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 …

Enhancement of atmospheric nucleation precursors on iodic acid-induced nucleation: predictive model and mechanism

F Ma, HB Xie, R Zhang, L Su, Q Jiang… - Environmental …, 2023 - ACS Publications
Iodic acid (IA) has recently been recognized as a key driver for new particle formation (NPF)
in marine atmospheres. However, the knowledge of which atmospheric vapors can enhance …

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 …

Utilizing hydrolysate derived from biorefinery as a carbon coating source for silicon–carbon anodes in lithium-ion capacitors

GH Lim, DY Song, MO, YC Kang… - ACS Applied Energy …, 2023 - ACS Publications
With growing concerns regarding climate change and environmental pollution, there is
increasing interest in affordable renewable resources to support sustainable development …

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 …

Hydration of atmospheric molecular clusters: a new method for systematic configurational sampling

JV Kildgaard, KV Mikkelsen, M Bilde… - The Journal of Physical …, 2018 - ACS Publications
We present a new systematic configurational sampling algorithm for investigating the
potential energy surface of hydrated atmospheric molecular clusters. The algorithm is based …

ternary ion-mediated nucleation (TIMN): kinetic-based model and comparison with CLOUD measurements

F Yu, AB Nadykto, J Herb, G Luo… - Atmospheric …, 2018 - acp.copernicus.org
New particle formation (NPF) is known to be an important source of atmospheric particles
that impacts air quality, hydrological cycle, and climate. Although laboratory measurements …

Hydration of atmospheric molecular clusters II: Organic acid–water clusters

JV Kildgaard, KV Mikkelsen, M Bilde… - The Journal of Physical …, 2018 - ACS Publications
Using computational methods, we study the gas phase hydration of three different
atmospherically relevant organic acids with up to 10 water molecules. We study a …