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ResearcherID: J-1717-2016

ORCID: 0000-0003-3736-4329

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Zhao, Q., Xie, H. B., Ma, F., Nie, W., Yan, C., Huang, D., Elm, J. & Chen, J. (2023). Mechanism-based structure-activity relationship investigation on hydrolysis kinetics of atmospheric organic nitrates. npj Climate and Atmospheric Science, 6(1), Artikel 192. https://doi.org/10.1038/s41612-023-00517-w

Zhang, R., Shen, J., Xie, H. B., Chen, J. & Elm, J. (2022). 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

Zhang, R., Ma, F., Zhang, Y., Chen, J., Elm, J., He, X.-C. & Xie, H.-B. (2024). HIO₃-HIO₂-Driven Three-Component Nucleation: Screening Model and Cluster Formation Mechanism. Environmental Science & Technology, 58(1), 649-659. https://doi.org/10.1021/acs.est.3c06098

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

Xie, H. B. & Elm, J. (2021). Tri-base synergy in sulfuric acid-base clusters. Atmosphere, 12(10), Artikel 1260. https://doi.org/10.3390/atmos12101260

Wu, H., Engsvang, M., Knattrup, Y., Kubečka, J. & Elm, J. (2023). Improved Configurational Sampling Protocol for Large Atmospheric Molecular Clusters. ACS Omega, 8(47), 45065-45077. https://doi.org/10.1021/acsomega.3c06794

Wollesen De Jonge, R., Elm, J., Rosati, B., Christiansen, S., Hyttinen, N., Lüdemann, D., Bilde, M. & Roldin, P. (2021). 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

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

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

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

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

Thomsen, D., Thomsen, L. D., Iversen, E. M., Björgvinsdóttir, T. N., Vinther, S. F., Skønager, J. T., Hoffmann, T., Elm, J., Bilde, M. & Glasius, M. (2022). 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

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

Teiwes, R., Elm, J., Bilde, M. & Pedersen, H. B. (2019). The reaction of hydrated iodide I(H₂O)^- with ozone: a new route to IO2− products. Physical Chemistry Chemical Physics, 21(32), 17546-17554. https://doi.org/10.1039/C9CP01734H

Sorensen, T. J., Hildebrandt, C. B., Elm, J., Andreasen, J. W., Madsen, A. O., Westerlund, F. & Laursen, B. W. (2012). Large area, soft crystalline thin films of N,N ',N ''-trialkyltriazatriangulenium salts with homeotropic alignment of the discotic cores in a lamellar lattice. Journal of Materials Chemistry, 22(11), 4797-4805. https://doi.org/10.1039/c2jm15954f

Skov, A. B., Petersen, J. F., Elm, J., Frandsen, B. N., Santella, M., Kilde, M. D., Kjaergaard, H. G., Mikkelsen, K. V. & Nielsen, M. B. (2017). Towards Storage of Solar Energy in Photochromic Molecules: Benzannulation of the Dihydroazulene/ Vinylheptafulvene Couple. ChemPhotoChem, 1(5), 206-212. https://doi.org/10.1002/cptc.201600046

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

Shen, J., Xie, H.-B., Elm, J., Ma, F., Chen, J. & Vehkamaki, H. (2019). Methanesulfonic Acid-driven New Particle Formation Enhanced by Monoethanolamine: A Computational Study. Environmental Science & Technology, 53(24), 14387-14397. https://doi.org/10.1021/acs.est.9b05306

Shen, J., Elm, J., Xie, H. B., Chen, J., Niu, J. & Vehkamäki, H. (2020). 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

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

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

Rosati, B., Isokaanta, S., Christiansen, S., Jensen, M. M., Moosakutty, S. P., de Jonge, R. W., Massling, A., Glasius, M., Elm, J., Virtanen, A. & Bilde, M. (2022). 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

Roldin, P., Ehn, M., Kurtén, T., Olenius, T., Rissanen, M. P., Sarnela, N., Elm, J., Rantala, P., Hao, L., Hyttinen, N., Heikkinen, L., Worsnop, D. R., Pichelstorfer, L., Xavier, C., Clusius, P., Öström, E., Petäjä, T., Kulmala, M., Vehkamäki, H. ... Boy, M. (2019). The role of highly oxygenated organic molecules in the Boreal aerosol-cloud-climate system. Nature Communications, 10(1), Artikel 4370. https://doi.org/10.1038/s41467-019-12338-8

Rasmussen, F. R., Kubečka, J., Besel, V., Vehkamäki, H., Mikkelsen, K. V., Bilde, M. & Elm, J. (2020). 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

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

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

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

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

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

Olenius, T., Bergström, R., Kubečka, J., Myllys, N. & Elm, J. (2023). Reducing chemical complexity in representation of new-particle formation: evaluation of simplification approaches. Environmental Science: Atmospheres, 2023(3), 552-567. https://doi.org/10.1039/d2ea00174h

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

Myllys, N., Ponkkonen, T., Passananti, M., Elm, J., Vehkamäki, H. & Olenius, T. (2018). Guanidine: A Highly Efficient Stabilizer in Atmospheric New-Particle Formation. The Journal of Physical Chemistry A, 122(20), 4717-4729. https://doi.org/10.1021/acs.jpca.8b02507

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

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

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

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 and Technology, 52(17), 9801-9809. https://doi.org/10.1021/acs.est.8b02510

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

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 and Technology, 55(8), 4399-4409. https://doi.org/10.1021/acs.est.0c07925

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

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

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

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

Kubečka, J., Christensen, A. S., Rasmussen, F. R. & Elm, J. (2022). Quantum Machine Learning Approach for Studying Atmospheric Cluster Formation. Environmental Science and Technology Letters, 9(3), 239-244. https://doi.org/10.1021/acs.estlett.1c00997

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

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

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

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

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

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

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

Knattrup, Y., Kubečka, J. & Elm, J. (2023). Nitric Acid and Organic Acids Suppress the Role of Methanesulfonic Acid in Atmospheric New Particle Formation. The Journal of Physical Chemistry A, 127(36), 7568-7578. https://doi.org/10.1021/acs.jpca.3c04393

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, 14(28), 20048-20055. https://doi.org/10.1039/d4ra03021d

Kildgaard, J. V., Mikkelsen, K. V., Bilde, M. & Elm, J. (2018). Hydration of Atmospheric Molecular Clusters: A New Method for Systematic Configurational Sampling. The Journal of Physical Chemistry A, 122(22), 5026-5036. https://doi.org/10.1021/acs.jpca.8b02758

Kildgaard, J. V., Mikkelsen, K. V., Bilde, M. & Elm, J. (2018). Hydration of Atmospheric Molecular Clusters II: Organic Acid-Water Clusters. The journal of physical chemistry. A, 122(43), 8549-8556. https://doi.org/10.1021/acs.jpca.8b07713

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

Jensen, A. B., Kubečka, J., Schmitz, G., Christiansen, O. & Elm, J. (2022). Massive Assessment of the Binding Energies of Atmospheric Molecular Clusters. Journal of Chemical Theory and Computation, 18(12), 7373-7383. https://doi.org/10.1021/acs.jctc.2c00825

Hyttinen, N., Elm, J., Malila, J., Calderón, S. M. & Prisle, N. L. (2020). 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

Hyttinen, N., Heshmatnezhad, R., Elm, J., Kurtén, T. & Prisle, N. L. (2020). 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

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

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Jonas Elm