The developments of the open-source OpenMolcas chemistry software environment since
spring 2020 are described, with a focus on novel functionalities accessible in the stable …

Research that explores the chemistry of Earth's atmosphere is central to the current
understanding of global challenges such as climate change, stratospheric ozone depletion …

ABSTRACT Interest in Criegee intermediates (CIs), often termed carbonyl oxides, and their
role in tropospheric chemistry has grown massively since the demonstration of laboratory …

Characterizing the photolysis processes undergone by transient volatile organic compounds
(VOCs) in the troposphere requires the knowledge of their photoabsorption cross-section …

Characterizing the photochemical reactivity of transient volatile organic compounds (VOCs)
in our atmosphere begins with a proper understanding of their abilities to absorb sunlight …

We explore the range of applicability of the nuclear ensemble method (NEM) for quantitative
simulations of absorption spectra and their temperature variations. We formulate a “good …

Criegee intermediates (CIs) play a vital role in the atmosphere—known most prominently for
enhancing the oxidizing capacity of the troposphere. Knowledge of their electronic …

This work is part of a prediction challenge that invited theoretical/computational chemists to
predict the photochemistry of cyclobutanone in the gas phase, excited at 200 nm by a laser …

The UV absorption cross-sections of the Criegee intermediate CH2OO, and kinetics of the
CH2OO self-reaction and the reaction of CH2OO with I are reported as a function of pressure …

Criegee intermediates are important atmospheric oxidants, formed via the reaction of ozone
with volatile alkenes emitted into the troposphere. Small Criegee intermediates (eg, CH2OO …