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 …

Particle formation and growth from oxalic acid, methanesulfonic acid, trimethylamine and water: a combined experimental and theoretical study

KD Arquero, J Xu, RB Gerber… - Physical Chemistry …, 2017 - pubs.rsc.org
Atmospheric particles influence visibility, health and climate but the mechanisms of their
formation from initial clusters and their growth to detectable particles remain largely …

Interaction of oxalic acid with dimethylamine and its atmospheric implications

J Chen, S Jiang, YR Liu, T Huang, CY Wang, SK Miao… - RSC …, 2017 - pubs.rsc.org
Oxalic acid and dimethylamine are the most common organic acid and base in the
atmosphere, and are recognized as significant precursor species in atmospheric new …

Proton transfer in mixed clusters of methanesulfonic acid, methylamine, and oxalic acid: implications for atmospheric particle formation

J Xu, BJ Finlayson-Pitts, RB Gerber - The Journal of Physical …, 2017 - ACS Publications
Understanding the properties of atmospheric particles made of several components is a very
challenging problem. In this paper, we perform quantum chemical calculations for small …

Molecular understanding of the interaction of amino acids with sulfuric acid in the presence of water and the atmospheric implication

P Ge, G Luo, Y Luo, W Huang, H Xie, J Chen, J Qu - Chemosphere, 2018 - Elsevier
Amino acids are important components of atmospheric aerosols. Despite the diversity of
amino acids structures, however, the role of amino acids with additional non-characteristic …

Intermolecular hydrogen-bonded interactions of oxalic acid conformers with sulfuric acid and ammonia

ES Carvalho, A Ghosh, P Chaudhuri - ACS omega, 2024 - ACS Publications
Oxalic acid is one of the simplest naturally occurring dicarboxylic acids that is abundantly
found in the atmosphere, and it has several stable structural conformers. Hydrogen-bonded …

Effect of conformers on free energies of atmospheric complexes

L Partanen, H Vehkamaki, K Hansen… - The Journal of …, 2016 - ACS Publications
In this article we show how to calculate free energies for atmospherically relevant complexes
when multiple conformers and/or isomers are present. We explain why the thermal …

Integrated experimental and theoretical approach to probe the synergistic effect of ammonia in methanesulfonic acid reactions with small alkylamines

V Perraud, J Xu, RB Gerber… - … Science: Processes & …, 2020 - pubs.rsc.org
While new particle formation events have been observed worldwide, our fundamental
understanding of the precursors remains uncertain. It has been previously shown that small …

The influences of ammonia on aerosol formation in the ozonolysis of styrene: roles of Criegee intermediate reactions

Q Ma, X Lin, C Yang, B Long… - Royal Society Open …, 2018 - royalsocietypublishing.org
The influences of ammonia (NH3) on secondary organic aerosol (SOA) formation from
ozonolysis of styrene have been investigated using chamber experiments and quantum …

A molecular-scale study on the hydration of sulfuric acid-amide complexes and the atmospheric implication

P Ge, G Luo, Y Luo, W Huang, H Xie, J Chen - Chemosphere, 2018 - Elsevier
Amides are ubiquitous in atmosphere. However, the role of amides in new particle formation
(NPF) is poorly understood. Herein, the interaction of urea and formamide with sulfuric acid …