Almost 50 years have passed from the first computer simulations of water, and a large
number of molecular models have been proposed since then to elucidate the unique …

Adaptive quantum‐mechanics/molecular‐mechanics (QM/MM) methods feature on‐the‐fly
reclassification of atoms as QM or MM during a molecular dynamics (MD) simulation …

We present a perspective on the computational determination of entropy and its effects and
consequences on heterogeneous catalysis. Special attention is paid to the role of …

We present a general framework for the development of data-driven many-body (MB)
potential energy functions (MB-QM PEFs) that represent the interactions between small …

Zeolites are nanoporous aluminosilicates with well-defined crystalline structures, considered
key assets in heterogeneous catalysis, with a broad range of industrial applications …

PyDFT-QMMM is a Python-based package for performing hybrid quantum
mechanics/molecular mechanics (QM/MM) simulations at the density functional level of …

In recent decades, quantum chemical calculations (QCC) have increased in accuracy, not
only providing the ranking of chemical reactivities and energy barriers (eg, for optimal …

Multiscale methods have enjoyed a well‐celebrated place in the computational chemists'
toolbox, while the next generation of so‐called adaptive quantum mechanics/molecular …

Recent successes and failures of the application of 'enhanced'semiempirical QM (SQM)
methods are reviewed in the light of the benefits and backdraws of adding dispersion (D) …

We propose a new adaptive QM/MM method, the size-consistent multipartitioning (SCMP)
QM/MM scheme, which enables stable and computationally efficient QM/MM simulations. A …