Modeling the formation and growth of atmospheric molecular clusters: A review

J Elm, J Kubečka, V Besel, MJ Jääskeläinen… - Journal of Aerosol …, 2020 - Elsevier
Molecular clusters are ubiquitous constituents of the ambient atmosphere, that can grow into
larger sizes forming new aerosol particles. The formation and growth of small clusters into …

Quantum chemical modeling of organic enhanced atmospheric nucleation: A critical review

J Elm, D Ayoubi, M Engsvang… - Wiley …, 2023 - Wiley Online Library
Aerosol particles are important for our global climate, but the mechanisms and especially the
relative importance of various vapors for new particles formation (NPF) remain uncertain …

An atmospheric cluster database consisting of sulfuric acid, bases, organics, and water

J Elm - Acs Omega, 2019 - ACS Publications
We have collected, recomputed, and compiled a database consisting of 633 unique
atmospherically relevant molecular clusters containing sulfuric acid, bases, oxidized organic …

Hydrogen-bond topology is more important than acid/base strength in atmospheric prenucleation clusters

SE Harold, CJ Bready, LA Juechter… - The Journal of …, 2022 - ACS Publications
We explored the hypothesis that on the nanoscale level, acids and bases might exhibit
different behavior than in bulk solution. Our study system consisted of sulfuric acid, formic …

Massive assessment of the binding energies of atmospheric molecular clusters

AB Jensen, J Kubecka, G Schmitz… - Journal of Chemical …, 2022 - ACS Publications
Quantum chemical studies of the formation and growth of atmospheric molecular clusters
are important for understanding aerosol particle formation. However, the search for the …

Hydration of atmospherically relevant molecular clusters: Computational chemistry and classical thermodynamics

H Henschel, JCA Navarro, T Yli-Juuti… - The Journal of …, 2014 - ACS Publications
Formation of new particles through clustering of molecules from condensable vapors is a
significant source for atmospheric aerosols. The smallest clusters formed in the very first …

Coupled cluster evaluation of the stability of atmospheric acid–base clusters with up to 10 molecules

N Myllys, J Elm, R Halonen, T Kurten… - The Journal of …, 2016 - ACS Publications
We investigate the utilization of the domain local pair natural orbital coupled cluster (DLPNO-
CCSD (T)) method for calculating binding energies of atmospherical molecular clusters …

Basis set convergence of the binding energies of strongly hydrogen-bonded atmospheric clusters

J Elm, K Kristensen - Physical Chemistry Chemical Physics, 2017 - pubs.rsc.org
We investigate the basis set convergence of second order Møller Plesset perturbation theory
for the binding energies of 11 strongly hydrogen-bonded clusters relevant to the …

Quantum chemical modeling of atmospheric molecular clusters involving inorganic acids and methanesulfonic acid

M Engsvang, H Wu, Y Knattrup, J Kubečka… - Chemical Physics …, 2023 - pubs.aip.org
Atmospheric molecular cluster formation is the first stage toward aerosol particle formation.
Despite intensive progress in recent years, the relative role of different vapors and the …

The driving effects of common atmospheric molecules for formation of prenucleation clusters: the case of sulfuric acid, formic acid, nitric acid, ammonia, and dimethyl …

CJ Bready, VR Fowler, LA Juechter… - Environmental …, 2022 - pubs.rsc.org
How secondary aerosols form is critical as aerosols' impact on Earth's climate is one of the
main sources of uncertainty for understanding global warming. The beginning stages for …