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Natural Marine Precursors Boost Continental New Particle Formation and Production of Cloud Condensation Nuclei.
Environmental Science & Technology,
58(25), 10956-10968.
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Knattrup, Y., Kubečka, J., Wu, H., Jensen, F. & Elm, J. (2024).
Reparameterization of GFN1-xTB for atmospheric molecular clusters: applications to multi-acid-multi-base systems.
RSC Advances,
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Kubečka, J., Ayoubi, D., Tang, Z., Knattrup, Y., Engsvang, M., Wu, H. & Elm, J. (2024).
Accurate modeling of the potential energy surface of atmospheric molecular clusters boosted by neural networks.
Environmental science: Advances. Advance online publication.
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Nielsen, R. V., Salimi, M., Andersen, J. E. V., Elm, J., Dantan, A. & Pedersen, H. B. (2024).
A new setup for measurements of absolute saturation vapor pressures using a dynamical method: Experimental concept and validation.
Review of Scientific Instruments,
95(6), Artikel 065007.
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Zhang, R.
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HIO3-HIO2-Driven Three-Component Nucleation: Screening Model and Cluster Formation Mechanism.
Environmental Science & Technology,
58(1), 649-659.
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Significant contributions of trimethylamine to sulfuric acid nucleation in polluted environments.
npj Climate and Atmospheric Science,
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Fu, Z.
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An overlooked oxidation mechanism of toluene: computational predictions and experimental validations.
Chemical Science,
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Kubečka, J., Neefjes, I., Besel, V., Qiao, F., Xie, H.-B.
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Atmospheric Sulfuric Acid-Multi-Base New Particle Formation Revealed through Quantum Chemistry Enhanced by Machine Learning.
The journal of physical chemistry. A,
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Kubečka, J., Besel, V., Neefjes, I.
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Computational Tools for Handling Molecular Clusters: Configurational Sampling, Storage, Analysis, and Machine Learning.
ACS Omega,
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https://doi.org/10.1021/acsomega.3c07412
Kubečka, J., Knattrup, Y., Engsvang, M., Jensen, A. B., Ayoubi, D., Wu, H., Christiansen, O. & Elm, J. (2023).
Current and future machine learning approaches for modeling atmospheric cluster formation.
Nature Computational Science,
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Ma, F., Xie, H.-B., Zhang, R., Su, L., Jiang, Q., Tang, W., Chen, J.
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Enhancement of Atmospheric Nucleation Precursors on Iodic Acid-Induced Nucleation: Predictive Model and Mechanism.
Environmental Science & Technology,
57(17), 6944-6954.
https://doi.org/10.1021/acs.est.3c01034
Olenius, T., Bergström, R.
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Reducing chemical complexity in representation of new-particle formation: evaluation of simplification approaches.
Environmental Science: Atmospheres,
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Improved Configurational Sampling Protocol for Large Atmospheric Molecular Clusters.
ACS Omega,
8(47), 45065-45077.
https://doi.org/10.1021/acsomega.3c06794
Zhao, Q., Xie, H. B.
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Mechanism-based structure-activity relationship investigation on hydrolysis kinetics of atmospheric organic nitrates.
npj Climate and Atmospheric Science,
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Becker, D., Heitland, J., Carlsson, P. T. M.
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Real-time monitoring of aerosol particle formation from sulfuric acid vapor at elevated concentrations and temperatures.
Physical Chemistry Chemical Physics,
24(8), 5001-5013.
https://doi.org/10.1039/d1cp04580f
Fu, Z., Xie, H. B.
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Atmospheric Autoxidation of Organophosphate Esters.
Environmental Science & Technology,
56(11), 6944–6955.
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Jensen, A. B., Kubečka, J., Schmitz, G.
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Massive Assessment of the Binding Energies of Atmospheric Molecular Clusters.
Journal of Chemical Theory and Computation,
18(12), 7373-7383.
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Liu, Y., Xie, H.-B., Ma, F., Chen, J.
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Amine-Enhanced Methanesulfonic Acid-Driven Nucleation: Predictive Model and Cluster Formation Mechanism.
Environmental Science & Technology,
56(12), 7751-7760.
https://doi.org/10.1021/acs.est.2c01639
Rosati, B., Isokaanta, S.
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Hygroscopicity and CCN potential of DMS-derived aerosol particles.
Atmospheric Chemistry and Physics,
22(20), 13449-13466.
https://doi.org/10.5194/acp-22-13449-2022
Thomsen, D., Thomsen, L. D., Iversen, E. M., Björgvinsdóttir, T. N., Vinther, S. F.
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Ozonolysis of α-Pinene and Δ3-Carene Mixtures: Formation of Dimers with Two Precursors.
Environmental Science & Technology,
56(23), 16643-16651.
https://doi.org/10.1021/acs.est.2c04786
Xue, J., Ma, F.
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Atmospheric oxidation mechanism and kinetics of indole initiated by •OH and •Cl: a computational study.
Atmospheric Chemistry and Physics,
22(17), 11543-11555.
https://doi.org/10.5194/acp-22-11543-2022
Zhang, R., Shen, J., Xie, H. B., Chen, J.
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The role of organic acids in new particle formation from methanesulfonic acid and methylamine.
Atmospheric Chemistry and Physics,
22(4), 2639-2650.
https://doi.org/10.5194/acp-22-2639-2022
Ma, F., Guo, X., Xia, D., Xie, H. B., Wang, Y.
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Atmospheric Chemistry of Allylic Radicals from Isoprene: A Successive Cyclization-Driven Autoxidation Mechanism.
Environmental Science & Technology,
55(8), 4399-4409.
https://doi.org/10.1021/acs.est.0c07925
Rosati, B., Christiansen, S., Wollesen De Jonge, R., Roldin, P.
, Jensen, M. M., Wang, K., Moosakutty, S. P., Thomsen, D., Salomonsen, C., Hyttinen, N.
, Elm, J., Feilberg, A., Glasius, M. & Bilde, M. (2021).
New Particle Formation and Growth from Dimethyl Sulfide Oxidation by Hydroxyl Radicals.
ACS Earth and Space Chemistry,
5(4), 801-811.
https://doi.org/10.1021/acsearthspacechem.0c00333
Thomsen, D., Elm, J., Rosati, B., Skønager, J. T., Bilde, M. & Glasius, M. (2021).
Large Discrepancy in the Formation of Secondary Organic Aerosols from Structurally Similar Monoterpenes.
ACS Earth and Space Chemistry,
5(3), 632-644.
https://doi.org/10.1021/acsearthspacechem.0c00332
Wollesen De Jonge, R., Elm, J., Rosati, B., Christiansen, S., Hyttinen, N., Lüdemann, D.
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Secondary aerosol formation from dimethyl sulfide-improved mechanistic understanding based on smog chamber experiments and modelling.
Atmospheric Chemistry and Physics,
21(13), 9955-9976.
https://doi.org/10.5194/acp-21-9955-2021
Carlsson, P. T. M., Celik, S., Becker, D., Olenius, T.
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Neutral Sulfuric Acid-Water Clustering Rates: Bridging the Gap between Molecular Simulation and Experiment.
The Journal of Physical Chemistry Letters,
11(10), 4239-4244.
https://doi.org/10.1021/acs.jpclett.0c01045
Elm, J., Kubečka, J., Besel, V., Jääskeläinen, M. J., Halonen, R., Kurtén, T. & Vehkamäki, H. (2020).
Modeling the formation and growth of atmospheric molecular clusters: A review.
Journal of Aerosol Science,
149, Artikel 105621.
https://doi.org/10.1016/j.jaerosci.2020.105621
Fu, Z., Xie, H. B.
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Formation of Low-Volatile Products and Unexpected High Formaldehyde Yield from the Atmospheric Oxidation of Methylsiloxanes.
Environmental Science & Technology,
54(12), 7136-7145.
https://doi.org/10.1021/acs.est.0c01090
Hyttinen, N., Heshmatnezhad, R.
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Technical note: Estimating aqueous solubilities and activity coefficients of mono- And α,ω-dicarboxylic acids using COSMOtherm.
Atmospheric Chemistry and Physics,
20(21), 13131-13143.
https://doi.org/10.5194/acp-20-13131-2020
Hyttinen, N.
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Thermodynamic properties of isoprene-and monoterpene-derived organosulfates estimated with COSMOtherm.
Atmospheric Chemistry and Physics,
20(9), 5679-5696.
https://doi.org/10.5194/acp-20-5679-2020
Kristensen, K., N. Jensen, L., L. J. Quéléver, L., Christiansen, S., Rosati, B., Elm, J., Teiwes, R., B. Pedersen, H., Glasius, M., Ehn, M.
& Bilde, M. (2020).
The Aarhus Chamber Campaign on Highly Oxygenated Organic Molecules and Aerosols (ACCHA): Particle formation, organic acids, and dimer esters from α-pinene ozonolysis at different temperatures.
Atmospheric Chemistry and Physics,
20(21), 12549-12567.
https://doi.org/10.5194/acp-20-12549-2020
Pedersen, H. B., Elm, J., Frederiksen, C. H., Jessen, S. P. S., Teiwes, R. & Bilde, M. (2020).
The reaction of isotope-substituted hydrated iodide I(H 182O)− with ozone: the reactive influence of the solvent water molecul.
Physical Chemistry Chemical Physics,
22(34), 19080-19088.
https://doi.org/10.1039/d0cp03219k
Rasmussen, F. R., Kubečka, J., Besel, V., Vehkamäki, H., Mikkelsen, K. V.
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Hydration of Atmospheric Molecular Clusters III: Procedure for Efficient Free Energy Surface Exploration of Large Hydrated Clusters.
The journal of physical chemistry. A,
124(25), 5253-5261.
https://doi.org/10.1021/acs.jpca.0c02932
Shen, J.
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Structural Effects of Amines in Enhancing Methanesulfonic Acid-Driven New Particle Formation.
Environmental Science & Technology,
54(21), 13498-13508.
https://doi.org/10.1021/acs.est.0c05358
Elm, J., Hyttinen, N., Lin, J. J., Kurtén, T. & Prisle, N. L. (2019).
Strong Even/Odd Pattern in the Computed Gas-Phase Stability of Dicarboxylic Acid Dimers: Implications for Condensation Thermodynamics.
The Journal of Physical Chemistry A,
123(44), 9594-9599.
https://doi.org/10.1021/acs.jpca.9b08020
Joranger, T., Kildgaard, J. V.
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Benchmarking sampling methodology for calculations of Rayleigh light scattering properties of atmospheric molecular clusters.
Physical Chemistry Chemical Physics,
21(31), 17274-17287.
https://doi.org/10.1039/c9cp02573a
Liu, C., Ma, F.
, Elm, J., Fu, Z., Tang, W., Chen, J. & Xie, H. B. (2019).
Mechanism and predictive model development of reaction rate constants for N-center radicals with O2.
Chemosphere,
237, Artikel 124411.
https://doi.org/10.1016/j.chemosphere.2019.124411
Ma, F., Xie, H.-B.
, Elm, J., Shen, J., Chen, J. & Vehkamaki, H. (2019).
Piperazine enhancing sulfuric acid-based new particle formation: implications for the atmospheric fate of piperazine.
Environmental Science & Technology,
53(15), 8785-8795.
https://doi.org/10.1021/acs.est.9b02117