Publications

2021:

• Kayane Dingilian et al. New Particle Formation from the Vapor Phase: From Barrier Controlled Nucleation to the Collisional Limit. J. Phys. Chem. Lett (2021), in press.
• Mingyi Wang et al. Measurement of iodine species and sulfuric acid using bromide chemical ionization mass spectrometers. Atmospheric Measurement Techniques (2021), in press.
• Noora Hyttinen et al. Gas-to-Particle Partitioning of Cyclohexene- and α-Pinene-Derived Highly Oxygenated Dimers Evaluated Using COSMOtherm. J. Phys. Chem. A (2021), in press.
• Rashid Valiev et al. Fast estimation of the internal conversion rate constant in photophysical applications. Physical Chemistry Chemical Physics (2021), 23, 6344-6348.     
• Siddharth Iyer et al. Molecular mechanism for rapid autoxidation in α-pinene ozonolysis. Nature Communications (2021), 12, 878.
• Xu-Cheng He et al. Role of iodine oxoacids in atmospheric aerosol nucleation. Science (2021), 371, 589-595.
• Georgia Michailoudi et al. Aqueous phase behavior of glyoxal and methylglyoxal observed with carbon and oxygen K-edge X-ray absorption spectroscopy. Atmospheric Chemistry and Physics (2021), 21, 2881-2894.
• Fatemeh Keshavarz et al. Reaction Mechanisms Underlying Unfunctionalized Alkyl Nitrate Hydrolysis in Aqueous Aerosols. ACS Earth and Space Chemistry (2021), 5, 210-225.

2020:

• Galib Hasan et al. Comparing Reaction Routes for 3(RO…OR’) Intermediates Formed in Peroxy Radical Self- and Cross-Reactions. J. Phys. Chem. A (2020), 124, 8305–8320.
• Yao Lei et al. Unprecedented ambient sulphur trioxide (SO3) detection: possible formation mechanism and atmospheric implications. Environmental Science & Technology Letters (2020), 7, 809–818.
• Rashid Valiev et al. Photolysis of diatomic molecules as a source of atoms in planetary exospheres. Astronomy & Astrophysic (2020), 633, 39.
• Tommaso Zanca et al. Highly oxygenated organic molecule cluster decomposition in atmospheric pressure interface time-of-flight mass spectrometers. Atmospehric Measurement Techniques (2020), 13, 3581-3593.
• Rashid Valiev and Theo Kurtén. Is either direct photolysis or photocatalysed H-shift of peroxyl radicals a competitive pathway in the troposphere? Royal Society Open Science (2020), 7, 200521.
• Vitus Besel et al. Impact of Quantum Chemistry Parameter Choices and Cluster Distribution Model Settings on Modeled Atmospheric Particle Formation Rates. J. Phys. Chem. A (2020), 124, 5931–5943.
• Rashid Valiev et al. First-principles calculations of anharmonic and deuteration effects on photophysical properties of polyacenes and porphyrinoids. Physical Chemistry Chemical Physics (2020), 22, 22314-22323.
• Fatemeh Keshavarz et al. Molecular Origin of the Sign Preference of Ion- Induced Heterogeneous Nucleation in a Complex Ionic Liquid-Diethylene Glycol System. J. Phys. Chem. C (2020), 124, 26944–26952.
• Fatemeh Keshavarz et al. Seed-Adsorbate Interactions as the Key of Heterogeneous Butanol and Diethylene Glycol Nucleation on Ammonium Bisulfate and Tetramethylammonium Bromide. J. Phys. Chem. A (2020), 124, 10527–10539.
• Jonas Elm et al. Modelling the Formation and Growth of Atmospheric Molecular Clusters: A Review. Journal of Aerosol Science (2020), 149, 10562

2019:

• Rashid Valiev et al. Intersystem Crossings Drive Atmospheric Gas-Phase Dimer Formation. Journal of Physical Chemistry A (2019), Vol. 123, 6596-6604, 2019.
• Danielle Draper et al. Formation of Highly Oxidized Molecules from NO3 Radical Initiated Oxidation of Δ-3-Carene: A Mechanistic Study. ACS Earth and Space Chemistry (2019), 3, 1460-1470.
• Kristian Holten Möller, Theo Kurtén et al. Thermalized Epoxide Formation in the Atmosphere. J. Phys. Chem. A (2019), 123, 10620-10630.
• Siddharth Iyer, Matti P. Rissanen and Theo Kurtén. Reaction between Peroxy and Alkoxy Radicals Can Form Stable Adducts. J. Phys. Chem. Letters (2019), 10, 2051-2057.

• Ling Liu et al. Unexpected quenching effect on new particle formation from the atmospheric reaction of methanol with SO3. PNAS (2019), 116, 24966-24971.

• Federico Bianchi, Theo Kurtén et al. Highly-oxygenated organic molecules (HOM) from gas-phase autoxidation involving organic peroxy radicals: A key contributor to atmospheric aerosol. Chem. Rev. (2019), 119, 3472-3509.  

• Evgeni Zapadinski et al. Modelling on Fragmentation of Clusters Inside a Mass Spectrometer. J. Phys. Chem. A (2019), 123, 611-624. 

• Jonas Elm et al. Strong Even/Odd Pattern in the Computed Gas-Phase Stability of Dicarboxylic Acid Dimers: Implications for Condensation Thermodynamics. J. Phys. Chem. A (2019), 123, 9594-9599.
• Monica Passananti et al. How well can we predict cluster fragmentation inside a mass spectrometer? Chemical Communications (2019), 55, 5946-5949.
• Younes Valadbeigi and Theo Kurtén. Clustering of H2SO4 with BX3 (X = H, F, Cl, Br, CN, OH) compounds creates strong acids and superacids. Comput. . Chem. (2019), 1153, 34-43.
• Kaisa Rissanen et al. Temporal and spatial variation in Scots pine resin pressure and composition. Frontiers in Forests and Global Change (2019), 2, 23.
• Pontus Roldin et al. The role of highly oxygenated organic molecules in the Boreal aerosol-cloud-climate system. Nature Communications (2019), 10, 4370.

2018:

• Siddharth Iyer et al. Computational Investigation of RO2 + HO2 and RO2 + RO2 Reactions of Monoterpene Derived First-Generation Peroxy Radicals Leading to Radical Recycling. J. Phys. Chem. A (2018), 122, 9542-9552.
• Theo Kurtén et al. Estimating the saturation vapor pressures of isoprene oxidation products C5H12O6 and C5H10O6 using COSMO-RS. Atmos. Chem. Phys. (2018), 18, 17589-17600.
• Noora Hyttinen et al. Computational Comparison of Different Reagent Ions in the Chemical Ionization of Oxidized Multifunctional Compounds. J. Phys. Chem. A (2018), 122, 269-279.
• Viivi Hirvonen et al.  Closed-Shell Organic Compounds Might Form Dimers at the Surface of Molecular Clusters.  J. Phys. Chem. A (2018), 122, 1771-1780. 
• Ulrich Krieger et al. A reference data set for validating vapor pressure measurement techniques: homologous series of polyethylene glycols. Atmos. Measurement Tech. (2018), 11, 49-63.
• Liu Ling et al. Clustering mechanism of oxocarboxylic acids involving hydration reaction: Implications for the atmospheric models. J. Chem. Phys (2018), 148, 214303.
• Ben H. Lee et al. Flight deployment of a high-resolution time-of-flight chemical ionization mass spectrometer: observations of reactive halogen and nitrogen oxide species. J. Geophys. Res. (2018), 123, 7670-7686.
• Hao Li et al. Self-Catalytic reaction of  SO3 and NH3 to Produce Sulfamic Acid and Its Implication to Atmospheric Particle Formation. J. Am. Chem. Soc. (2018), 140, 11020-11028.
   

2017:

• Torsten Berndt et al.  Direct probing of Criegee intermediates from gas-phase ozonolysis using chemical ionization mass spectrometry. J. Am. Chem. Soc. (2017), 139, 13387–13392.
• Siddharth Iyer et al.  Computational and Experimental Investigation of the Detection of HO2 Radical and the Products of Its Reaction with Cyclohexene Ozonolysis Derived RO2 Radicals by an Iodide-Based Chemical Ionization Mass Spectrometer. J. Phys. Chem. A (2017), 121, 6778-6789.
• Greg Drozd et al. Unimolecular Decay of the Dimethyl Substituted Criegee Intermediate in Alkene Ozonolysis: Decay Timescales and the Importance of Tunneling.  J. Phys. Chem. A (2017), 121, 6306–6045.
• Martta Toivola et al. Can COSMOTherm Predict a Salting in Effect? J. Phys. Chem. A (2017), 121, 6288–6295.
• Theo Kurtén et al. Alkoxy Radical Bond Scissions Explain the Anomalously Low Secondary Organic Aerosol and Organonitrate Yields from alpha-Pinene + NO3. J. Phys. Chem. Lett (2017), 8, 2826–2834.
• Jonas Elm et al.  What Is Required for Highly Oxidized Molecules To Form Clusters with Sulfuric Acid?  J. Phys. Chem. A (2017), 121, 4578-4587.
• Jonas Elm et al. Formation of atmospheric molecular clusters consisting of sulfuric acid and C8H12O6 tricarboxylic acid. Phys. Chem. Chem. Phys. (2017), 19, 4877-4886.
• Noora Hyttinen et al. Computational Comparison of Acetate and Nitrate Chemical Ionization of Highly Oxidized Cyclohexene Ozonolysis Intermediates and Products. J. Phys. Chem. A (2017), 121, 2172-2179.

2016:

• Torsten Berndt et al. Hydroxyl radical-induced formation of highly oxidized organic compounds. Nature Communications (2016), 7, 13677
• Kristian Holten Möller et al. Cost-Effective Implementation of Multiconformer Transition State Theory for Peroxy Radical Hydrogen Shift Reactions.  J. Phys. Chem. A (2016), 120, 10072-10087.
• Noora Hyttinen et al. Unimolecular HO2 Loss from Peroxy Radicals Formed in Autoxidation Is Unlikely under Atmospheric Conditions. J. Phys. Chem. A (2016), 120, 3588-3595.
• Theo Kurtén et al. Alpha-Pinene Autoxidation Products May Not Have Extremely Low Saturation Vapor Pressures Despite High O: C Ratios. J. Phys. Chem. A (2016), 120,  2569-2582.
• Jonas Elm et al. The Effect of Water and Bases on the Clustering of a Cyclohexene Autoxidation Product C6H8O7 with Sulfuric Acid.  J. Phys. Chem. A (2016), 120, 2240-2249.
• Nanna Myllys et al. Coupled Cluster Evaluation of the Stability of Atmospheric Acid-Base Clusters with up to 10 Molecules. J. Phys. Chem. A (2016), 120, 621-630.
• Siddharth Iyer et al. Modeling the Detection of Organic and Inorganic Compounds Using Iodide-Based Chemical Ionization. J. Phys. Chem. A (2016), 120, 576-587.
• Felipe Lopez-Hilfiker et al. Constraining the sensitivity of iodide adduct chemical ionization mass spectrometry to multifunctional organic molecules using the collision limit and thermodynamic stability of iodide ion adducts. Atmospheric Measurement Techniques (2016), 9, 1505-1512.

 2015:

• Theo Kurtén et al. Computational Study of Hydrogen Shifts and Ring-Opening Mechanisms in α-Pinene Ozonolysis Products. J. Phys. Chem. A (2015), 119, 11366-11375
• Noora Hyttinen et al. Modeling the Charging of Highly Oxidized Cyclohexene Ozonolysis Products Using Nitrate-Based Chemical Ionization. J. Phys. Chem. A (2015), 119, 6339-6345.
• Matti Rissanen et al. Effects of Chemical Complexity on the Autoxidation Mechanisms of Endocyclic Alkene Ozonolysis Products: From Methylcyclohexenes toward Understanding α-Pinene. J. Phys. Chem. A (2015), 119, 4633-4650.
• Erik Praske et al. Atmospheric Fate of Methyl Vinyl Ketone: Peroxy Radical Reactions with NO and HO2. J. Phys. Chem. A (2015), 119, 4562-4572. 
• Theo Kurtén et al. Computational Study of the Effect of Glyoxal–Sulfate Clustering on the Henry’s Law Coefficient of Glyoxal.  J. Phys. Chem. A (2015), 119, 4509-4514. 
• Bertrand Schweitzer-Chaput et al. Acid-Mediated Formation of Radicals or Baeyer-Villiger Oxidation from Criegee Adducts. Angewandte Chemie-International Edition (2015), 54, 11848-11852.
   

For a (almost) full list of publications, see Theo Kurtén's Publons page: https://publons.com/researcher/2718142/theo-c-kurten/