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Current and future machine learning approaches for modeling atmospheric cluster formation.
Nature Computational Science,
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Myllys, N.
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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.
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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
Kurten, T.
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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.
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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
Toivola, M., Prisle, N. L.
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Can COSMOTherm Predict a Salting in Effect? The Journal of Physical Chemistry A,
121(33), 6288-6295.
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Joranger, T., Kildgaard, J. V., Jorgensen, S.
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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.
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Petersen, A. U., Jevric, M.
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Azulenium chemistry: towards new derivatives of photochromic dihydroazulenes.
Organic & Biomolecular Chemistry,
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https://doi.org/10.1039/c5ob02523k
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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Ma, F., Ding, Z.
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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
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
Xie, H.-B.
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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.
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Atmospheric chemistry of iodine anions: Elementary reactions of I-, IO-, and IO2
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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.
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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
Fu, Z., Xie, H. B.
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Atmospheric Autoxidation of Organophosphate Esters.
Environmental Science and Technology,
56(11), 6944–6955.
https://doi.org/10.1021/acs.est.1c04817
Skov, A. B., Broman, S. L., Gertsen, A. S.
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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.
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An overlooked oxidation mechanism of toluene: computational predictions and experimental validations.
Chemical Science,
14(45), 13050-13059.
https://doi.org/10.1039/d3sc03638c
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