This article summarizes technical advances contained in the fifth major release of the Q-
Chem quantum chemistry program package, covering developments since 2015. A …

Conformer–rotamer sampling tool (CREST) is an open-source program for the efficient and
automated exploration of molecular chemical space. Originally developed in Pracht et …

The field of liquid‐phase and solid‐state high‐pressure chemistry has exploded since the
advent of the diamond anvil cell, an experimental technique that allows the application of …

Molecules that can reversibly switch between electronic states under an external stimulus
are of interest to numerous applications. Complexes of open shell metal ions with redox …

While high-pressure chemistry has a well-established history, methods to simulate pressure
at the single-molecule level have been somewhat lacking. The current work aims at …

To simulate the effects of high pressure on molecular and electronic structure, methods
based on the polarizable continuum model have emerged as a serious contender to the …

The computational modeling of molecules under high pressure is a growing research area
that augments experimental high-pressure chemistry. Here, a new electronic structure …

We present a new theory for studying and exploring the potential energy surface of
compressed molecular systems as described within the extreme pressure polarizable …

When calculating structural or spectroscopic properties of molecular crystals, the question
arises whether it is sufficient to simulate only a single molecule or a small molecular cluster …

Mechanophores that are embedded in a polymer backbone respond to the application of
mechanical stretching forces by geometric changes such as bond rupture. Typically, these …