Henrik Grum Kjærgaard

Henrik Grum Kjærgaard

Professor

ORCID: 0000-0002-7275-8297

Publication year:
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1 - 100 out of 157Page size: 100
  1. 2024
  2. Published

    Multireference and Coupled-Cluster Study of Dimethyltetroxide (MeO4Me) Formation and Decomposition

    Salo, Vili-Taneli, Chen, Jing, Runeberg, N., Kjærgaard, Henrik Grum & Kurtén, T., 2024, In: Journal of Physical Chemistry A. 128, 10, p. 1825-1836 12 p.

    Research output: Contribution to journal › Journal article › Research › peer-review

  3. 2023
  4. Published

    Accretion product formation in the self-reaction of ethene-derived hydroxy peroxy radicals

    Murphy, S. E., Crounse, J. D., Møller, Kristian Holten, Rezgui, S. P., Hafeman, N. J., Park, J., Kjærgaard, Henrik Grum, Stoltz, B. M. & Wennberg, P. O., 2023, In: Environmental Science: Atmospheres. 3, 5, p. 882–893 12 p.

    Research output: Contribution to journal › Journal article › Research › peer-review

  5. Published

    Atmospheric Gas-Phase Formation of Methanesulfonic Acid

    Chen, Jing, Lane, J. R., Bates, K. H. & Kjærgaard, Henrik Grum, 2023, In: Environmental Science and Technology. 57, 50, p. 21168−21177 10 p.

    Research output: Contribution to journal › Journal article › Research › peer-review

  6. Published

    Atmospheric Oxidation of Hydroperoxy Amides

    Kjærgaard, E. R., Møller, Kristian Holten & Kjærgaard, Henrik Grum, 2023, In: Journal of Physical Chemistry A. 127, 44, p. 9311-9321 11 p.

    Research output: Contribution to journal › Journal article › Research › peer-review

  7. Published

    Atmospheric Photo-Oxidation of 2-Ethoxyethanol: Autoxidation Chemistry of Glycol Ethers

    Yu, H., Møller, Kristian Holten, Buenconsejo, R. S., Crounse, J. D., Kjærgaard, Henrik Grum & Wennberg, P. O., 2023, In: The journal of physical chemistry. A. 127, 45, p. 9564-9579 16 p.

    Research output: Contribution to journal › Journal article › Research › peer-review

  8. Published

    Correction to “Atmospheric Chemistry of CH3OCF2CHF2”

    Kjærgaard, E. R., Vogt, E., Møller, Kristian Holten, Nielsen, Ole John & Kjærgaard, Henrik Grum, 2023, In: Journal of Physical Chemistry A. 127, 25, p. 5520–5521 2 p.

    Research output: Contribution to journal › Comment/debate › Research › peer-review

  9. Published

    Cryogenic Absorption and Emission Spectroscopy of the Oxyluciferin Anion In Vacuo

    Langeland, J., Christensen, Nanna Falk, Vogt, E., Kjær, C., Lindkvist, T. T., Nielsen, S. B. & Kjærgaard, Henrik Grum, 2023, In: The Journal of Physical Chemistry Letters. 14, 25, p. 5949-5954 6 p.

    Research output: Contribution to journal › Journal article › Research › peer-review

  10. Published

    Cryogenic fluorescence spectroscopy of oxazine ions isolated in vacuo

    Kjær, C., Vogt, E., Langeland, J., Christensen, Nanna Falk, Lindkvist, T. T., Kjærgaard, Henrik Grum & Nielsen, S. B., 2023, In: Physical Chemistry Chemical Physics. 25, 47, p. 32715-32722 8 p.

    Research output: Contribution to journal › Journal article › Research › peer-review

  11. Published

    Effect of Temperature on the OH-Stretching Bands of the Methanol Dimer

    Vogt, E., Jensen, Casper Vindahl & Kjærgaard, Henrik Grum, 2023, In: Journal of Physical Chemistry A. 128, 2, p. 392-400 9 p.

    Research output: Contribution to journal › Journal article › Research › peer-review

  12. Published

    Gas-Phase Room-Temperature Detection of the tert-Butyl Hydroperoxide Dimer

    Jensen, Casper Vindahl & Kjærgaard, Henrik Grum, 2023, In: Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory. 127, 31, p. 6476-6485 10 p.

    Research output: Contribution to journal › Journal article › Research › peer-review

  13. Published

    Highly Efficient Autoxidation of Triethylamine

    Kjærgaard, E. R., Møller, Kristian Holten, Berndt, T. & Kjærgaard, Henrik Grum, 2023, In: The journal of physical chemistry. A. 127, 41, p. 8623-8632 10 p.

    Research output: Contribution to journal › Journal article › Research › peer-review

  14. Published

    Particle-phase accretion forms dimer esters in pinene secondary organic aerosol

    Kenseth, C. M., Hafeman, N. J., Rezgui, S. P., Chen, Jing, Huang, Y., Dalleska, N. F., Kjærgaard, Henrik Grum, Stoltz, B. M., Seinfeld, J. H. & Wennberg, P. O., 2023, In: Science. 382, 6672, p. 787-792 6 p.

    Research output: Contribution to journal › Journal article › Research › peer-review

  15. Published

    Quantum Chemical Investigation of the Cold Water Dimer Spectrum in the First OH-Stretching Overtone Region Provides a New Interpretation

    Vogt, E., Simkó, I., Császár, A. G. & Kjærgaard, Henrik Grum, 2023, In: The journal of physical chemistry. A. 127, 45, p. 9409-9418 10 p.

    Research output: Contribution to journal › Journal article › Research › peer-review

  16. Published

    Reaction of Atmospherically Relevant Sulfur-Centered Radicals with RO2 and HO2

    Chen, Jing, Lane, J. R. & Kjærgaard, Henrik Grum, 2023, In: Journal of Physical Chemistry A. 127, 13, p. 2986-2991 6 p.

    Research output: Contribution to journal › Journal article › Research › peer-review

  17. 2022
  18. Published

    Hydrotrioxide (ROOOH) formation in the atmosphere

    Berndt, T., Chen, Jing, Kjaergaard, E. R., Møller, Kristian Holten, Tilgner, A., Hoffmann, E. H., Herrmann, H., Crounse, J. D., Wennberg, P. O. & Kjærgaard, Henrik Grum, 27 May 2022, In: Science. 376, 6596, p. 979-982 4 p.

    Research output: Contribution to journal › Journal article › Research › peer-review

  19. Published

    Reduced-dimensional vibrational models of the water dimer

    Vogt, E., Simko, I., Csaszar, A. G. & Kjærgaard, Henrik Grum, 28 Apr 2022, In: Journal of Chemical Physics. 156, 16, 15 p., 164304.

    Research output: Contribution to journal › Journal article › Research › peer-review

  20. Published

    Pathways to Highly Oxidized Products in the Δ3-Carene + OH System

    D’Ambro, E. L., Hyttinen, N., Møller, Kristian Holten, Iyer, S., Otkjær, Rasmus Vanglo, Bell, D. M., Liu, J., Lopez-Hilfiker, F. D., Schobesberger, S., Shilling, J. E., Zelenyuk, A., Kjærgaard, Henrik Grum, Thornton, J. A. & Kurtén, T., 15 Feb 2022, In: Environmental Science and Technology. 56, 4, p. 2213-2224 12 p.

    Research output: Contribution to journal › Journal article › Research › peer-review

  21. Published

    Cost-Effective Implementation of Multiconformer Transition State Theory for Alkoxy Radical Unimolecular Reactions

    Zhao, Q., Møller, Kristian Holten, Chen, Jing & Kjærgaard, Henrik Grum, 2022, In: Journal of Physical Chemistry A. 126, 37, p. 6483−6494 12 p.

    Research output: Contribution to journal › Journal article › Research › peer-review

  22. Published

    Vibrational Spectroscopy of the Water Dimer at Jet-Cooled and Atmospheric Temperatures

    Vogt, E. & Kjærgaard, Henrik Grum, 2022, In: Annual Review of Physical Chemistry. 73, p. 209-231 23 p.

    Research output: Contribution to journal › Review › Research › peer-review

  23. 2021
  24. Published

    Atmospheric Chemistry of CH3OCF2CHF2

    Kjærgaard, E. R., Vogt, E., Møller, Kristian Holten, Nielsen, Ole John & Kjærgaard, Henrik Grum, 14 Dec 2021, In: The Journal of Physical Chemistry Part A. 125, 50, p. 10640−10648 9 p.

    Research output: Contribution to journal › Journal article › Research › peer-review

  25. Published

    Atmospheric Fate of the CH3SOO Radical from the CH3S + O2Equilibrium

    Chen, Jing, Berndt, T., Møller, Kristian Holten, Lane, J. R. & Kjærgaard, Henrik Grum, 14 Oct 2021, In: Journal of Physical Chemistry A. 125, 40, p. 8933-8941 9 p.

    Research output: Contribution to journal › Journal article › Research › peer-review

  26. Published

    Trimethylamine Outruns Terpenes and Aromatics in Atmospheric Autoxidation

    Berndt, T., Møller, Kristian Holten, Herrmann, H. & Kjærgaard, Henrik Grum, 27 May 2021, In: Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory. 125, 20, p. 4454-4466 13 p.

    Research output: Contribution to journal › Journal article › Research › peer-review

  27. Published

    Coupling of torsion and OH-stretching in tert-butyl hydroperoxide. I. The cold and warm first OH-stretching overtone spectrum

    Hansen, A. S., Huchmala, R. M., Vogt, E., Boyer, M. A., Bhagde, T., Vansco, M. F., Jensen, C. V., Kjærsgaard, Alexander, Kjærgaard, Henrik Grum, Mccoy, A. B. & Lester, M. I., 28 Apr 2021, In: The Journal of Chemical Physics. 154, 16, 164306.

    Research output: Contribution to journal › Journal article › Research › peer-review

  28. Published

    Coupling of torsion and OH-stretching in tert-butyl hydroperoxide. II. The OH-stretching fundamental and overtone spectra

    Vogt, E., Huchmala, R. M., Jensen, C. V., Boyer, M. A., Wallberg, J., Hansen, A. S., Kjærsgaard, Alexander, Lester, M. I., Mccoy, A. B. & Kjærgaard, Henrik Grum, 28 Apr 2021, In: The Journal of Chemical Physics. 154, 16, 164307.

    Research output: Contribution to journal › Journal article › Research › peer-review

  29. Published

    A new setup for low-temperature gas-phase ion fluorescence spectroscopy

    Kjaer, C., Langeland, J., Lindkvist, T. T., Sorensen, E. R., Stockett, M. H., Kjærgaard, Henrik Grum & Nielsen, S. B., 1 Mar 2021, In: Review of Scientific Instruments. 92, 3, 7 p., 033105.

    Research output: Contribution to journal › Journal article › Research › peer-review

  30. Published

    Unimolecular Reactions Following Indoor and Outdoor Limonene Ozonolysis

    Chen, Jing, Møller, Kristian Holten, Wennberg, P. O. & Kjærgaard, Henrik Grum, 21 Jan 2021, In: Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory. 125, 2, p. 669-680 12 p.

    Research output: Contribution to journal › Journal article › Research › peer-review

  31. Published

    Effect of Freezing out Vibrational Modes on Gas-Phase Fluorescence Spectra of Small Ionic Dyes

    Vogt, E., Langeland, J., Kjær, C., Lindkvist, T. T., Kjærgaard, Henrik Grum & Nielsen, S. B., 2021, In: Journal of Physical Chemistry Letters. 12, 46, p. 11346-11352 7 p.

    Research output: Contribution to journal › Journal article › Research › peer-review

  32. 2020
  33. Published

    New Insights into the Radical Chemistry and Product Distribution in the OH-Initiated Oxidation of Benzene

    Xu, L., Møller, Kristian Holten, Crounse, J. D., Kjærgaard, Henrik Grum & Wennberg, P. O., 3 Nov 2020, In: Environmental Science & Technology. 54, 21, p. 13467-13477 11 p.

    Research output: Contribution to journal › Journal article › Research › peer-review

  34. Published

    Acetonyl Peroxy and Hydro Peroxy Self- and Cross-Reactions: Kinetics, Mechanism, and Chaperone Enhancement from the Perspective of the Hydroxyl Radical Product

    Zuraski, K., Hui, A. O., Grieman, F. J., Darby, E., Møller, Kristian Holten, Winiberg, F. A. F., Percival, C. J., Smarte, M. D., Okumura, M., Kjærgaard, Henrik Grum & Sander, S. P., 8 Oct 2020, In: Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory. 124, 40, p. 8128-2143 16 p.

    Research output: Contribution to journal › Journal article › Research › peer-review

  35. Published

    Atmospheric Autoxidation of Amines

    Møller, Kristian Holten, Berndt, T. & Kjærgaard, Henrik Grum, 15 Sep 2020, In: Environmental Science and Technology. 54, 18, p. 11087-11099 13 p.

    Research output: Contribution to journal › Journal article › Research › peer-review

  36. Published

    Room Temperature Gas-Phase Detection and Gibbs Energies of Water Amine Bimolecular Complex Formation

    Kjærsgaard, Alexander, Vogt, E., Hansen, A. S. & Kjærgaard, Henrik Grum, 3 Sep 2020, In: Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory. 124, 35, p. 7113-7122 10 p.

    Research output: Contribution to journal › Journal article › Research › peer-review

  37. Published

    Spectroscopy of OSSO and Other Sulfur Compounds Thought to be Present in the Venus Atmosphere

    Frandsen, B. N., Farahani, S., Vogt, E., Lane, J. R. & Kjærgaard, Henrik Grum, 3 Sep 2020, In: Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory. 124, 35, p. 7047-7059 13 p.

    Research output: Contribution to journal › Journal article › Research › peer-review

  38. Published

    Oxidation kinetics of n-pentanol: A theoretical study of the reactivity of the 1‑hydroxy‑1-peroxypentyl radical

    Duan, Y., Monge-palacios, M., Grajales-gonzalez, E., Han, D., Møller, Kristian Holten, Kjærgaard, Henrik Grum & Sarathy, S. M., 1 Sep 2020, In: Combustion and Flame. 219, p. 20-32 13 p.

    Research output: Contribution to journal › Journal article › Research › peer-review

  39. Published

    Accurate Calculations of OH-Stretching Intensities with a Reduced-Dimensional Local Mode Model Including Eckart Axis Embedding

    Vogt, E., Bertran Valls, P. & Kjærgaard, Henrik Grum, 6 Feb 2020, In: Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory. 124, 5, p. 932-942 11 p.

    Research output: Contribution to journal › Journal article › Research › peer-review

  40. Published

    Attenuated Deuterium Stabilization of Hydrogen-Bound Complexes at Room Temperature

    Kjærsgaard, Alexander, Vogt, E., Christensen, N. F. & Kjærgaard, Henrik Grum, 2020, In: Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory. 124, 9, p. 1763-1774

    Research output: Contribution to journal › Journal article › Research › peer-review

  41. Published

    Conformer-Specific Photolysis of Pyruvic Acid and the Effect of Water

    Blair, S. L., Reed Harris, A. E., Frandsen, B. N., Kjærgaard, Henrik Grum, Pangui, E., Cazaunau, M., Doussin, J. & Vaida, V., 2020, In: Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory. 124, 7, p. 1240-1252

    Research output: Contribution to journal › Journal article › Research › peer-review

  42. Published

    Double Bonds Are Key to Fast Unimolecular Reactivity in First-Generation Monoterpene Hydroxy Peroxy Radicals

    Møller, Kristian Holten, Otkjær, Rasmus Vanglo, Chen, Jing & Kjærgaard, Henrik Grum, 2020, In: Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory. 124, 14, p. 2885-2896

    Research output: Contribution to journal › Journal article › Research › peer-review

  43. Published

    Global airborne sampling reveals a previously unobserved dimethyl sulfide oxidation mechanism in the marine atmosphere

    Veres, P. R., Neuman, J. A., Bertram, T. H., Assaf, E., Wolfe, G. M., Williamson, C. J., Weinzierl, B., Tilmes, S., Thompson, C. R., Thames, A. B., Schroder, J. C., Saiz-lopez, A., Rollins, A. W., Roberts, J. M., Price, D., Peischl, J., Nault, B. A., Møller, K. H., Miller, D. O., Meinardi, S. & 22 others, Li, Q., Lamarque, J., Kupc, A., Kjærgaard, Henrik Grum, Kinnison, D., Jimenez, J. L., Jernigan, C. M., Hornbrook, R. S., Hills, A., Dollner, M., Day, D. A., Cuevas, C. A., Campuzano-jost, P., Burkholder, J., Bui, T. P., Brune, W. H., Brown, S. S., Brock, C. A., Bourgeois, I., Blake, D. R., Apel, E. C. & Ryerson, T. B., 2020, In: Proceedings of the National Academy of Sciences of the United States of America. 117, 9, p. 4505-4510

    Research output: Contribution to journal › Journal article › Research › peer-review

  44. Published

    SO2 formation and peroxy radical isomerization in the atmospheric reaction of OH radicals with dimethyl disulfide

    Berndt, T., Chen, Jing, Møller, Kristian Holten, Hyttinen, N., Prisle, N. L., Tilgner, A., Hoffmann, E. H., Herrmann, H. & Kjærgaard, Henrik Grum, 2020, In: Chemical Communications. 56, 88, p. 13634-13637 4 p.

    Research output: Contribution to journal › Letter › Research › peer-review

  45. 2019
  46. Published

    Stereoselectivity in Atmospheric Autoxidation

    Møller, Kristian Holten, Praske, E., Xu, L., Crounse, J. D., Wennberg, P. O. & Kjærgaard, Henrik Grum, 17 Oct 2019, In: Journal of Physical Chemistry Letters. 10, 20, p. 6260-6266

    Research output: Contribution to journal › Letter › Research › peer-review

  47. Published

    Room Temperature Gibbs Energies of Hydrogen-Bonded Alcohol Dimethylselenide Complexes

    Kjærsgaard, Alexander, Lane, J. R. & Kjærgaard, Henrik Grum, 3 Oct 2019, In: Journal of Physical Chemistry A. 123, 39, p. 8427-8434

    Research output: Contribution to journal › Journal article › Research › peer-review

  48. Published

    Simulated Electronic Absorption Spectra of Sulfur-Containing Molecules Present in Earth's Atmosphere

    Farahani, S., Frandsen, B. N., Kjærgaard, Henrik Grum & Lane, J. R., 1 Aug 2019, In: Journal of Physical Chemistry A. 123, 30, p. 6605-6617

    Research output: Contribution to journal › Journal article › Research › peer-review

  49. Published

    Formation of Highly Oxidized Molecules from NO3 Radical Initiated Oxidation of Delta-3-Carene: A Mechanistic Study

    Draper, D. C., Myllys, N., Hyttinen, N., Møller, Kristian Holten, Kjærgaard, Henrik Grum, Fry, J. L., Smith, J. N. & Kurten, T., Aug 2019, In: ACS Earth and Space Chemistry . 3, 8, p. 1460-1470

    Research output: Contribution to journal › Journal article › Research › peer-review

  50. Published

    Unimolecular Reactions of Peroxy Radicals Formed in the Oxidation of alpha-Pinene and beta-Pinene by Hydroxyl Radicals

    Xu, L., Møller, Kristian Holten, Crounse, J. D., Otkjær, Rasmus Vanglo, Kjærgaard, Henrik Grum & Wennberg, P. O., 28 Feb 2019, In: Journal of Physical Chemistry A. 123, 8, p. 1661-1674

    Research output: Contribution to journal › Journal article › Research › peer-review

  51. Published

    The Importance of Peroxy Radical Hydrogen-Shift Reactions in Atmospheric Isoprene Oxidation

    Møller, Kristian Holten, Bates, K. H. & Kjærgaard, Henrik Grum, 31 Jan 2019, In: Journal of Physical Chemistry A. 123, 4, p. 920-932

    Research output: Contribution to journal › Journal article › Research › peer-review

  52. Published

    Absolute fundamental and overtone OH and OD stretching intensities of alcohols

    Wallberg, J. & Kjærgaard, Henrik Grum, 2019, In: Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy. 208, p. 315-324

    Research output: Contribution to journal › Journal article › Research › peer-review

  53. Published

    Accuracy of XH-stretching intensities with the Deng–Fan potential

    Vogt, E., Sage, D. S. & Kjærgaard, Henrik Grum, 2019, In: Molecular Physics. 117, 13, p. 1629-1639

    Research output: Contribution to journal › Journal article › Research › peer-review

  54. Published

    Computational and experimental evidence of two competing thermal electrocyclization pathways for vinylheptafulvene

    Frandsen, B. N., Skov, A. B., Cacciarini, Martina, Nielsen, Mogens Brøndsted & Kjærgaard, Henrik Grum, 2019, In: Chemistry - An Asian Journal. 14, 8, p. 1111-1116 6 p.

    Research output: Contribution to journal › Journal article › Research › peer-review

  55. Published

    Gibbs energy of complex formation - combining infrared spectroscopy and vibrational theory

    Hansen, A. S., Vogt, E. & Kjærgaard, Henrik Grum, 2019, In: International Reviews in Physical Chemistry. 38, 1, p. 115-148

    Research output: Contribution to journal › Review › Research › peer-review

  56. Published

    Highly Oxygenated Organic Molecules (HOM) from Gas-Phase Autoxidation Involving Peroxy Radicals: A Key Contributor to Atmospheric Aerosol

    Bianchi, F., Kurtén, T., Riva, M., Mohr, C., Rissanen, M. P., Roldin, P., Berndt, T., Crounse, J. D., Wennberg, P. O., Mentel, T. F., Wildt, J., Junninen, H., Jokinen, T., Kulmala, M., Worsnop, D. R., Thornton, J. A., Donahue, N., Kjærgaard, Henrik Grum & Ehn, M., 2019, In: Chemical Reviews. 119, 6, p. 3472-3509

    Research output: Contribution to journal › Review › Research › peer-review

  57. Published

    Intramolecular Hydrogen Shift Chemistry of Hydroperoxy-Substituted Peroxy Radicals

    Praske, E., Otkjær, Rasmus Vanglo, Crounse, J. D., Hethcox, J. C., Stoltz, B. M., Kjærgaard, Henrik Grum & Wennberg, P. O., 2019, In: Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory. 123, 2, p. 590-600

    Research output: Contribution to journal › Journal article › Research › peer-review

  58. Published

    Thermalized Epoxide Formation in the Atmosphere

    Møller, Kristian Holten, Kurtén, T., Bates, K. H., Thornton, J. A. & Kjærgaard, Henrik Grum, 2019, In: Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory. 123, 49, p. 10620-10630 11 p.

    Research output: Contribution to journal › Journal article › Research › peer-review

  59. 2018
  60. Published

    Atmospheric Hydroxyl Radical Source: Reaction of Triplet SO2 and Water

    Kroll, J. A., Frandsen, B. N., Kjærgaard, Henrik Grum & Vaida, V., 10 May 2018, In: Journal of Physical Chemistry A. 122, 18, p. 4465-4469 5 p.

    Research output: Contribution to journal › Journal article › Research › peer-review

  61. Published

    Computational Comparison of Different Reagent Ions in the Chemical Ionization of Oxidized Multifunctional Compounds

    Hyttinen, N., Otkjær, Rasmus Vanglo, Iyer, S., Kjærgaard, Henrik Grum, Rissanen, M. P., Wennberg, P. O. & Kurtén, T., 11 Jan 2018, In: Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory. 122, 1, p. 269-279

    Research output: Contribution to journal › Journal article › Research › peer-review

  62. Published

    Atmospheric autoxidation is increasingly important in urban and suburban North America

    Praske, E., Otkjær, Rasmus Vanglo, Crounse, J. D., Hethcox, J. C., Stoltz, B. M., Kjærgaard, Henrik Grum & Wennberg, P. O., 2018, In: Proceedings of the National Academy of Sciences of the United States of America. 115, 1, p. 64-69 6 p.

    Research output: Contribution to journal › Journal article › Research › peer-review

  63. Published

    Atmospheric chemistry of hexa- and penta-fluorobenzene: UV photolysis and kinetics and mechanisms of the reactions of Cl atoms and OH radicals

    Andersen, Mads Peter Sulbæk, Lengkong, J. W., Wallberg, J., Hasager, F., Vo, K., Andersen, S. T., Kjærgaard, Henrik Grum, Wallington, T. J. & Nielsen, Ole John, 2018, In: Physical Chemistry Chemical Physics. 20, 45, p. 28796-28809 14 p.

    Research output: Contribution to journal › Journal article › Research › peer-review

  64. Published

    Calculated Hydrogen Shift Rate Constants in Substituted Alkyl Peroxy Radicals

    Otkjær, Rasmus Vanglo, Jakobsen, H. H., Tram, C. M. & Kjærgaard, Henrik Grum, 2018, In: Journal of Physical Chemistry A. 122, 43, p. 8665-8673 8 p.

    Research output: Contribution to journal › Journal article › Research › peer-review

  65. Published

    Computational Investigation of RO2 + HO2 and RO2 + RO2 Reactions of Monoterpene Derived First-Generation Peroxy Radicals Leading to Radical Recycling

    Iyer, S., Reiman, H., Møller, Kristian Holten, Rissanen, M. P., Kjærgaard, Henrik Grum & Kurtén, T., 2018, In: Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory. 122, 49, p. 9542-9552 11 p.

    Research output: Contribution to journal › Journal article › Research › peer-review

  66. Published

    Fundamental FH-stretching transition frequencies and oscillator strengths in hydrogen bonded FH complexes

    Mackeprang, K., Vogt, E., Lisy, J. M. & Kjærgaard, Henrik Grum, 2018, In: Chemical Physics Letters. 692, p. 291-297 7 p.

    Research output: Contribution to journal › Journal article › Research › peer-review

  67. Published

    Hybridization of Nitrogen Determines Hydrogen-Bond Acceptor Strength: Gas-Phase Comparison of Redshifts and Equilibrium Constants

    Møller, Kristian Holten, Kjærsgaard, Alexander, Reinholdt, A. S., Du, L. & Kjærgaard, Henrik Grum, 2018, In: Journal of Physical Chemistry A. 122, 15, p. 3899-3908 10 p.

    Research output: Contribution to journal › Journal article › Research › peer-review

  68. Published

    Kinetics and Product Yields of the OH Initiated Oxidation of Hydroxymethyl Hydroperoxide

    Allen, H. M., Crounse, J. D., Bates, K. H., Teng, A. P., Krawiec-Thayer, M. P., Rivera-Rios, J. C., Keutsch, F. N., St Clair, J. M., Hanisco, T. F., Møller, Kristian Holten, Kjærgaard, Henrik Grum & Wennberg, P. O., 2018, In: Journal of Physical Chemistry A. 122, 30, p. 6292-6302 11 p.

    Research output: Contribution to journal › Journal article › Research › peer-review

  69. Published

    Quantum Effects for a Proton in a Low-Barrier, Double-Well Potential: Core Level Photoemission Spectroscopy of Acetylacetone

    Feyer, V., Prince, K. C., Coreno, M., Melandri, S., Maris, A., Evangelisti, L., Caminati, W., Giuliano, B. M., Kjærgaard, Henrik Grum & Carravetta, V., 2018, In: Journal of Physical Chemistry Letters. 9, 3, p. 521-526 6 p.

    Research output: Contribution to journal › Letter › Research › peer-review

  70. Published

    Reactivity of Electronically Excited SO2 with Alkanes

    Kroll, J. A., Frandsen, B. N., Rapf, R. J., Kjærgaard, Henrik Grum & Vaida, V., 2018, In: Journal of Physical Chemistry A. 122, 39, p. 7782-7789 8 p.

    Research output: Contribution to journal › Journal article › Research › peer-review

  71. 2017
  72. Published

    Alkoxy Radical Bond Scissions Explain the Anomalously Low Secondary Organic Aerosol and Organonitrate Yields From α-Pinene + NO3

    Kurten, T., Møller, Kristian Holten, Nguyen, T. B., Schwantes, R. H., Misztal, P. K., Su, L., Wennberg, P. O., Fry, J. L. & Kjærgaard, Henrik Grum, 2017, In: Journal of Physical Chemistry Letters. 8, 13, p. 2826-2834 9 p.

    Research output: Contribution to journal › Letter › Research › peer-review

  73. Published

    Dimethyl Sulfoxide Complexes Detected at Ambient Conditions

    Hansen, A. S. & Kjærgaard, Henrik Grum, 2017, In: The Journal of Physical Chemistry Part A. 121, 32, p. 6046-6053 8 p.

    Research output: Contribution to journal › Journal article › Research › peer-review

  74. Published

    Isomerization of Second-Generation Isoprene Peroxy Radicals: Epoxide Formation and Implications for Secondary Organic Aerosol Yields

    D'Ambro, E. L., Møller, Kristian Holten, Lopez-Hilfiker, F. D., Schobesberger, S., Liu, J., Shilling, J. E., Lee, B. H., Kjærgaard, Henrik Grum & Thornton, J. A., 2017, In: Environmental Science and Technology. 51, 9, p. 4978-4987 10 p.

    Research output: Contribution to journal › Journal article › Research › peer-review

  75. Published

    Kinetic Energy Density as a Predictor of Hydrogen-Bonded OH-Stretching Frequencies

    Lane, J. R., Hansen, A. S., Mackeprang, K. & Kjærgaard, Henrik Grum, 2017, In: J. Phys. Chem. A. 121, 18 , p. 3452-3460 9 p.

    Research output: Contribution to journal › Journal article › Research › peer-review

  76. Published

    Lagring af solenergi i molekylære batterier

    Olsen, S. T., Nielsen, Mogens Brøndsted, Kjærgaard, Henrik Grum & Mikkelsen, Kurt Valentin, 2017, In: Dansk Kemi. 98, 10, p. 16-19 4 p.

    Research output: Contribution to journal › Journal article › Communication

  77. Published

    Photoswitchable Dihydroazulene Macrocycles for Solar Energy Storage: The Effects of Ring Strain

    Vlasceanu, A., Frandsen, B. N., Skov, A. B., Hansen, A. S., Rasmussen, M. G., Kjærgaard, Henrik Grum, Mikkelsen, Kurt Valentin & Nielsen, Mogens Brøndsted, 2017, In: The Journal of Organic Chemistry. 82, 19, p. 10398-10407 10 p.

    Research output: Contribution to journal › Journal article › Research › peer-review

  78. Published

    Side-by-Side Comparison of Hydroperoxide and Corresponding Alcohol as Hydrogen-Bond Donors

    Møller, Kristian Holten, Tram, C. M. & Kjærgaard, Henrik Grum, 2017, In: Journal of Physical Chemistry A. 121, 15, p. 2951-2959 9 p.

    Research output: Contribution to journal › Journal article › Research › peer-review

  79. Published

    Subtle differences in the hydrogen bonding of alcohol to divalent oxygen and sulfur

    Du, L., Tang, S., Hansen, A. S., Frandsen, B. N., Maroun, Z. & Kjærgaard, Henrik Grum, 2017, In: Chemical Physics Letters. 667, p. 146-153 8 p.

    Research output: Contribution to journal › Journal article › Research › peer-review

  80. Published

    The weak fundamental NH-stretching transition in amines

    Schrøder, S. D., Hansen, A. S., Wallberg, J. H., Nielsen, A. R., Du, L. & Kjærgaard, Henrik Grum, 2017, In: Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy. 173, p. 201-206 6 p.

    Research output: Contribution to journal › Journal article › Research › peer-review

  81. Published

    Towards Storage of Solar Energy in Photochromic Molecules: Benzannulation of the Dihydroazulene/Vinylheptafulvene Couple

    Skov, A. B., Petersen, J. F., Elm, J., Frandsen, B. N., Santella, M., Kilde, M. D., Kjærgaard, Henrik Grum, Mikkelsen, Kurt Valentin & Nielsen, Mogens Brøndsted, 2017, In: ChemPhotoChem. 1, 5, p. 206-212 7 p.

    Research output: Contribution to journal › Journal article › Research › peer-review

  82. Published

    Ultraviolet Spectroscopy of the Gas Phase Hydration of Methylglyoxal

    Kroll, J. A., Hansen, A. S., Møller, Kristian Holten, Axson, J. L., Kjærgaard, Henrik Grum & Vaida, V., 2017, In: ACS Earth and Space Chemistry . 1, 6, p. 345-352 8 p.

    Research output: Contribution to journal › Journal article › Research › peer-review

  83. Published

    Vibrational transitions in hydrogen bonded bimolecular complexes – A local mode perturbation theory approach to transition frequencies and intensities

    Mackeprang, K. & Kjærgaard, Henrik Grum, 2017, In: Journal of Molecular Spectroscopy. 334, p. 1-9 9 p.

    Research output: Contribution to journal › Journal article › Research › peer-review

  84. 2016
  85. Published

    Accurate thermodynamic properties of gas phase hydrogen bonded complexes

    Hansen, A. S., Maroun, Z., Mackeprang, K., Frandsen, B. N. & Kjærgaard, Henrik Grum, 2016, In: Physical Chemistry Chemical Physics. 18, 34, p. 23831-23839 9 p.

    Research output: Contribution to journal › Journal article › Research › peer-review

  86. Published

    Characterisation of dihydroazulene and vinylheptafulvene derivatives using Raman spectroscopy: the CN-stretching region

    Hansen, A. S., Mackeprang, K., Broman, S. L., Hansen, M. H., Gertsen, A. S., Kildgaard, J. V., Nielsen, O. F., Mikkelsen, Kurt Valentin, Nielsen, Mogens Brøndsted & Kjærgaard, Henrik Grum, 2016, In: Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy. 161, p. 70-76 7 p.

    Research output: Contribution to journal › Journal article › Research › peer-review

  87. Published

    Competition between chloride and sulphate during the reformation of calcined hydrotalcite

    Eiby, Simon Holm Jacobsen, Tobler, Dominique Jeanette, Nedel, S., Bischoff, A., Christiansen, B. C., Hansen, A. S., Kjærgaard, Henrik Grum & Stipp, S. L. S., 2016, In: Applied Clay Science. 132-133, p. 650-659 10 p.

    Research output: Contribution to journal › Journal article › Research › peer-review

  88. Published

    Cost-effective implementation of multiconformer transition state theory for peroxy radical hydrogen shift reactions

    Møller, Kristian Holten, Otkjær, Rasmus Vanglo, Hyttinen, N., Kurten, T. & Kjærgaard, Henrik Grum, 2016, In: The Journal of Physical Chemistry Part A. 120, 51, p. 10072-10087 16 p.

    Research output: Contribution to journal › Journal article › Research › peer-review

  89. Published

    Hydroxyl radical-induced formation of highly oxidized organic compounds

    Berndt, T., Richters, S., Jokinen, T., Hyttinen, N., Kurtén, T., Otkjær, Rasmus Vanglo, Kjærgaard, Henrik Grum, Stratmann, F., Herrmann, H., Sipilä, M., Kulmala, M. & Ehn, M., 2016, In: Nature Communications. 7, 8 p., 13677.

    Research output: Contribution to journal › Journal article › Research › peer-review

  90. Published

    Identification of OSSO as a near-UV absorber in the Venusian atmosphere

    Frandsen, B. N., Wennberg, P. O. & Kjærgaard, Henrik Grum, 2016, In: Geophysical Research Letters. 43, 21, p. 11,146-11,155 10 p.

    Research output: Contribution to journal › Journal article › Research › peer-review

  91. Published

    Infrared spectroscopic probing of dimethylamine clusters in an Ar matrix

    Li, S., Kjærgaard, Henrik Grum & Du, L., 2016, In: Journal of Environmental Sciences. 40, p. 51-59 9 p.

    Research output: Contribution to journal › Journal article › Research › peer-review

  92. Published

    Intramolecular hydrogen bonding in substituted aminoalcohols

    Lane, J. R., Schrøder, S. D., Saunders, G. C. & Kjærgaard, Henrik Grum, 2016, In: Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory. 120, 32, p. 6371-6378 8 p.

    Research output: Contribution to journal › Journal article › Research › peer-review

  93. Published

    Kinetics and products of the reaction of the first-generation isoprene hydroxy hydroperoxide (ISOPOOH) with OH

    St. Clair, J. M., Rivera-Rios, J. C., Crounse, J. D., Knap, H. C., Bates, K. H., Teng, A. P., Jørgensen, Solvejg, Kjærgaard, Henrik Grum, Keutsch, F. N. & Wennberg, P. O., 2016, In: Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory. 120, 9, p. 1441–1451 11 p.

    Research output: Contribution to journal › Journal article › Research › peer-review

  94. Published

    On the association of neutral and cationic tris(tetrathiafulvaleno)dodecadehydro[18]annulenes

    Parker, C. R., Rue, K. L., Christensen, M. A., Lušpai, K., Rapta, P., Sørensen, Thomas Just, Morsing, T. J., Du, L., Kjærgaard, Henrik Grum, Hammerich, Ole, Diederich, F. & Nielsen, Mogens Brøndsted, 2016, In: Organic & Biomolecular Chemistry. 14, 2, p. 425-429 5 p.

    Research output: Contribution to journal › Letter › Research › peer-review

  95. Published

    Production and fate of C4 dihydroxycarbonyl compounds from isoprene oxidation

    Bates, K. H., Nguyen, T. B., Teng, A. P., Crounse, J. D., Kjærgaard, Henrik Grum, Stoltz, B. M., Seinfeld, J. H. & Wennberg, P. O., 2016, In: Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory. 120, 1, p. 106-117 12 p.

    Research output: Contribution to journal › Journal article › Research › peer-review

  96. Published

    Rapid hydrogen shift scrambling in hydroperoxy-substituted organic peroxy radicals

    Jørgensen, Solvejg, Knap, H. C., Otkjær, Rasmus Vanglo, Jensen, A. M., Kjeldsen, M. L. H., Wennberg, P. O. & Kjærgaard, Henrik Grum, 2016, In: Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory. 120, 2, p. 266-275 10 p.

    Research output: Contribution to journal › Journal article › Research › peer-review

  97. Published

    Solar thermal energy storage in a photochromic macrocycle

    Vlasceanu, A., Broman, S. L., Hansen, A. S., Skov, A. B., Cacciarini, Martina, Kadziola, Anders, Kjærgaard, Henrik Grum, Mikkelsen, Kurt Valentin & Nielsen, Mogens Brøndsted, 2016, In: Chemistry: A European Journal. 22, 31, p. 10796-10800 5 p.

    Research output: Contribution to journal › Journal article › Research › peer-review

  98. Published

    Spectroscopy and dynamics of double proton transfer in formic acid dimer

    Mackeprang, K., Xu, Z., Maroun, Z., Meuwly, M. & Kjærgaard, Henrik Grum, 2016, In: Physical Chemistry Chemical Physics. 18, 35, p. 24654-24662 9 p.

    Research output: Contribution to journal › Journal article › Research › peer-review

  99. Published

    Theoretical investigation of substituent effects on the dihydroazulene/vinylheptafulvene photoswitch: increasing the energy storage capacity

    Hansen, M. H., Elm, J., Olsen, S. T., Gejl, A. N., Storm, F. E., Frandsen, B. N., Skov, A. B., Nielsen, Mogens Brøndsted, Kjærgaard, Henrik Grum & Mikkelsen, Kurt Valentin, 2016, In: Journal of Physical Chemistry A. 120, 49, p. 9782-9793 12 p.

    Research output: Contribution to journal › Journal article › Research › peer-review

  100. Published

    Unimolecular HO2 loss from peroxy radicals formed in autoxidation is unlikely under atmospheric conditions

    Hyttinen, N., Knap, H. C., Rissanen, M. P., Jørgensen, Solvejg, Kjærgaard, Henrik Grum & Kurtén, T., 2016, In: Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory. 120, 20, p. 3588-3595 8 p.

    Research output: Contribution to journal › Journal article › Research › peer-review

  101. 2015
  102. Published

    Atmospheric fate of methyl vinyl ketone: peroxy radical reactions with NO and HO2

    Praske, E., Crounse, J. D., Bates, K. H., Kurtén, T., Kjærgaard, Henrik Grum & Wennberg, P. O., 2015, In: Journal of Physical Chemistry A. 119, 19, p. 4562-4572 11 p.

    Research output: Contribution to journal › Journal article › Research › peer-review

  103. Published

    Chemical properties of HULIS from three different environments

    Kristensen, T. B., Du, L., Nguyen, Q. T., Nøjgaard, J. K., Bender Koch, Christian, Nielsen, O. F., Hallar, A. G., Lowenthal, D. H., Nekat, B., van Pinxteren, D., Herrmann, H., Glasius, M., Kjærgaard, Henrik Grum & Bilde, M., 2015, In: Journal of Atmospheric Chemistry. 72, 1, p. 65-80 16 p.

    Research output: Contribution to journal › Journal article › Research › peer-review

  104. Published

    Computational methodology study of the optical and thermochemical properties of a molecular photoswitch

    Olsen, S. T., Elm, J., Storm, F. E., Gejl, A. N., Hansen, A. S., Hansen, M. H., Nikolajsen, J. R., Nielsen, Mogens Brøndsted, Kjærgaard, Henrik Grum & Mikkelsen, Kurt Valentin, 2015, In: Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory. 119, 5, p. 896−904 9 p.

    Research output: Contribution to journal › Journal article › Research › peer-review

  105. Published

    Computational study of hydrogen shifts and ring-opening mechanisms in α-pinene ozonolysis products

    Kurtén, T., Rissanen, M. P., Mackeprang, K., Thornton, J. A., Hyttinen, N., Jørgensen, Solvejg, Ehn, M. & Kjærgaard, Henrik Grum, 2015, In: Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory. 119, 46, p. 11366-11375 10 p.

    Research output: Contribution to journal › Journal article › Research › peer-review

  106. Published

    Controlling two-step multimode switching of Dihydroazulene photoswitches

    Petersen, A. U., Broman, S. L., Olsen, S. T., Hansen, A. S., Du, L., Kadziola, Anders, Hansen, Thorsten, Kjærgaard, Henrik Grum, Mikkelsen, Kurt Valentin & Nielsen, Mogens Brøndsted, 2015, In: Chemistry: A European Journal. 21, 10, p. 3968-3977 10 p.

    Research output: Contribution to journal › Journal article › Research › peer-review

  107. Published

    Effects of chemical complexity on the autoxidation mechanisms of endocyclic alkene ozonolysis products: from methylcyclohexenes toward understanding α-pinene

    Rissanen, M. P., Kurtén, T., Sipilä, M., Thornton, J. A., Kausiala, O., Garmash, O., Kjærgaard, Henrik Grum, Petäjä, T., Worsnop, D. R., Ehn, M. & Kulmala, M., 2015, In: Journal of Physical Chemistry A. 119, 19, p. 4633-4650 18 p.

    Research output: Contribution to journal › Journal article › Research › peer-review

  108. Published

    Gas phase detection of the NH-P hydrogen bond and importance of secondary interactions

    Møller, Kristian Holten, Hansen, A. S. & Kjærgaard, Henrik Grum, 2015, In: Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory. 119, 44, p. 10988-10998 11 p.

    Research output: Contribution to journal › Journal article › Research › peer-review

  109. Published

    Infrared and near-infrared spectroscopy of acetylacetone and hexafluoroacetylacetone

    Howard, D. L., Kjærgaard, Henrik Grum, Huang, J. & Meuwly, M., 2015, In: Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory. 119, 29, p. 7980-7990 11 p.

    Research output: Contribution to journal › Journal article › Research › peer-review

  110. Published

    Interactions between tetrathiafulvalene units in dimeric structures – the influence of cyclic cores

    Jiang, H., Mazzanti, V., Parker, C. R., Broman, S. L., Wallberg, J. H., Luspai, K., Brincko, A., Kjærgaard, Henrik Grum, Kadziola, Anders, Rapta, P., Hammerich, Ole & Nielsen, Mogens Brøndsted, 2015, In: Beilstein Journal of Organic Chemistry. 11, p. 930-948 19 p.

    Research output: Contribution to journal › Journal article › Research › peer-review

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