Department of Chemistry

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 Department of Chemistry Research Research areas and groups Theoretical chemistry Computational Atmospheric Chemistry Publications

Publications

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Carlsson, P. T. M., Celik, S., Becker, D., Olenius, T., Elm, J. & Zeuch, T. (2020). 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, Article 105621. https://doi.org/10.1016/j.jaerosci.2020.105621
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
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
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
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., 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
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
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
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
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
Elm, J. (2019). Unexpected Growth Coordinate in Large Clusters Consisting of Sulfuric Acid and C 8 H 12 O 6 Tricarboxylic Acid. The Journal of Physical Chemistry A, 123(14), 3170-3175. https://doi.org/10.1021/acs.jpca.9b00428
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
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, Article 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
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), Article 4370. https://doi.org/10.1038/s41467-019-12338-8
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
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
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
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
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
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
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
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
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
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
Elm, J., Myllys, N. & Kurten, T. (2017). Phosphoric acid - a potentially elusive participant in atmospheric new particle formation. Molecular Physics, 115(17-18), 2168-2179. https://doi.org/10.1080/00268976.2016.1262558
Elm, J., Myllys, N. & Kurten, T. (2017). What Is Required for Highly Oxidized Molecules To Form Clusters with Sulfuric Acid? The Journal of Physical Chemistry A, 121(23), 4578-4587. https://doi.org/10.1021/acs.jpca.7b03759
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
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
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
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
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
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
Elm, J., Jen, C. N., Kurten, T. & Vehkamaki, H. (2016). Strong Hydrogen Bonded Molecular Interactions between Atmospheric Diamines and Sulfuric Acid. The Journal of Physical Chemistry A, 120(20), 3693-3700. https://doi.org/10.1021/acs.jpca.6b03192
Elm, J., Myllys, N., Luy, J.-N., Kurten, T. & Vehkamaki, H. (2016). The Effect of Water and Bases on the Clustering of a Cyclohexene Autoxidation Product C6H8O7 with Sulfuric Acid. The Journal of Physical Chemistry A, 120(14), 2240-2249. https://doi.org/10.1021/acs.jpca.6b00677
Hansen, M. H., Elm, J., Olsen, S. T., Gejl, A. N., Storm, F. E., Frandsen, B. N., Skov, A. B., Nielsen, M. B., Kjaergaard, H. G. & Mikkelsen, K. V. (2016). Theoretical Investigation of Substituent Effects on the Dihydroazulene/Vinylheptafulvene Photoswitch: Increasing the Energy Storage Capacity. The Journal of Physical Chemistry A, 120(49), 9782-9793. https://doi.org/10.1021/acs.jpca.6b09646
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
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
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
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
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
Cacciarini, M., Skov, A. B., Jevric, M., Hansen, A. S., Elm, J., Kjaergaard, H. G., Mikkelsen, K. V. & Nielsen, M. B. (2015). Towards Solar Energy Storage in the Photochromic Dihydroazulene-Vinylheptafulvene System. Chemistry: A European Journal, 21(20), 7454-7461. https://doi.org/10.1002/chem.201500100
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
Elm, J., Norman, P. & Mikkelsen, K. V. (2015). Rayleigh light scattering properties of atmospheric molecular clusters consisting of sulfuric acid and bases. Physical Chemistry Chemical Physics, 17(24), 15701-15709. https://doi.org/10.1039/c5cp01012h
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
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
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
Bork, N., Elm, J., Olenius, T. & Vehkamaki, H. (2014). Methane sulfonic acid-enhanced formation of molecular clusters of sulfuric acid and dimethyl amine. Atmospheric Chemistry and Physics, 14(22), 12023-12030. https://doi.org/10.5194/acp-14-12023-2014
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
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
Elm, J., Lykkebo, J., Sorensen, T. J., Laursen, B. W. & Mikkelsen, K. V. (2012). Obtaining Enhanced Circular Dichroism in [4]Heterohelicenium Analogues. The Journal of Physical Chemistry A, 116(34), 8744-8752. https://doi.org/10.1021/jp304997b
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
Elm, J., Lykkebo, J., Sorensen, T. J., Laursen, B. W. & Mikkelsen, K. V. (2011). Racemization Mechanisms and Electronic Circular Dichroism of [4]Heterohelicenium Dyes: A Theoretical Study. The Journal of Physical Chemistry A, 115(43), 12025-12033. https://doi.org/10.1021/jp206885h
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

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Revised 17.04.2023
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Jonas Elm