In this paper, the history, present status, and future of density-functional theory (DFT) is
informally reviewed and discussed by 70 workers in the field, including molecular scientists …

WebMO is a web‐based interface for all major quantum chemistry programs. WebMO uses a
server–client architecture that installs on a single server or cluster computer and provides …

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 …

Naturally occurring enzymes can be a source of unnatural reactivity that can be molded by
directed evolution to generate efficient biocatalysts with valuable activities. Owing to the lack …

We introduce FCclasses3, a code to carry out vibronic simulations of electronic spectra and
nonradiative rates, based on the harmonic approximation. Key new features are …

The recent success of nickel catalysts in stereoconvergent cross-coupling and cross-
electrophile coupling reactions partly stems from the ability of monovalent nickel species to …

Highly accurate ab initio molecular dynamics (MD) methods are the gold standard for
studying molecular mechanisms in the condensed phase, however, they are too expensive …

Plasmonic antenna–reactor photocatalysts have been shown to convert light efficiently to
chemical energy. Virtually all chemical reactions mediated by such complexes to date …

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 …

An overview of the approximations in the explicitly correlated local coupled cluster methods
PNO-LCCSD (T)-F12 in Molpro and DLPNO-CCSD (T) F12 in ORCA is given. Options to …