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Thermodynamics of Molecular Binding and Clustering in the Atmosphere Revealed through Conventional and ML-Enhanced Umbrella Sampling.
ACS Omega,
10(34), 39148-39161.
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de Jonge, R. W., Xavier, C., Olenius, T.
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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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Reparameterization of GFN1-xTB for atmospheric molecular clusters: applications to multi-acid-multi-base systems.
RSC Advances,
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Accurate modeling of the potential energy surface of atmospheric molecular clusters boosted by neural networks.
Environmental science: Advances,
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A new setup for measurements of absolute saturation vapor pressures using a dynamical method: Experimental concept and validation.
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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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An overlooked oxidation mechanism of toluene: computational predictions and experimental validations.
Chemical Science,
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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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Computational Tools for Handling Molecular Clusters: Configurational Sampling, Storage, Analysis, and Machine Learning.
ACS Omega,
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Current and future machine learning approaches for modeling atmospheric cluster formation.
Nature Computational Science,
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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.
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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,
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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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Real-time monitoring of aerosol particle formation from sulfuric acid vapor at elevated concentrations and temperatures.
Physical Chemistry Chemical Physics,
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Atmospheric Autoxidation of Organophosphate Esters.
Environmental Science & Technology,
56(11), 6944–6955.
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Massive Assessment of the Binding Energies of Atmospheric Molecular Clusters.
Journal of Chemical Theory and Computation,
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Amine-Enhanced Methanesulfonic Acid-Driven Nucleation: Predictive Model and Cluster Formation Mechanism.
Environmental Science & Technology,
56(12), 7751-7760.
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Hygroscopicity and CCN potential of DMS-derived aerosol particles.
Atmospheric Chemistry and Physics,
22(20), 13449-13466.
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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.
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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.
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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.
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Atmospheric Chemistry of Allylic Radicals from Isoprene: A Successive Cyclization-Driven Autoxidation Mechanism.
Environmental Science & Technology,
55(8), 4399-4409.
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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.
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Modeling the formation and growth of atmospheric molecular clusters: A review.
Journal of Aerosol Science,
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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.
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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-20-13131-2020Hyttinen, N.
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Thermodynamic properties of isoprene-and monoterpene-derived organosulfates estimated with COSMOtherm.
Atmospheric Chemistry and Physics,
20(9), 5679-5696.
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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
