol Sci. 2014, 4: 325–362) have witnessed a rapid development and …

Despite its widespread use in chemical discovery, approximate density functional theory
(DFT) is poorly suited to many targets, such as those containing open-shell, 3d transition …