Henrik Grum Kjærgaard

2019

Absolute fundamental and overtone OH and OD stretching intensities of alcohols

Wallberg, J. & Kjaergaard, H. G., 5 Feb 2019, In: Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy. 208, p. 315-324

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

5 Citations (Scopus)

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

Vogt, E., Sage, D. S. & Kjaergaard, H. G., 2019, In: Molecular Physics. 117, 13, p. 1629-1639

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

4 Citations (Scopus)

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

Frandsen, B. N., Skov, A. B., Cacciarini, M., Nielsen, M. B. & Kjærgaard, H. G., 15 Apr 2019, In: Chemistry - An Asian Journal. 14, 8, p. 1111-1116 6 p.

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

6 Citations (Scopus)

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

Draper, D. C., Myllys, N., Hyttinen, N., Moller, K. H., Kjaergaard, H. G., Fry, J. L., Smith, J. N. & Kurten, T., 15 Aug 2019, In: ACS Earth and Space Chemistry . 3, 8, p. 1460-1470

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

10 Citations (Scopus)

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

Hansen, A. S., Vogt, E. & Kjaergaard, H. G., 2019, In: International Reviews in Physical Chemistry. 38, 1, p. 115-148

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

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., Kjaergaard, H. G. & Ehn, M., 27 Mar 2019, In: Chemical Reviews. 119, 6, p. 3472-3509

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

156 Citations (Scopus)

2 Downloads (Pure)

Intramolecular Hydrogen Shift Chemistry of Hydroperoxy-Substituted Peroxy Radicals

Praske, E., Otkjær, R. V., Crounse, J. D., Hethcox, J. C., Stoltz, B. M., Kjaergaard, H. G. & Wennberg, P. O., 17 Jan 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

17 Citations (Scopus)

Room Temperature Gibbs Energies of Hydrogen-Bonded Alcohol Dimethylselenide Complexes

Kjaersgaard, A., Lane, J. R. & Kjaergaard, H. G., 3 Oct 2019, In: Journal of Physical Chemistry A. 123, 39, p. 8427-8434

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

5 Citations (Scopus)

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

Farahani, S., Frandsen, B. N., Kjaergaard, H. G. & 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

4 Citations (Scopus)

Stereoselectivity in Atmospheric Autoxidation

Moller, K. H., Praske, E., Xu, L., Crounse, J. D., Wennberg, P. O. & Kjaergaard, H. G., 17 Oct 2019, In: Journal of Physical Chemistry Letters. 10, 20, p. 6260-6266

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

8 Citations (Scopus)

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

Moller, K. H., Bates, K. H. & Kjaergaard, H. G., 31 Jan 2019, In: Journal of Physical Chemistry A. 123, 4, p. 920-932

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

30 Citations (Scopus)

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

Xu, L., Moller, K. H., Crounse, J. D., Otkjwr, R. V., Kjaergaard, H. G. & 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

31 Citations (Scopus)

2018

Atmospheric autoxidation is increasingly important in urban and suburban North America

Praske, E., Otkjaer, R. V., Crounse, J. D., Hethcox, J. C., Stoltz, B. M., Kjaergaard, H. G. & Wennberg, P. O., 2 Jan 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

76 Citations (Scopus)

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

Andersen, M. P. S., Lengkong, J. W., Wallberg, J., Hasager, F., Vo, K., Andersen, S. T., Kjaergaard, H. G., Wallington, T. J. & Nielsen, O. J., 2018, In: Physical Chemistry Chemical Physics. 20, 45, p. 28796-28809 14 p.

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

3 Citations (Scopus)

Atmospheric Hydroxyl Radical Source: Reaction of Triplet SO₂ and Water

Kroll, J. A., Frandsen, B. N., Kjærgaard, H. G. & 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

14 Citations (Scopus)

Calculated Hydrogen Shift Rate Constants in Substituted Alkyl Peroxy Radicals

Otkjær, R. V., Jakobsen, H. H., Tram, C. M. & Kjaergaard, H. G., 1 Nov 2018, In: Journal of Physical Chemistry A. 122, 43, p. 8665-8673 8 p.

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

28 Citations (Scopus)

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

Hyttinen, N., Otkjær, R. V., Iyer, S., Kjaergaard, H. G., 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

25 Citations (Scopus)

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, K. H., Rissanen, M. P., Kjaergaard, H. G. & Kurtén, T., 13 Dec 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

4 Citations (Scopus)

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

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

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

2 Citations (Scopus)

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

Møller, K. H., Kjærsgaard, A., Reinholdt, A. S., Du, L. & Kjærgaard, H. G., 19 Apr 2018, In: Journal of Physical Chemistry A. 122, 15, p. 3899-3908 10 p.

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

6 Citations (Scopus)

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, K. H., Kjærgaard, H. G. & Wennberg, P. O., 2 Aug 2018, In: Journal of Physical Chemistry A. 122, 30, p. 6292-6302 11 p.

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

13 Citations (Scopus)

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, H. G. & Carravetta, V., 1 Feb 2018, In: Journal of Physical Chemistry Letters. 9, 3, p. 521-526 6 p.

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

11 Citations (Scopus)

Reactivity of Electronically Excited SO₂ with Alkanes

Kroll, J. A., Frandsen, B. N., Rapf, R. J., Kjaergaard, H. G. & Vaida, V., 4 Oct 2018, In: Journal of Physical Chemistry A. 122, 39, p. 7782-7789 8 p.

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

2 Citations (Scopus)

2017

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

Kurten, T., Møller, K. H., Nguyen, T. B., Schwantes, R. H., Misztal, P. K., Su, L., Wennberg, P. O., Fry, J. L. & Kjærgaard, H. G., 6 Jul 2017, In: Journal of Physical Chemistry Letters. 8, 13, p. 2826-2834 9 p.

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

20 Citations (Scopus)

Dimethyl Sulfoxide Complexes Detected at Ambient Conditions

Hansen, A. S. & Kjærgaard, H. G., 17 Aug 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

4 Citations (Scopus)

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

D'Ambro, E. L., Møller, K. H., Lopez-Hilfiker, F. D., Schobesberger, S., Liu, J., Shilling, J. E., Lee, B. H., Kjærgaard, H. G. & 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

34 Citations (Scopus)

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

Lane, J. R., Hansen, A. S., Mackeprang, K. & Kjærgaard, H. G., 11 May 2017, In: J. Phys. Chem. A. 121, 18 , p. 3452-3460 9 p.

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

20 Citations (Scopus)

Lagring af solenergi i molekylære batterier

Olsen, S. T., Nielsen, M. B., Kjærgaard, H. G. & Mikkelsen, K. V., 2017, In: Dansk Kemi. 98, 10, p. 16-19 4 p.

Research output: Contribution to journal › Journal article › Communication

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, H. G., Mikkelsen, K. V. & Nielsen, M. B., 6 Oct 2017, In: The Journal of Organic Chemistry. 82, 19, p. 10398-10407 10 p.

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

18 Citations (Scopus)

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

Møller, K. H., Tram, C. M. & Kjærgaard, H. G., 2017, In: Journal of Physical Chemistry A. 121, 15, p. 2951-2959 9 p.

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

15 Citations (Scopus)

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, H. G., 1 Jan 2017, In: Chemical Physics Letters. 667, p. 146-153 8 p.

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

26 Citations (Scopus)

The weak fundamental NH-stretching transition in amines

Schrøder, S. D., Hansen, A. S., Wallberg, J. H., Nielsen, A. R., Du, L. & Kjærgaard, H. G., 15 Feb 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

7 Citations (Scopus)

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, H. G., Mikkelsen, K. V. & Nielsen, M. B., 1 May 2017, In: ChemPhotoChem. 1, 5, p. 206-212 7 p.

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

15 Citations (Scopus)

Ultraviolet Spectroscopy of the Gas Phase Hydration of Methylglyoxal

Kroll, J. A., Hansen, A. S., Møller, K. H., Axson, J. L., Kjærgaard, H. G. & Vaida, V., 17 Aug 2017, In: ACS Earth and Space Chemistry . 1, 6, p. 345-352 8 p.

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

14 Citations (Scopus)

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

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

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

14 Citations (Scopus)

2016

Accurate thermodynamic properties of gas phase hydrogen bonded complexes

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

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

15 Citations (Scopus)

48 Downloads (Pure)

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, K. V., Nielsen, M. B. & Kjærgaard, H. G., 15 May 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

3 Citations (Scopus)

Competition between chloride and sulphate during the reformation of calcined hydrotalcite

Eiby, S. H. J., Tobler, D. J., Nedel, S., Bischoff, A., Christiansen, B. C., Hansen, A. S., Kjærgaard, H. G. & Stipp, S. L. S., 1 Nov 2016, In: Applied Clay Science. 132-133, p. 650-659 10 p.

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

13 Citations (Scopus)

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

Møller, K. H., Otkjær, R. V., Hyttinen, N., Kurten, T. & Kjærgaard, H. G., 29 Dec 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

45 Citations (Scopus)

73 Downloads (Pure)

Hydroxyl radical-induced formation of highly oxidized organic compounds

Berndt, T., Richters, S., Jokinen, T., Hyttinen, N., Kurtén, T., Otkjær, R. V., Kjærgaard, H. G., Stratmann, F., Herrmann, H., Sipilä, M., Kulmala, M. & Ehn, M., 2 Dec 2016, In: Nature Communications. 7, 8 p., 13677.

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

96 Citations (Scopus)

60 Downloads (Pure)

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

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

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

26 Citations (Scopus)

Infrared spectroscopic probing of dimethylamine clusters in an Ar matrix

Li, S., Kjærgaard, H. G. & Du, L., 1 Feb 2016, In: Journal of Environmental Sciences. 40, p. 51-59 9 p.

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

14 Citations (Scopus)

Intramolecular hydrogen bonding in substituted aminoalcohols

Lane, J. R., Schrøder, S. D., Saunders, G. C. & Kjærgaard, H. G., 18 Aug 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

31 Citations (Scopus)

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, S., Kjærgaard, H. G., Keutsch, F. N. & Wennberg, P. O., 10 Mar 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

70 Citations (Scopus)

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, T. J., Morsing, T. J., Du, L., Kjærgaard, H. G., Hammerich, O., Diederich, F. & Nielsen, M. B., 2016, In: Organic & Biomolecular Chemistry. 14, 2, p. 425-429 5 p.

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

7 Citations (Scopus)

Production and fate of C₄ dihydroxycarbonyl compounds from isoprene oxidation

Bates, K. H., Nguyen, T. B., Teng, A. P., Crounse, J. D., Kjærgaard, H. G., Stoltz, B. M., Seinfeld, J. H. & Wennberg, P. O., 21 Jan 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

25 Citations (Scopus)

Rapid hydrogen shift scrambling in hydroperoxy-substituted organic peroxy radicals

Jørgensen, S., Knap, H. C., Otkjær, R. V., Jensen, A. M., Kjeldsen, M. L. H., Wennberg, P. O. & Kjærgaard, H. G., 21 Jan 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

39 Citations (Scopus)

Solar thermal energy storage in a photochromic macrocycle

Vlasceanu, A., Broman, S. L., Hansen, A. S., Skov, A. B., Cacciarini, M., Kadziola, A., Kjærgaard, H. G., Mikkelsen, K. V. & Nielsen, M. B., 25 Jul 2016, In: Chemistry: A European Journal. 22, 31, p. 10796-10800 5 p.

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

25 Citations (Scopus)

Spectroscopy and dynamics of double proton transfer in formic acid dimer

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

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

30 Citations (Scopus)

53 Downloads (Pure)

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, M. B., Kjærgaard, H. G. & Mikkelsen, K. V., 2016, In: Journal of Physical Chemistry A. 120, 49, p. 9782-9793 12 p.

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

21 Citations (Scopus)

Henrik Grum Kjærgaard

Research output

Search results