Computational Tools for Handling Molecular Clusters: Configurational Sampling, Storage, Analysis, and Machine Learning

Autor: Jakub Kubečka, Vitus Besel, Ivo Neefjes, Yosef Knattrup, Theo Kurtén, Hanna Vehkamäki, Jonas Elm

Publikováno v: ACS Omega, Vol 8, Iss 47, Pp 45115-45128 (2023)

Externí odkaz: https://doaj.org/article/09cb56b1f9d84e269b72244d67185a3c

Atmospheric Sulfuric Acid–Multi-Base New Particle Formation Revealed through Quantum Chemistry Enhanced by Machine Learning

Autor: Jakub Kubečka, Ivo Neefjes, Vitus Besel, Fukang Qiao, Hong-Bin Xie, Jonas Elm

Publikováno v: Kubečka, J, Neefjes, I, Besel, V, Qiao, F, Xie, H-B & Elm, J 2023, ' Atmospheric Sulfuric Acid-Multi-Base New Particle Formation Revealed through Quantum Chemistry Enhanced by Machine Learning ', The journal of physical chemistry. A, vol. 127, no. 9, pp. 2091-2103 . https://doi.org/10.1021/acs.jpca.3c00068

The formation of molecular clusters and secondary aerosols in the atmosphere has a significant impact on the climate. Studies typically focus on the new particle formation (NPF) of sulfuric acid (SA) with a single base molecule (e.g., dimethylamine o

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::a0a381def3c1f93d8e737d53b2c4adad
https://doi.org/10.1021/acs.jpca.3c00068

Limited Role of Malonic Acid in Sulfuric Acid–Dimethylamine New Particle Formation

Autor: Sandra K.W. Fomete, Jakub Kubečka, Jonas Elm, Coty N. Jen

Publikováno v: ACS Omega.

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::ba25523c1f513db37d56567b6d8eac34
https://doi.org/10.1021/acsomega.3c01643

Heterogeneous Ion-Induced Nucleation of Water and Butanol Vapors Studied via Computational Quantum Chemistry beyond Prenucleation and Critical Cluster Sizes

Autor: Antti Toropainen, Juha Kangasluoma, Hanna Vehkamäki, Jakub Kubečka

Publikováno v: Toropainen, A, Kangasluoma, J, Vehkamäki, H & Kubečka, J 2023, ' Heterogeneous Ion-Induced Nucleation of Water and Butanol Vapors Studied via Computational Quantum Chemistry beyond Prenucleation and Critical Cluster Sizes ', Journal of Physical Chemistry A, vol. 127, no. 18, pp. 3976–3990 . https://doi.org/10.1021/acs.jpca.3c00066

Water and butanol are used as working fluids in condensation particle counters, and condensation of a single vapor onto an ion can be used as a simple model system for the study of ion-induced nucleation in the atmosphere. Motivated by this, we exami

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::67cd558f8b56ea0dc2900c53085f9cff
http://hdl.handle.net/10138/359568

Supplementary material to 'Collision-sticking rates of acid–base clusters in the gas phase determined from atomistic simulation and a novel analytical interacting hard-sphere model'

Autor: Huan Yang, Ivo Neefjes, Valtteri Tikkanen, Jakub Kubečka, Theo Kurtén, Hanna Vehkamäki, Bernhard Reischl

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::86e305d655a4aab1a212efd65b08dec8
https://doi.org/10.5194/egusphere-2022-1449-supplement