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Simulating Non-Equilibrium Dynamics of Atmospheric Multicomponent Clusters

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Publications

Highly oxygenated organic molecule cluster decomposition in atmospheric pressure interface time-of-flight mass spectrometers

Author(s): Tommaso Zanca, Jakub Kubečka, Evgeni Zapadinsky, Monica Passananti, Theo Kurtén, Hanna Vehkamäki
Published in: Atmospheric Measurement Techniques, Issue 13/7, 2020, Page(s) 3581-3593, ISSN 1867-8548
DOI: 10.5194/amt-13-3581-2020

Atomistic Simulation of Ice Nucleation on Silver Iodide (0001) Surfaces with Defects

Author(s): Golnaz Roudsari, Bernhard Reischl, Olli H. Pakarinen, Hanna Vehkamäki
Published in: The Journal of Physical Chemistry C, Issue 124/1, 2019, Page(s) 436-445, ISSN 1932-7447
DOI: 10.1021/acs.jpcc.9b08502

Configurational Sampling of Noncovalent (Atmospheric) Molecular Clusters: Sulfuric Acid and Guanidine

Author(s): Jakub Kubečka, Vitus Besel, Theo Kurtén, Nanna Myllys, Hanna Vehkamäki
Published in: The Journal of Physical Chemistry A, Issue 123/28, 2019, Page(s) 6022-6033, ISSN 1089-5639
DOI: 10.1021/acs.jpca.9b03853

Methanesulfonic Acid-driven New Particle Formation Enhanced by Monoethanolamine: A Computational Study

Author(s): Jiewen Shen, Hong-Bin Xie, Jonas Elm, Fangfang Ma, Jingwen Chen, Hanna Vehkamäki
Published in: Environmental Science & Technology, Issue 53/24, 2019, Page(s) 14387-14397, ISSN 0013-936X
DOI: 10.1021/acs.est.9b05306

Structural Effects of Amines in Enhancing Methanesulfonic Acid-Driven New Particle Formation

Author(s): Jiewen Shen, Jonas Elm, Hong-Bin Xie, Jingwen Chen, Junfeng Niu, Hanna Vehkamäki
Published in: Environmental Science & Technology, Issue 54/21, 2020, Page(s) 13498-13508, ISSN 0013-936X
DOI: 10.1021/acs.est.0c05358

Seed–Adsorbate Interactions as the Key of Heterogeneous Butanol and Diethylene Glycol Nucleation on Ammonium Bisulfate and Tetramethylammonium Bromide

Author(s): Fatemeh Keshavarz, Theo Kurtén, Hanna Vehkamäki, Juha Kangasluoma
Published in: The Journal of Physical Chemistry A, Issue 124/50, 2020, Page(s) 10527-10539, ISSN 1089-5639
DOI: 10.1021/acs.jpca.0c08373

Homogeneous nucleation of carbon dioxide in supersonic nozzles I: experiments and classical theories

Author(s): Kayane K. Dingilian, Roope Halonen, Valtteri Tikkanen, Bernhard Reischl, Hanna Vehkamäki, Barbara E. Wyslouzil
Published in: Physical Chemistry Chemical Physics, Issue 22/34, 2020, Page(s) 19282-19298, ISSN 1463-9076
DOI: 10.1039/d0cp02279a

Unexpected quenching effect on new particle formation from the atmospheric reaction of methanol with SO 3

Author(s): Ling Liu, Jie Zhong, Hanna Vehkamäki, Theo Kurtén, Lin Du, Xiuhui Zhang, Joseph S. Francisco, Xiao Cheng Zeng
Published in: Proceedings of the National Academy of Sciences, Issue 116/50, 2019, Page(s) 24966-24971, ISSN 0027-8424
DOI: 10.1073/pnas.1915459116

The role of highly oxygenated organic molecules in the Boreal aerosol-cloud-climate system

Author(s): Pontus Roldin, Mikael Ehn, Theo Kurtén, Tinja Olenius, Matti P. Rissanen, Nina Sarnela, Jonas Elm, Pekka Rantala, Liqing Hao, Noora Hyttinen, Liine Heikkinen, Douglas R. Worsnop, Lukas Pichelstorfer, Carlton Xavier, Petri Clusius, Emilie Öström, Tuukka Petäjä, Markku Kulmala, Hanna Vehkamäki, Annele Virtanen, Ilona Riipinen, Michael Boy
Published in: Nature Communications, Issue 10/1, 2019, ISSN 2041-1723
DOI: 10.1038/s41467-019-12338-8

Molecular Origin of the Sign Preference of Ion- Induced Heterogeneous Nucleation in a Complex Ionic Liquid–Diethylene Glycol System

Author(s): Fatemeh Keshavarz, Jakub Kubečka, Michel Attoui, Hanna Vehkamäki, Theo Kurtén, Juha Kangasluoma
Published in: The Journal of Physical Chemistry C, Issue 124/49, 2020, Page(s) 26944-26952, ISSN 1932-7447
DOI: 10.1021/acs.jpcc.0c09481

Heterogeneous Nucleation of Butanol on NaCl: A Computational Study of Temperature, Humidity, Seed Charge, and Seed Size Effects

Author(s): Antti Toropainen, Juha Kangasluoma, Theo Kurtén, Hanna Vehkamäki, Fatemeh Keshavarz, Jakub Kubečka
Published in: The Journal of Physical Chemistry A, Issue 125/14, 2021, Page(s) 3025-3036, ISSN 1089-5639
DOI: 10.1021/acs.jpca.0c10972

Atmospheric Sulfuric Acid‐Dimethylamine Nucleation Enhanced by Trifluoroacetic Acid

Author(s): Yiqun Lu, Ling Liu, An Ning, Gan Yang, Yiliang Liu, Theo Kurtén, Hanna Vehkamäki, Xiuhui Zhang, Lin Wang
Published in: Geophysical Research Letters, Issue 47/2, 2020, ISSN 0094-8276
DOI: 10.1029/2019gl085627

Liquid Water and Interfacial, Cubic, and Hexagonal Ice Classification through Eclipsed and Staggered Conformation Template Matching

Author(s): Golnaz Roudsari, Farshad G. Veshki, Bernhard Reischl, Olli H. Pakarinen
Published in: The Journal of Physical Chemistry B, Issue 125/15, 2021, Page(s) 3909-3917, ISSN 1520-6106
DOI: 10.1021/acs.jpcb.1c01926

Role of base strength, cluster structure and charge in sulfuric-acid-driven particle formation

Author(s): Nanna Myllys, Jakub Kubečka, Vitus Besel, Dina Alfaouri, Tinja Olenius, James Norman Smith, Monica Passananti
Published in: Atmospheric Chemistry and Physics, Issue 19/15, 2019, Page(s) 9753-9768, ISSN 1680-7324
DOI: 10.5194/acp-19-9753-2019

Hydration of Atmospheric Molecular Clusters III: Procedure for Efficient Free Energy Surface Exploration of Large Hydrated Clusters

Author(s): Freja Rydahl Rasmussen, Jakub Kubečka, Vitus Besel, Hanna Vehkamäki, Kurt V. Mikkelsen, Merete Bilde, Jonas Elm
Published in: The Journal of Physical Chemistry A, Issue 124/25, 2020, Page(s) 5253-5261, ISSN 1089-5639
DOI: 10.1021/acs.jpca.0c02932

Computational Study of the Effect of Mineral Dust on Secondary Organic Aerosol Formation by Accretion Reactions of Closed-Shell Organic Compounds

Author(s): Fatemeh Keshavarz, Anna Shcherbacheva, Jakub Kubečka, Hanna Vehkamäki, Theo Kurtén
Published in: The Journal of Physical Chemistry A, Issue 123/42, 2019, Page(s) 9008-9018, ISSN 1089-5639
DOI: 10.1021/acs.jpca.9b06331

Formation of atmospheric molecular clusters consisting of sulfuric acid and C 8 H 12 O 6 tricarboxylic acid

Author(s): Jonas Elm, Nanna Myllys, Tinja Olenius, Roope Halonen, Theo Kurtén, Hanna Vehkamäki
Published in: Physical Chemistry Chemical Physics, Issue 19/6, 2017, Page(s) 4877-4886, ISSN 1463-9076
DOI: 10.1039/c6cp08127d

Effect of Bisulfate, Ammonia, and Ammonium on the Clustering of Organic Acids and Sulfuric Acid

Author(s): Nanna Myllys, Tinja Olenius, Theo Kurtén, Hanna Vehkamäki, Ilona Riipinen, Jonas Elm
Published in: The Journal of Physical Chemistry A, Issue 121/25, 2017, Page(s) 4812-4824, ISSN 1089-5639
DOI: 10.1021/acs.jpca.7b03981

Atmospheric Fate of Monoethanolamine: Enhancing New Particle Formation of Sulfuric Acid as an Important Removal Process

Author(s): Hong-Bin Xie, Jonas Elm, Roope Halonen, Nanna Myllys, Theo Kurtén, Markku Kulmala, Hanna Vehkamäki
Published in: Environmental Science & Technology, Issue 51/15, 2017, Page(s) 8422-8431, ISSN 0013-936X
DOI: 10.1021/acs.est.7b02294

New particle formation from sulfuric acid and amines: Comparison of monomethylamine, dimethylamine, and trimethylamine

Author(s): Tinja Olenius, Roope Halonen, Theo Kurtén, Henning Henschel, Oona Kupiainen-Määttä, Ismael K. Ortega, Coty N. Jen, Hanna Vehkamäki, Ilona Riipinen
Published in: Journal of Geophysical Research: Atmospheres, Issue 122/13, 2017, Page(s) 7103-7118, ISSN 2169-897X
DOI: 10.1002/2017JD026501

Diamines Can Initiate New Particle Formation in the Atmosphere

Author(s): Jonas Elm, Monica Passananti, Theo Kurtén, Hanna Vehkamäki
Published in: The Journal of Physical Chemistry A, Issue 121/32, 2017, Page(s) 6155-6164, ISSN 1089-5639
DOI: 10.1021/acs.jpca.7b05658

Closed-Shell Organic Compounds Might Form Dimers at the Surface of Molecular Clusters

Author(s): Viivi Hirvonen, Nanna Myllys, Theo Kurtén, Jonas Elm
Published in: The Journal of Physical Chemistry A, Issue 122/6, 2018, Page(s) 1771-1780, ISSN 1089-5639
DOI: 10.1021/acs.jpca.7b11970

New Parameterizations for Neutral and Ion-Induced Sulfuric Acid-Water Particle Formation in Nucleation and Kinetic Regimes

Author(s): Anni Määttänen, Joonas Merikanto, Henning Henschel, Jonathan Duplissy, Risto Makkonen, Ismael K. Ortega, Hanna Vehkamäki
Published in: Journal of Geophysical Research: Atmospheres, Issue 123/2, 2018, Page(s) 1269-1296, ISSN 2169-897X
DOI: 10.1002/2017JD027429

Self-Catalytic Reaction of SO 3 and NH 3 To Produce Sulfamic Acid and Its Implication to Atmospheric Particle Formation

Author(s): Hao Li, Jie Zhong, Hanna Vehkamäki, Theo Kurtén, Weigang Wang, Maofa Ge, Shaowen Zhang, Zesheng Li, Xiuhui Zhang, Joseph S. Francisco, Xiao Cheng Zeng
Published in: Journal of the American Chemical Society, Issue 140/35, 2018, Page(s) 11020-11028, ISSN 0002-7863
DOI: 10.1021/jacs.8b04928

Clustering mechanism of oxocarboxylic acids involving hydration reaction: Implications for the atmospheric models

Author(s): Ling Liu, Oona Kupiainen-Määttä, Haijie Zhang, Hao Li, Jie Zhong, Theo Kurtén, Hanna Vehkamäki, Shaowen Zhang, Yunhong Zhang, Maofa Ge, Xiuhui Zhang, Zesheng Li
Published in: The Journal of Chemical Physics, Issue 148/21, 2018, Page(s) 214303, ISSN 0021-9606
DOI: 10.1063/1.5030665

What Is Required for Highly Oxidized Molecules To Form Clusters with Sulfuric Acid?

Author(s): Jonas Elm, Nanna Myllys, Theo Kurtén
Published in: The Journal of Physical Chemistry A, Issue 121/23, 2017, Page(s) 4578-4587, ISSN 1089-5639
DOI: 10.1021/acs.jpca.7b03759

Deviation from equilibrium conditions in molecular dynamic simulations of homogeneous nucleation

Author(s): Roope Halonen, Evgeni Zapadinsky, Hanna Vehkamäki
Published in: The Journal of Chemical Physics, Issue 148/16, 2018, Page(s) 164508, ISSN 0021-9606
DOI: 10.1063/1.5023304

Phosphoric acid – a potentially elusive participant in atmospheric new particle formation

Author(s): Jonas Elm, Nanna Myllys, Theo Kurtén
Published in: Molecular Physics, Issue 115/17-18, 2016, Page(s) 2168-2179, ISSN 0026-8976
DOI: 10.1080/00268976.2016.1262558

Guanidine: A Highly Efficient Stabilizer in Atmospheric New-Particle Formation

Author(s): Nanna Myllys, Tuomo Ponkkonen, Monica Passananti, Jonas Elm, Hanna Vehkamäki, Tinja Olenius
Published in: The Journal of Physical Chemistry A, Issue 122/20, 2018, Page(s) 4717-4729, ISSN 1089-5639
DOI: 10.1021/acs.jpca.8b02507

Modeling on Fragmentation of Clusters inside a Mass Spectrometer

Author(s): Evgeni Zapadinsky, Monica Passananti, Nanna Myllys, Theo Kurtén, Hanna Vehkamäki
Published in: The Journal of Physical Chemistry A, Issue 123/2, 2018, Page(s) 611-624, ISSN 1089-5639
DOI: 10.1021/acs.jpca.8b10744

How well can we predict cluster fragmentation inside a mass spectrometer?

Author(s): Monica Passananti, Evgeni Zapadinsky, Tommaso Zanca, Juha Kangasluoma, Nanna Myllys, Matti P. Rissanen, Theo Kurtén, Mikael Ehn, Michel Attoui, Hanna Vehkamäki
Published in: Chemical Communications, Issue 55/42, 2019, Page(s) 5946-5949, ISSN 1359-7345
DOI: 10.1039/C9CC02896J

Ion Mobility-Mass Spectrometry of Iodine Pentoxide–Iodic Acid Hybrid Cluster Anions in Dry and Humidified Atmospheres

Author(s): Lauri Ahonen, Chenxi Li, Jakub Kubečka, Siddharth Iyer, Hanna Vehkamäki, Tuukka Petäjä, Markku Kulmala, Christopher. J. Hogan Jr
Published in: The Journal of Physical Chemistry Letters, Issue 10/8, 2019, Page(s) 1935-1941, ISSN 1948-7185
DOI: 10.1021/acs.jpclett.9b00453

Homogeneous nucleation of carbon dioxide in supersonic nozzles II: molecular dynamics simulations and properties of nucleating clusters

Author(s): Roope Halonen, Valtteri Tikkanen, Bernhard Reischl, Kayane K. Dingilian, Barbara E. Wyslouzil, Hanna Vehkamäki
Published in: Physical Chemistry Chemical Physics, Issue 23/8, 2021, Page(s) 4517-4529, ISSN 1463-9076
DOI: 10.1039/d0cp05653g

Reaction Mechanisms Underlying Unfunctionalized Alkyl Nitrate Hydrolysis in Aqueous Aerosols

Author(s): Fatemeh Keshavarz, Joel A. Thornton, Hanna Vehkamäki, Theo Kurtén
Published in: ACS Earth and Space Chemistry, Issue 5/2, 2021, Page(s) 210-225, ISSN 2472-3452
DOI: 10.1021/acsearthspacechem.0c00253

Impact of Quantum Chemistry Parameter Choices and Cluster Distribution Model Settings on Modeled Atmospheric Particle Formation Rates

Author(s): Vitus Besel, Jakub Kubečka, Theo Kurtén, Hanna Vehkamäki
Published in: The Journal of Physical Chemistry A, Issue 124/28, 2020, Page(s) 5931-5943, ISSN 1089-5639
DOI: 10.1021/acs.jpca.0c03984

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

Author(s): Jonas Elm, Jakub Kubečka, Vitus Besel, Matias J. Jääskeläinen, Roope Halonen, Theo Kurtén, Hanna Vehkamäki
Published in: Journal of Aerosol Science, Issue 149, 2020, Page(s) 105621, ISSN 0021-8502
DOI: 10.1016/j.jaerosci.2020.105621

Rate enhancement in collisions of sulfuric acid molecules due to long-range intermolecular forces

Author(s): Roope Halonen, Evgeni Zapadinsky, Theo Kurtén, Hanna Vehkamäki, Bernhard Reischl
Published in: Atmospheric Chemistry and Physics, Issue 19/21, 2019, Page(s) 13355-13366, ISSN 1680-7324
DOI: 10.5194/acp-19-13355-2019

Piperazine Enhancing Sulfuric Acid-Based New Particle Formation: Implications for the Atmospheric Fate of Piperazine

Author(s): Fangfang Ma, Hong-Bin Xie, Jonas Elm, Jiewen Shen, Jingwen Chen, Hanna Vehkamäki
Published in: Environmental Science & Technology, Issue 53/15, 2019, Page(s) 8785-8795, ISSN 0013-936X
DOI: 10.1021/acs.est.9b02117

Identification of molecular cluster evaporation rates, cluster formation enthalpies and entropies by Monte Carlo method

Author(s): Anna Shcherbacheva, Tracey Balehowsky, Jakub Kubečka, Tinja Olenius, Tapio Helin, Heikki Haario, Marko Laine, Theo Kurtén, Hanna Vehkamäki
Published in: Atmospheric Chemistry and Physics, Issue 20/24, 2020, Page(s) 15867-15906, ISSN 1680-7324
DOI: 10.5194/acp-20-15867-2020