Henrik Grum Kjærgaard

Henrik Grum Kjærgaard

Professor

ORCID: 0000-0002-7275-8297

Publication year:
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1 - 100 out of 158Page size: 100
  1. 2009
  2. Published

    Unexpected epoxide formation in the gas-phase photooxidation of isoprene

    Paulot, F., Crounse, J. D., Kjærgaard, Henrik Grum, Kürten, A., St Clair, J. M., Seinfeld, J. H. & Wennberg, P. O., 2009, In: Science. 325, 5941, p. 730-733 4 p.

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

  3. Published

    Identification of the water amidogen radical complex

    Ennis, C. P., Lane, J. R., Kjærgaard, Henrik Grum & McKinley, A. J., 4 Feb 2009, In: Journal of the American Chemical Society. 131, p. 1358-9

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

  4. Published

    Explicitly correlated intermolecular distances and interaction energies of hydrogen bonded complexes

    Lane, J. R. & Kjærgaard, Henrik Grum, 21 Jul 2009, In: Journal of Chemical Physics. 131, p. 034307 9 p.

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

  5. 2010
  6. Published

    Calculated Spectroscopy and Atmospheric Photodissociation of Phosphoric acid

    Yekutiel, M., Lane, J. R., Gupta, P. & Kjærgaard, Henrik Grum, 2010, In: Journal of Physical Chemistry A. 114, p. 7544-7552

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

  7. Published

    Calculated two-photon electronic transitions in sulfuric acid and its atmospheric relevance

    Mogensen, D., Mikkelsen, Kurt Valentin & Kjærgaard, Henrik Grum, 2010, In: Chemical Physics Letters. 498, p. 18-21

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

  8. Published

    Computational Vibrational and Electronic Spectroscopy of the Water Nitric Oxide Complex

    Salmi, T., Runeberg, N., Halonen, L., Lane, J. R. & Kjærgaard, Henrik Grum, 2010, In: Journal of Physical Chemistry A. 114, p. 4835-4842

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

  9. Published

    Molecular dynamic simulations of OH-stretching overtone induced photodissociation of fluorosulfonic and chlorosulfonic acid

    Gupta, P., Lane, J. R. & Kjærgaard, Henrik Grum, 2010, In: Physical Chemistry Chemical Physics. 12, p. 8277-8284

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

  10. Published

    Nitrate radical addition-elimination reactions of atmospherically relevant sulfur-containing molecules

    Kurten, T., Lane, J. R., Jørgensen, Solvejg & Kjærgaard, Henrik Grum, 2010, In: Physical Chemistry Chemical Physics. 12, p. 12833 12839 p.

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

  11. Published

    Overtone Spectra of 2-mercaptoethanol and 1,2-ethanedithiol

    Miller, B. J., Yekutiel, M., Sodergren, A. H., Howard, D. L., Dunn, M. E., Vaida, V. & Kjærgaard, Henrik Grum, 2010, In: Journal of Physical Chemistry A. 114, p. 12692-12700

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

  12. Published

    Response to Comment on “Unexpected epoxide formation in the gas-phase photooxidation of isoprene”

    Paulot, F., Crounse, J. D., Kjærgaard, Henrik Grum, Kürten, A., St. Clair, J. M., Seinfeld, J. H. & Wennberg, P. O., 2010, In: Science. 327, p. 644c

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

  13. Published

    XH-stretching overtone transitions calculated using explicitly correlated coupled cluster methods

    Lane, J. R. & Kjærgaard, Henrik Grum, 2010, In: Journal of Chemical Physics. 132

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

  14. Published

    Effect of Hydration on the Hydrogen Abstraction Reaction by HO in DMS and its Oxidation Products

    Jørgensen, Solvejg & Kjærgaard, Henrik Grum, 15 Apr 2010, In: Journal of Physical Chemistry A. 114, p. 4857 4865 p.

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

  15. 2011
  16. Published

    A computational study of the oxidation of SO2 to SO3 by gas -phase organic oxidants

    Kurten, T., Lane, J. R., Jørgensen, Solvejg & Kjærgaard, Henrik Grum, 2011, In: Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory. 115, p. 8669-8681

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

  17. Published

    Defining the hydrogen bond: An account (IUPAC Technical Report)

    Arunan, E., Desiraju, G. R., Klein, R. A., Sadej, J., Scheiner, S., Alkorta, I., Clary, D. C., Crabtree, R. H., Dannenberg, J. J., Hobza, P., Kjærgaard, Henrik Grum, Legon, A. C., Mennucci, B. & Nesbitt, D. J., 2011, In: Pure and Applied Chemistry. 83, p. 1619–1636

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

  18. Published

    Definition of the hydrogen bond (IUPAC Recommendations 2011)

    Arunan, E., Desiraju, G. R., Klein, R. A., Sadlej, J., Scheiner, S., Alkorta, I., Clary, D. C., Crabtree, R. H., Dannenberg, J. J., Hobza, P., Kjærgaard, Henrik Grum, Legon, A. C., Mennucci, B. & Nesbitt, D. J., 2011, In: Pure and Applied Chemistry. 83, p. 1637–1641

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

  19. Published

    Fourier Transform Infrared Spectroscopy and Theoretical Study of Dimethylamine Dimer in the Gas Phase

    Du, L. & Kjærgaard, Henrik Grum, 2011, In: Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory. 115, p. 12097-12104

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

  20. Published

    Intramolecular OH...Pi interactions in alkenols and alkynols

    Miller, B. J., Lane, J. R. & Kjærgaard, Henrik Grum, 2011, In: Physical Chemistry Chemical Physics. 13, p. 14183–14193

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

  21. Published

    Peroxy radical isomerization in the oxidation of isoprene

    Crouse, J. D., Paulot, F., Kjærgaard, Henrik Grum & Wennberg, P. O., 2011, In: Physical chemistry chemical physics : PCCP. 13, p. 13607-13613 7 p.

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

  22. Published

    Ultraviolet absorption cross sections of carbonyl sulfide isotopologues OC32S, OC33S, OC34S and O13C: isotopic fractionation in photolysis and atmospheric implications

    Hattori, S., Danielache, S. O., Johnson, Matthew Stanley, Schmidt, J. A., Kjærgaard, Henrik Grum, Toyoda, S., Ueno, Y. & Yoshida, N., 2011, In: Atmospheric Chemistry and Physics. 11, p. 10293-10303 11 p.

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

  23. Published

    Widening of the hydrogen bonded OH-streching bands due to the wagging and OO-stretching modes in H2O.H2O

    Garden, A. L., Halonen, L. & Kjærgaard, Henrik Grum, 2011, In: Chemical Physics Letters. 513, p. 167-172

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

  24. 2012
  25. Published

    Absolute intensities of NH-stretching transitions in dimethylamine and pyrrole

    Miller, B. J., Du, L., Steel, T. J., Paul, A. J., Sodergren, A. H., Lane, J. R., Henry, B. R. & Kjærgaard, Henrik Grum, 2012, In: Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory. 116, 1, p. 290-296 7 p.

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

  26. Published

    Atmospheric fate of methacrolein: 2. Formation of lactone and implications for organic aerosol production

    Kjærgaard, Henrik Grum, Knap, H. C., Ørnsø, K. B., Jørgensen, Solvejg, Crounse, J. D., Paulot, F. & Wennberg, P. O., 2012, In: Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory. 116, 24, p. 5763-5768 6 p.

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

  27. Published

    Atmospheric fate of methacrolein: 1. Peroxy radical isomerization following addition of OH and O2

    Crounse, J. D., Knap, H. C., Ørnsø, K. B., Jørgensen, Solvejg, Paulot, F., Kjærgaard, Henrik Grum & Wennberg, P. O., 2012, In: Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory. 116, 24, p. 5756-5762 7 p.

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

  28. Published

    Design aspects of bright red emissive silver nanoclusters/DNA probes for microRNA detection

    Shah, P., Rørvig-Lund, A., Chaabane, S. B., Thulstrup, Peter Waaben, Kjærgaard, Henrik Grum, Fron, E., Hofkens, J., Yang, S. W. & Vosch, Tom, 2012, In: A C S Nano. 6, 10, p. 8803–8814 12 p.

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

  29. Published

    Identification of the dimethylamine-trimethylamine complex in the gas phase

    Du, L., Lane, J. R. & Kjærgaard, Henrik Grum, 2012, In: Journal of Chemical Physics. 136, 18, 8 p., 184305.

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

  30. Published

    On the possible catalysis by single water molecules of gas-phase hydrogen abstraction reactions by OH radicals

    Thomsen, D. L., Kurten, T., Jørgensen, Solvejg, Wallington, T. J., Baggesen, S. B., Aalling, C. & Kjærgaard, Henrik Grum, 2012, In: Physical Chemistry Chemical Physics. 14, 37, p. 12992-12999 8 p.

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

  31. Published

    Peroxy radical chemistry and OH radical production during the NO3-initiated oxidation of isoprene

    Kwan, A. J., Chan, A. W. H., Ng, N. L., Kjærgaard, Henrik Grum, Seinfeld, J. H. & Wennberg, P. O., 2012, In: Atmospheric Chemistry and Physics. 12, 16, p. 7499-7515 17 p.

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

  32. 2013
  33. Published

    Are bond critical points really critical for hydrogen bonding?

    Lane, J. R., Contreras-García, J., Piquemal, J., Miller, B. J. & Kjærgaard, Henrik Grum, 2013, In: Journal of Chemical Theory and Computation. 9, 8, p. 3263-3266 4 p.

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

  34. Published

    Autoxidation of organic compounds in the atmosphere

    Crounse, J. D., Nielsen, L. B., Jørgensen, Solvejg, Kjærgaard, Henrik Grum & Wennberg, P. O., 2013, In: Journal of Physical Chemistry Letters. 4, 20, p. 3513-3520 8 p.

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

  35. Published

    Criegee intermediates react with ozone

    Kjærgaard, Henrik Grum, Kurten, T., Nielsen, L. B., Jørgensen, Solvejg & Wennberg, P. O., 2013, In: Journal of Physical Chemistry Letters. 4, 15, p. 2525-2529 5 p.

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

  36. Published

    Fayum mummy portraits investigated by NIR-FT- Raman microscopy

    Reeler, N. E. A., Nielsen, O. F., Spaabæk, L., Jørgensen, M. & Kjærgaard, Henrik Grum, 2013, In: Asian Chemistry Letters. 17, 1-2, p. 1-12 12 p.

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

  37. Published

    Fundamental and overtone vibrational spectroscopy, enthalpy of hydrogen bond formation and equilibrium constant determination of the methanol-dimethylamine complex

    Du, L., Mackeprang, K. & Kjærgaard, Henrik Grum, 2013, In: Physical Chemistry Chemical Physics. 15, 25, p. 10194-10206 13 p.

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

  38. Published

    Intramolecular interactions in 2-aminoethanol and 3-aminopropanol

    Thomsen, D. L., Axson, J. L., Schrøder, S. D., Lane, J. R., Vaida, V. & Kjærgaard, Henrik Grum, 2013, In: Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory. 117, 40, p. 10260-10273 14 p.

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

  39. Published

    Methyl chavicol reactions with ozone, OH and NO3 radicals: rate constants and gas-phase products

    Gai, Y., Wang, W., Ge, M., Kjærgaard, Henrik Grum, Jørgensen, Solvejg & Du, L., 2013, In: Atmospheric Environment. 77, p. 696-702 7 p.

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

  40. Published

    Osmotic coefficients

    Nielsen, O. F., Bilde, M. & Kjærgaard, Henrik Grum, 2013. 1 p.

    Research output: Contribution to conference › Poster › Research

  41. Published

    Osmotic coefficients

    Nielsen, O. F., Bilde, M. & Kjærgaard, Henrik Grum, 2013. 1 p.

    Research output: Contribution to conference › Conference abstract for conference › Research

  42. Published

    Raman af hvide pigmenter

    Reeler, N. E. A., Nielsen, O. F., Sauer, Stephan P. A., Kjærgaard, Henrik Grum, Borring, N., Filtenborg, T., Vila, A. & Wadum, J., 2013, In: Dansk Kemi. 94, 12, p. 30-34 4 p.

    Research output: Contribution to journal › Journal article › Research

  43. Published

    The gas-phase reaction of methane sulfonic acid with the hydroxyl radical without and with water vapor

    Jørgensen, Solvejg, Jensen, C., Kjærgaard, Henrik Grum & Anglada, J. M., 2013, In: Physical Chemistry Chemical Physics. 15, 14, p. 5140-5150 11 p.

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

  44. Published

    Ultrathin reduced graphene oxide films as transparent top-contacts for light switchable solid-state molecular junctions

    Li, T., Jevric, M., Hauptmann, J. R., Hviid, R., Wei, Z., Wang, R., Reeler, N. E. A., Thyrhaug, E., Petersen, S. V., Meyer, J. A. S., Bovet, N. E., Vosch, T. A. J., Nygård, J., Qiu, X., Hu, W., Liu, Y., Solomon, G. C., Kjærgaard, H. G., Bjørnholm, T., Nielsen, M. B. & 2 others, Laursen, Bo Wegge & Nørgaard, K., 2013, In: Advanced Materials. 25, 30, p. 4164-4170 7 p.

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

  45. Published

    Weak intramolecular OH---Π hydrogen bonding in methallyl- and allyl-carbinol

    Mackeprang, K., Schrøder, S. D. & Kjærgaard, Henrik Grum, 2013, In: Chemical Physics Letters. 582, p. 31-37 7 p.

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

  46. 2014
  47. Published

    A large source of low-volatility secondary organic aerosol

    Ehn, M., Thornton, J. A., Kleist, E., Sipilä, M., Junninen, H., Pullinen, I., Springer, M., Rubach, F., Tillmann, R., Lee, B., Lopez-Hilfiker, F., Andres, S., Acir, I. H., Rissanen, M., Jokinen, T., Schobesberger, S., Kangasluoma, J., Kontkanen, J., Nieminen, T., Kurtén, T. & 13 others, Nielsen, L. B., Jørgensen, Solvejg, Kjærgaard, Henrik Grum, Canagaratna, M., Maso, M. D., Berndt, T., Petäjä, T., Wahner, A., Kerminen, V. M., Kulmala, M., Worsnop, D. R., Wildt, J. & Mentel, T. F., 2014, In: Nature. 506, 7489, p. 476-479 4 p.

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

  48. Published

    Benchmarking ab initio binding energies of hydrogen-bonded molecular clusters based on FTIR spectroscopy

    Bork, N. C., Du, L., Reiman, H., Kurtén, T. & Kjærgaard, Henrik Grum, 2014, In: Journal of Physical Chemistry Part B: Condensed Matter, Materials, Surfaces, Interfaces & Biophysical. 118, 28, p. 5316-5322 7 p.

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

  49. Published

    Identification and characterization of the HCl-DMS gas phase molecular complex via infrared spectroscopy and electronic structure calculations

    Bork, N. C., Du, L. & Kjærgaard, Henrik Grum, 2014, In: Journal of Physical Chemistry Part B: Condensed Matter, Materials, Surfaces, Interfaces & Biophysical. 118, 8, p. 1384-1389 6 p.

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

  50. Published

    Positively charged phosphorus as a hydrogen bond acceptor

    Hansen, A. S., Du, L. & Kjærgaard, Henrik Grum, 2014, In: Journal of Physical Chemistry Letters. 5, 23, p. 4225-4231 7 p.

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

  51. Published

    Resolving the anomalous infrared spectrum of the MeCN-HCl molecular cluster using ab Initio molecular dynamics

    Bork, N. C., Loukonen, V., Kjærgaard, Henrik Grum & Vehkamäki, H., 2014, In: Physical Chemistry Chemical Physics. 16, 45, p. 24685-24690 6 p.

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

  52. Published

    Similar strength of the NH⋯O and NH⋯S hydrogen bonds in binary complexes

    Andersen, C. L., Jensen, C. S., Mackeprang, K., Du, L., Jørgensen, Solvejg & Kjærgaard, Henrik Grum, 2014, In: Journal of Physical Chemistry A. 118, 46, p. 11074-11082 9 p.

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

  53. Published

    The effect of fluorine substitution in alcohol-amine complexes

    Hansen, A. S., Du, L. & Kjærgaard, Henrik Grum, 2014, In: Physical chemistry chemical physics : PCCP. 16, 41, p. 22882-22891 10 p.

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

  54. Published

    The effect of large amplitude motions on the transition frequency redshift in hydrogen bonded complexes: a physical picture

    Mackeprang, K., Kjærgaard, Henrik Grum, Salmi, T., Hänninen, V. & Halonen, L., 2014, In: Journal of Chemical Physics. 140, 9 p., 184309.

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

  55. Published

    The formation of highly oxidized multifunctional products in the ozonolysis of cyclohexene

    Rissanen, M. P., Kurtén, T., Sipilä, M., Thornton, J. A., Kangasluoma, J., Sarnela, N., Junninen, H., Jørgensen, Solvejg, Schallhart, S., Kajos, M. K., Taipale, R., Springer, M., Mentel, T. F., Ruuskanen, T., Petäjä, T., Worsnop, D. R., Kjærgaard, Henrik Grum & Ehn, M., 2014, In: Journal of the American Chemical Society. 136, 44, p. 15596-15606 11 p.

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

  56. Published

    Theoretical study, and infrared and Raman spectra of copper(II) chelated complex with dibenzoylmethane

    Nekoei, A., Vakili, M., Hakimi-Tabar, M., Tayyari, S. F., Afzali, R. & Kjærgaard, Henrik Grum, 2014, In: Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy. 128, p. 272-279 8 p.

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

  57. 2015
  58. 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

  59. 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

  60. 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

  61. 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

  62. 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

  63. 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

  64. 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

  65. 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

  66. 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

  67. Published

    Intramolecular hydrogen bonding in methyl lactate

    Schrøder, S. D., Wallberg, J. H., Kroll, J. A., Maroun, Z., Vaida, V. & Kjærgaard, Henrik Grum, 2015, In: Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory. 119, 37, p. 9692-9702 11 p.

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

  68. Published

    Mechanism of the hydroxyl radical oxidation of methacryloyl peroxynitrate (MPAN) and its pathway toward secondary organic aerosol formation in the atmosphere

    Nguyen, T. B., Bates, K. H., Crounse, J. D., Schwantes, R. H., Zhang, X., Kjærgaard, Henrik Grum, Surratt, J. D., Lin, P., Laskin, A., Seinfeld, J. H. & Wennberg, P. O., 2015, In: Physical Chemistry Chemical Physics. 17, 27, p. 17914-17926 13 p.

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

  69. Published

    Photoabsorption cross-section measurements of 32S, 33S, 34S, and 36S sulfur dioxide from 190 to 220 nm

    Endo, Y., Danielache, S. O., Ueno, Y., Hattori, S., Johnson, Matthew Stanley, Yoshida, N. & Kjærgaard, Henrik Grum, 2015, In: Journal of Geophysical Research: Biogeosciences. 120, 6, p. 2546-2557 12 p.

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

  70. Published

    The effect of large amplitude motions on the vibrational intensities in hydrogen bonded complexes

    Mackeprang, K., Hänninen, V., Halonen, L. & Kjærgaard, Henrik Grum, 2015, In: Journal of Chemical Physics. 142, 10 p., 094304.

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

  71. Published

    Theoretical investigation of the hydrogen shift reactions in peroxy radicals derived from the atmospheric decomposition of 3-methyl-3-buten-1-ol (MBO331)

    Knap, H. C., Jørgensen, Solvejg & Kjærgaard, Henrik Grum, 2015, In: Chemical Physics Letters. 619, p. 236-240 5 p.

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

  72. Published

    Towards solar energy storage in the photochromic dihydroazulene-vinylheptafulvene system

    Cacciarini, Martina, Skov, A. B., Jevric, M., Hansen, A. S., Elm, J., Kjærgaard, Henrik Grum, Mikkelsen, Kurt Valentin & Nielsen, Mogens Brøndsted, 2015, In: Chemistry: A European Journal. 21, 20, p. 7454-7461 8 p.

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

  73. Published

    Unusual low-energy near-infrared bands for ferrocenyl-naphthalimide donor-acceptor dyads with aromatic spacer groups: prediction by time-dependent DFT and observation by OTTLE spectroscopy

    Tagg, T., Kjærgaard, Henrik Grum, Lane, J. R., McAdam, C. J., Robinson, B. H. & Simpson, J., 2015, In: Organometallics. 34, 11, p. 2662-2666 5 p.

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

  74. 2016
  75. 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

  76. 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

  77. 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

  78. 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

  79. 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

  80. 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

  81. 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

  82. 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

  83. 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

  84. 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

  85. 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

  86. 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

  87. 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

  88. 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

  89. 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

  90. 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

  91. 2017
  92. 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

  93. 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

  94. 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

  95. 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

  96. 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

  97. 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

  98. 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

  99. 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

  100. 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

  101. 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

  102. 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

  103. 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

  104. 2018
  105. 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

  106. 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

  107. 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

  108. 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

  109. 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

  110. 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

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