List of Publications

Full list of publications

ResearcherID: J-1717-2016

ORCID: 0000-0003-3736-4329

Google scholar: scholar.google.dk/citations

Sortér efter: Dato | Forfatter | Titel

Knattrup, Y., Neefjes, I., Kubečka, J. & Elm, J. (2025). Growth of atmospheric freshly nucleated particles: A semi-empirical molecular dynamics study. Aerosol Research, 3(1), 237-251. https://doi.org/10.5194/ar-3-237-2025

Waxman, E. M., Elm, J., Kurten, T., Mikkelsen, K. V., Ziemann, P. J. & Vokamer, R. (2015). Glyoxal and Methylglyoxal Setschenow Salting Constants in Sulfate, Nitrate, and Chloride Solutions: Measurements and Gibbs Energies. Environmental Science & Technology, 49(19), 11500-11508. https://doi.org/10.1021/acs.est.5b02782

Fu, Z., Xie, H. B., Elm, J., Guo, X., Fu, Z. & Chen, J. (2020). 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

Elm, J., Myllys, N., Olenius, T., Halonen, R., Kurten, T. & Vehkamaki, H. (2017). Formation of atmospheric molecular clusters consisting of sulfuric acid and C8H12O6 tricarboxylic acid. Physical Chemistry Chemical Physics, 19(6), 4877-4886. https://doi.org/10.1039/c6cp08127d

Cacciarini, M., Jevric, M., Elm, J., Petersen, A. U., Mikkelsen, K. V. & Nielsen, M. B. (2016). Fine-tuning the lifetimes and energy storage capacities of meta-stable vinylheptafulvenes via substitution at the vinyl position. RSC Advances, 6(54), 49003-49010. https://doi.org/10.1039/c6ra06045e

Seppäläinen, L., Kubečka, J., Elm, J. & Puolamäki, K. R. (2026). Fast and Interpretable Machine Learning Modeling of Atmospheric Molecular Clusters. The journal of physical chemistry. A, 130(4), 902-913. https://doi.org/10.1021/acs.jpca.5c06950

Knattrup, Y. & Elm, J. (2025). Extrapolating Local Coupled Cluster Calculations toward CCSD(T)/CBS Binding Energies of Atmospheric Molecular Clusters. ACS Omega, 10(40), 46794-46808. https://doi.org/10.1021/acsomega.5c04476

Ma, F., Xie, H.-B., Zhang, R., Su, L., Jiang, Q., Tang, W., Chen, J., Engsvang, M., Elm, J. & He, X.-C. (2023). 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

Elm, J. (2017). Elucidating the Limiting Steps in Sulfuric Acid-Base New Particle Formation. The Journal of Physical Chemistry A, 121(43), 8288-8295. https://doi.org/10.1021/acs.jpca.7b08962

Neefjes, I., Knattrup, Y., Wu, H., Trolle, G. B., Elm, J. & Kubečka, J. (2025). Effect of humidity on the first steps of atmospheric new particles formation: Computational study of hydrated molecular clusters. Aerosol Research, 2025, 1-34. https://doi.org/10.5194/ar-2025-30

Partanen, L., Vehkamaki, H., Hansen, K., Elm, J., Henschel, H., Kurten, T., Halonen, R. & Zapadinsky, E. (2016). Effect of Conformers on Free Energies of Atmospheric Complexes. The Journal of Physical Chemistry A, 120(43), 8613-8624. https://doi.org/10.1021/acs.jpca.6b04452

Myllys, N., Olenius, T., Kurten, T., Vehkamaki, H., Riipinen, I. & Elm, J. (2017). Effect of Bisulfate, Ammonia, and Ammonium on the Clustering of Organic Acids and Sulfuric Acid. The Journal of Physical Chemistry A, 121(25), 4812-4824. https://doi.org/10.1021/acs.jpca.7b03981

Westerlund, F., Elm, J., Lykkebo, J., Carlsson, N., Thyrhaug, E., Akerman, B., Sorensen, T. J., Mikkelsen, K. V. & Laursen, B. W. (2011). Direct probing of ion pair formation using a symmetric triangulenium dye. Photochemical & Photobiological Sciences, 10(12), 1963-1973. https://doi.org/10.1039/c1pp05253e

Elm, J., Passananti, M., Kurtén, T. & Vehkamäki, H. (2017). Diamines Can Initiate New Particle Formation in the Atmosphere. The Journal of Physical Chemistry A, 121(32), 6155-6164. https://doi.org/10.1021/acs.jpca.7b05658

Myllys, N., Elm, J. & Kurten, T. (2016). Density functional theory basis set convergence of sulfuric acid-containing molecular clusters. Computational and Theoretical Chemistry, 1098, 1-12. https://doi.org/10.1016/j.comptc.2016.10.015

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, 3(6), 495-503. https://doi.org/10.1038/s43588-023-00435-0

Myllys, N., Elm, J., Halonen, R., Kurten, T. & Vehkamaki, H. (2016). Coupled Cluster Evaluation of the Stability of Atmospheric Acid-Base Clusters with up to 10 Molecules. The Journal of Physical Chemistry A, 120(4), 621-630. https://doi.org/10.1021/acs.jpca.5b09762

Rasmussen, F. R., Kubecka, J. & Elm, J. (2022). Contribution of Methanesulfonic Acid to the Formation of Molecular Clusters in the Marine Atmosphere. The Journal of Physical Chemistry A, 126(40), 7127–7136. https://doi.org/10.1021/acs.jpca.2c04468

Kubečka, J., Besel, V., Neefjes, I., Knattrup, Y., Kurtén, T., Vehkamäki, H. & Elm, J. (2023). Computational Tools for Handling Molecular Clusters: Configurational Sampling, Storage, Analysis, and Machine Learning. ACS Omega, 8(47), 45115-45128. https://doi.org/10.1021/acsomega.3c07412

Kurten, T., Elm, J., Prisle, N. L., Mikkelsen, K. V., Kampf, C. J., Waxman, E. M. & Volkamer, R. (2015). Computational Study of the Effect of Glyoxal-Sulfate Clustering on the Henry's Law Coefficient of Glyoxal. The Journal of Physical Chemistry A, 119(19), 4509-4514. https://doi.org/10.1021/jp510304c

Elm, J., Myllys, N., Hyttinen, N. & Kurten, T. (2015). Computational Study of the Clustering of a Cyclohexene Autoxidation Product C6H8O7 with Itself and Sulfuric Acid. The Journal of Physical Chemistry A, 119(30), 8414-8421. https://doi.org/10.1021/acs.jpca.5b04040

Olsen, S. T., Elm, J., Storm, F. E., Gejl, A. N., Hansen, A. S., Hansen, M. H., Nikolajsen, J. R., Nielsen, M. B., Kjaergaard, H. G. & Mikkelsen, K. V. (2015). Computational Methodology Study of the Optical and Thermochemical Properties of a Molecular Photoswitch. The Journal of Physical Chemistry A, 119(5), 896-904. https://doi.org/10.1021/jp510678u

Elm, J. & Mikkelsen, K. V. (2014). Computational approaches for efficiently modelling of small atmospheric clusters. Chemical Physics Letters, 615, 26-29. https://doi.org/10.1016/j.cplett.2014.09.060

Wu, H., Knattrup, Y., Jensen, A. B. & Elm, J. (2024). Cluster-to-particle transition in atmospheric nanoclusters. Aerosol Research, 2(2), 303-314. https://doi.org/10.5194/ar-2-303-2024

Ayoubi, D., Knattrup, Y. & Elm, J. (2023). Clusteromics V: Organic Enhanced Atmospheric Cluster Formation. ACS Omega, 8(10), 9621-9629. https://doi.org/10.1021/acsomega.3c00251

Knattrup, Y. & Elm, J. (2022). Clusteromics IV: The Role of Nitric Acid in Atmospheric Cluster Formation. ACS Omega, 7(35), 31551–31560. https://doi.org/10.1021/acsomega.2c04278

Elm, J. (2022). Clusteromics III: Acid Synergy in Sulfuric Acid-Methanesulfonic Acid-Base Cluster Formation. ACS Omega, 7(17), 15206-15214. https://doi.org/10.1021/acsomega.2c01396

Elm, J. (2021). Clusteromics II: Methanesulfonic Acid-Base Cluster Formation. ACS Omega, 6(26), 17035-17044. https://doi.org/10.1021/acsomega.1c02115

Elm, J. (2021). Clusteromics I: Principles, Protocols, and Applications to Sulfuric Acid-Base Cluster Formation. ACS Omega, 6(11), 7804-7814. https://doi.org/10.1021/acsomega.1c00306

Knattrup, Y., Kubečka, J., Ayoubi, D. & Elm, J. (2023). Clusterome: A Comprehensive Data Set of Atmospheric Molecular Clusters for Machine Learning Applications. ACS Omega, 8(28), 25155-25164. https://doi.org/10.1021/acsomega.3c02203

Hirvonen, V., Myllys, N., Kurtén, T. & Elm, J. (2018). Closed-Shell Organic Compounds Might Form Dimers at the Surface of Molecular Clusters. The Journal of Physical Chemistry A, 122(6), 1771-1780. https://doi.org/10.1021/acs.jpca.7b11970

Engsvang, M., Knattrup, Y., Kubečka, J. & Elm, J. (2024). Chlorine Oxyacids Potentially Contribute to Arctic Aerosol Formation. Environmental Science & Technology Letters, 11(2), 101-105. https://doi.org/10.1021/acs.estlett.3c00902

Toivola, M., Prisle, N. L., Elm, J., Waxman, E. M., Volkamer, R. & Kurten, T. (2017). Can COSMOTherm Predict a Salting in Effect? The Journal of Physical Chemistry A, 121(33), 6288-6295. https://doi.org/10.1021/acs.jpca.7b04847

Koerstz, M., Elm, J. & Mikkelsen, K. V. (2017). Benchmark Study of the Structural and Thermochemical Properties of a Dihydroazulene/Vinylheptafulvene Photoswitch. The Journal of Physical Chemistry A, 121(16), 3148-3154. https://doi.org/10.1021/acs.jpca.7b01207

Joranger, T., Kildgaard, J. V., Jorgensen, S., Elm, J. & Mikkelsen, K. V. (2019). 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

Hasan, G., Wu, H., Knattrup, Y. & Elm, J. (2025). Base synergy in freshly nucleated particles. Aerosol Research, 3(1), 101-111. https://doi.org/10.5194/ar-3-101-2025

Petersen, A. U., Jevric, M., Elm, J., Olsen, S. T., Tortzen, C. G., Kadziola, A., Mikkelsen, K. V. & Nielsen, M. B. (2016). Azulenium chemistry: towards new derivatives of photochromic dihydroazulenes. Organic & Biomolecular Chemistry, 14(8), 2403-2412. https://doi.org/10.1039/c5ob02523k

Ayoubi, D., Hasan, G., Viegas, L. P., Kubečka, J. & Elm, J. (2026). Automatization of Atmospheric OH Radical Abstraction Reactions. The journal of physical chemistry. A, 130(4), 914-926. https://doi.org/10.1021/acs.jpca.5c07873

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, 127(9), 2091-2103. https://doi.org/10.1021/acs.jpca.3c00068

Ma, F., Ding, Z., Elm, J., Xie, H. B., Yu, Q., Liu, C., Li, C., Fu, Z., Zhang, L. & Chen, J. (2018). Atmospheric Oxidation of Piperazine Initiated by ·cl: Unexpected High Nitrosamine Yield. Environmental Science & Technology, 52(17), 9801-9809. https://doi.org/10.1021/acs.est.8b02510

Xue, J., Ma, F., Elm, J., Chen, J. & Xie, H.-B. (2022). 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

Xie, H.-B., Elm, J., Halonen, R., Myllys, N., Kurten, T., Kulmala, M. & Vehkamaki, H. (2017). Atmospheric Fate of Monoethanolamine: Enhancing New Particle Formation of Sulfuric Acid as an Important Removal Process. Environmental Science & Technology, 51(15), 8422-8431. https://doi.org/10.1021/acs.est.7b02294

Teiwes, R., Elm, J., Handrup, K., Jensen, E. P., Bilde, M. & Pedersen, H. B. (2018). Atmospheric chemistry of iodine anions: Elementary reactions of I^-, IO^-, and IO₂ ^- with ozone studied in the gas-phase at 300 K using an ion trap. Physical Chemistry Chemical Physics, 20(45), 28606-28615. https://doi.org/10.1039/c8cp05721d

Ma, F., Guo, X., Xia, D., Xie, H. B., Wang, Y., Elm, J., Chen, J. & Niu, J. (2021). 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

Fu, Z., Xie, H. B., Elm, J., Liu, Y., Fu, Z. & Chen, J. (2022). Atmospheric Autoxidation of Organophosphate Esters. Environmental Science & Technology, 56(11), 6944–6955. https://doi.org/10.1021/acs.est.1c04817

Schmitz, G. & Elm, J. (2020). Assessment of the DLPNO Binding Energies of Strongly Noncovalent Bonded Atmospheric Molecular Clusters. ACS Omega, 5(13), 7601-7612. https://doi.org/10.1021/acsomega.0c00436

Elm, J., Bilde, M. & Mikkelsen, K. V. (2012). Assessment of Density Functional Theory in Predicting Structures and Free Energies of Reaction of Atmospheric Prenucleation Clusters. Journal of Chemical Theory and Computation, 8(6), 2071-2077. https://doi.org/10.1021/ct300192p

Skov, A. B., Broman, S. L., Gertsen, A. S., Elm, J., Jevric, M., Cacciarini, M., Kadziola, A., Mikkelsen, K. V. & Nielsen, M. B. (2016). Aromaticity-Controlled Energy Storage Capacity of the Dihydroazulene-Vinylheptafulvene Photochromic System. Chemistry: A European Journal, 22(41), 14567-14575. https://doi.org/10.1002/chem.201601190

Fu, Z., Ma, F., Liu, Y., Yan, C., Huang, D., Chen, J., Elm, J., Li, Y., Ding, A., Pichelstorfer, L., Xie, H. B., Nie, W., Francisco, J. S. & Zhou, P. (2023). An overlooked oxidation mechanism of toluene: computational predictions and experimental validations. Chemical Science, 14(45), 13050-13059. https://doi.org/10.1039/d3sc03638c

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. https://doi.org/10.1063/5.0215176

Elm, J. (2019). An atmospheric cluster database consisting of sulfuric acid, bases, organics, and water. ACS Omega, 4(6), 10965-10974. https://doi.org/10.1021/acsomega.9b00860

Liu, Y., Xie, H.-B., Ma, F., Chen, J. & Elm, J. (2022). 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

Pedersen, A. N., Knattrup, Y. & Elm, J. (2024). A cluster-of-functional-groups approach for studying organic enhanced atmospheric cluster formation. Aerosol Research, 2(1), 123-134. https://doi.org/10.5194/ar-2-123-2024

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, 3(10), 1438-1451. https://doi.org/10.1039/d4va00255e

Trolle, G. B., Kubečka, J. & Elm, J. (2025). Absorption and Scattering Properties of Atmospheric Molecular Clusters. The journal of physical chemistry. A, 129(40), 9129-9138. https://doi.org/10.1021/acs.jpca.5c03658

Salimi, M., Elm, J., Dantan, A. & Pedersen, H. B. (2025). Absolute Saturation Vapor Pressures of Three Fatty Acid Methyl Esters around Room Temperature. ACS Omega, 10(7), 6671–6678. https://doi.org/10.1021/acsomega.4c08095

Viser resultater 61 til 116 ud af 116

Forrige

Revideret 09.06.2022

Jonas Elm