From the thermodynamic perspective, the term temperature is clearly defined for ideal
physical systems: A unique temperature can be assigned to each black body via its radiation …

The constant development of computer systems and infrastructure has allowed
computational chemistry to become an important component of environmental chemistry …

Partitioning of per-and polyfluoroalkyl substances (PFAS) to indoor materials, including
clothing, may prolong the residence time of PFAS indoors and contribute to exposure …

We have developed a new method to accurately account for solvation effects in
semiempirical quantum mechanics based on a polarizable continuum model (PCM). The …

The tendency of organic contaminants (OCs) to partition between different phases is a key
set of properties that underlie their human and ecological health impacts and the success of …

For the ecotoxicological assessment of a chemical substance it is important to know its
partition behavior. In inanimate nature these are water, soil and air. Indoors it is gas and …

Chemical engineers heavily rely on precise knowledge of physicochemical properties to
model chemical processes. Despite the growing popularity of deep learning, it is only rarely …

The absolute molecular entropy is a fundamental quantity for the accurate description of
thermodynamic properties. For non-rigid molecules, a substantial part of the entropy can be …

The vapor pressure is a specific and temperature-dependent parameter that describes the
volatility of a substance and thus its driving force for evaporation or sublimation into the gas …

We have predicted acid dissociation constants (p K a), octanol–water partition coefficients (K
OW), and DMPC lipid membrane–water partition coefficients (K lipid-w) of 150 different eight …