The latest release of the Crystal program for solid‐state quantum‐mechanical ab initio
simulations is presented. The program adopts atom‐centered Gaussian‐type functions as a …

Python‐based simulations of chemistry framework (PySCF) is a general‐purpose electronic
structure platform designed from the ground up to emphasize code simplicity, so as to …

Mean-field electronic structure methods like Hartree–Fock, semilocal density functional
approximations, or semiempirical molecular orbital (MO) theories do not account for long …

Heterogeneous single-site catalysts consist of isolated, well-defined, active sites that are
spatially separated in a given solid and, ideally, structurally identical. In this review, the …

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 …

A revised version of the well-established B97-D density functional approximation with
general applicability for chemical properties of large systems is proposed. Like B97-D, it is …

A density functional theory (DFT) based composite electronic structure approach is
proposed to efficiently compute structures and interaction energies in large chemical …

Nitrogen dioxide (NO2) is a gas species that plays an important role in certain industrial,
farming, and healthcare sectors. However, there are still significant challenges for NO2 …

The sixth blind test of organic crystal structure prediction (CSP) methods has been held, with
five target systems: a small nearly rigid molecule, a polymorphic former drug candidate, a …

Over the past several decades, computational approaches to studying strongly-interacting
systems have become increasingly varied and sophisticated. This book provides a …