Henrik Grum Kjærgaard

2016

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

Hyttinen, N., Knap, H. C., Rissanen, M. P., Jørgensen, S., Kjærgaard, H. G. & Kurtén, T., 26 May 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

12 Citations (Scopus)

2015

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

Praske, E., Crounse, J. D., Bates, K. H., Kurtén, T., Kjærgaard, H. G. & Wennberg, P. O., 14 May 2015, In: Journal of Physical Chemistry A. 119, 19, p. 4562-4572 11 p.

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

47 Citations (Scopus)

Chemical properties of HULIS from three different environments

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

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

23 Citations (Scopus)

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, M. B., Kjærgaard, H. G. & Mikkelsen, K. V., 5 Feb 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

39 Citations (Scopus)

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, S., Ehn, M. & Kjærgaard, H. G., 3 Nov 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

59 Citations (Scopus)

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, H. G., 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

68 Citations (Scopus)

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

Møller, K. H., Hansen, A. S. & Kjærgaard, H. G., 9 Oct 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

42 Citations (Scopus)

Infrared and near-infrared spectroscopy of acetylacetone and hexafluoroacetylacetone

Howard, D. L., Kjærgaard, H. G., Huang, J. & Meuwly, M., 23 Jul 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

29 Citations (Scopus)

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, H. G., Kadziola, A., Rapta, P., Hammerich, O. & Nielsen, M. B., 2 Jun 2015, In: Beilstein Journal of Organic Chemistry. 11, p. 930-948 19 p.

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

7 Citations (Scopus)

1208 Downloads (Pure)

Intramolecular hydrogen bonding in methyl lactate

Schrøder, S. D., Wallberg, J. H., Kroll, J. A., Maroun, Z., Vaida, V. & Kjærgaard, H. G., 21 Aug 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

28 Citations (Scopus)

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, H. G., Surratt, J. D., Lin, P., Laskin, A., Seinfeld, J. H. & Wennberg, P. O., 21 Jul 2015, In: Physical Chemistry Chemical Physics. 17, 27, p. 17914-17926 13 p.

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

69 Citations (Scopus)

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, M. S., Yoshida, N. & Kjærgaard, H. G., 2015, In: Journal of Geophysical Research: Earth Surface. 120, 6, p. 2546-2557 12 p.

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

30 Citations (Scopus)

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

Mackeprang, K., Hänninen, V., Halonen, L. & Kjærgaard, H. G., 7 Mar 2015, In: Journal of Chemical Physics. 142, 10 p., 094304.

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

29 Citations (Scopus)

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, S. & Kjærgaard, H. G., 2015, In: Chemical Physics Letters. 619, p. 236-240 5 p.

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

16 Citations (Scopus)

Towards solar energy storage in the photochromic dihydroazulene-vinylheptafulvene system

Cacciarini, M., Skov, A. B., Jevric, M., Hansen, A. S., Elm, J., Kjærgaard, H. G., Mikkelsen, K. V. & Nielsen, M. B., 11 May 2015, In: Chemistry: A European Journal. 21, 20, p. 7454-7461 8 p.

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

51 Citations (Scopus)

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, H. G., 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

10 Citations (Scopus)

2014

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 othersNielsen, L. B., Jørgensen, S., Kjærgaard, H. G., 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 › peer-review

862 Citations (Scopus)

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

Bork, N. C., Du, L., Reiman, H., Kurtén, T. & Kjærgaard, H. G., 17 Jul 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

46 Citations (Scopus)

Controlling two-step multimode switching of Dihydroazulene photoswitches

Petersen, A. U., Broman, S. L., Olsen, S. T., Hansen, A. S., Du, L., Kadziola, A., Hansen, T., Kjærgaard, H. G., Mikkelsen, K. V. & Nielsen, M. B., 7 Oct 2014, In: Chemistry: A European Journal. 21, 10, p. 3968-3977 10 p.

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

24 Citations (Scopus)

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

Bork, N. C., Du, L. & Kjærgaard, H. G., 27 Feb 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

46 Citations (Scopus)

Positively charged phosphorus as a hydrogen bond acceptor

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

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

73 Citations (Scopus)

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

Bork, N. C., Loukonen, V., Kjærgaard, H. G. & Vehkamäki, H., 22 Oct 2014, In: Physical Chemistry Chemical Physics. 16, 45, p. 24685-24690 6 p.

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

5 Citations (Scopus)

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, S. & Kjærgaard, H. G., 2014, In: Journal of Physical Chemistry A. 118, 46, p. 11074-11082 9 p.

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

35 Citations (Scopus)

The effect of fluorine substitution in alcohol-amine complexes

Hansen, A. S., Du, L. & Kjærgaard, H. G., 1 Oct 2014, In: Physical chemistry chemical physics : PCCP. 16, 41, p. 22882-22891 10 p.

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

53 Citations (Scopus)

1408 Downloads (Pure)

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

Mackeprang, K., Kjærgaard, H. G., Salmi, T., Hänninen, V. & Halonen, L., 7 May 2014, In: Journal of Chemical Physics. 140, 9 p., 184309.

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

35 Citations (Scopus)

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, S., Schallhart, S., Kajos, M. K., Taipale, R., Springer, M., Mentel, T. F., Ruuskanen, T., Petäjä, T., Worsnop, D. R., Kjærgaard, H. G. & 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

156 Citations (Scopus)

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

Nekoei, A-R., Vakili, M., Hakimi-Tabar, M., Tayyari, S. F., Afzali, R. & Kjærgaard, H. G., 15 Jul 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

14 Citations (Scopus)

2013

Are bond critical points really critical for hydrogen bonding?

Lane, J. R., Contreras-García, J., Piquemal, J-P., Miller, B. J. & Kjærgaard, H. G., 13 Aug 2013, In: Journal of Chemical Theory and Computation. 9, 8, p. 3263-3266 4 p.

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

302 Citations (Scopus)

Autoxidation of organic compounds in the atmosphere

Crounse, J. D., Nielsen, L. B., Jørgensen, S., Kjærgaard, H. G. & Wennberg, P. O., 17 Oct 2013, In: Journal of Physical Chemistry Letters. 4, 20, p. 3513-3520 8 p.

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

281 Citations (Scopus)

Criegee intermediates react with ozone

Kjærgaard, H. G., Kurten, T., Nielsen, L. B., Jørgensen, S. & Wennberg, P. O., 1 Aug 2013, In: Journal of Physical Chemistry Letters. 4, 15, p. 2525-2529 5 p.

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

45 Citations (Scopus)

Fayum mummy portraits investigated by NIR-FT- Raman microscopy

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

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

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

Du, L., Mackeprang, K. & Kjærgaard, H. G., 7 Jul 2013, In: Physical Chemistry Chemical Physics. 15, 25, p. 10194-10206 13 p.

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

60 Citations (Scopus)

Intramolecular interactions in 2-aminoethanol and 3-aminopropanol

Thomsen, D. L., Axson, J. L., Schrøder, S. D., Lane, J. R., Vaida, V. & Kjærgaard, H. G., 10 Oct 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

33 Citations (Scopus)

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

Gai, Y., Wang, W., Ge, M., Kjærgaard, H. G., Jørgensen, S. & Du, L., Oct 2013, In: Atmospheric Environment. 77, p. 696-702 7 p.

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

13 Citations (Scopus)

Osmotic coefficients

Nielsen, O. F., Bilde, M. & Kjærgaard, H. G., 2013. 1 p.

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

9 Downloads (Pure)

Osmotic coefficients

Nielsen, O. F., Bilde, M. & Kjærgaard, H. G., 2013. 1 p.

Research output: Contribution to conference › Poster › Research

40 Downloads (Pure)

Raman af hvide pigmenter

Reeler, N. E. A., Nielsen, O. F., Sauer, S. P. A., Kjærgaard, H. G., 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

5 Downloads (Pure)

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

Jørgensen, S., Jensen, C., Kjærgaard, H. G. & Anglada, J. M., 14 Apr 2013, In: Physical Chemistry Chemical Physics. 15, 14, p. 5140-5150 11 p.

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

20 Citations (Scopus)

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 othersLaursen, B. W. & Nørgaard, K., 14 Aug 2013, In: Advanced Materials. 25, 30, p. 4164-4170 7 p.

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

51 Citations (Scopus)

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

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

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

10 Citations (Scopus)

2012

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, H. G., 12 Jan 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

40 Citations (Scopus)

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

Crounse, J. D., Knap, H. C., Ørnsø, K. B., Jørgensen, S., Paulot, F., Kjærgaard, H. G. & Wennberg, P. O., 21 Jun 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

112 Citations (Scopus)

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

Kjærgaard, H. G., Knap, H. C., Ørnsø, K. B., Jørgensen, S., Crounse, J. D., Paulot, F. & Wennberg, P. O., 21 Jun 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

42 Citations (Scopus)

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

Shah, P., Rørvig-Lund, A., Chaabane, S. B., Thulstrup, P. W., Kjaergaard, H. G., Fron, E., Hofkens, J., Yang, S. W. & Vosch, T. A. J., 23 Oct 2012, In: A C S Nano. 6, 10, p. 8803–8814 12 p.

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

149 Citations (Scopus)

Identification of the dimethylamine-trimethylamine complex in the gas phase

Du, L., Lane, J. R. & Kjærgaard, H. G., 14 May 2012, In: Journal of Chemical Physics. 136, 18, 8 p., 184305.

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

55 Citations (Scopus)

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

Thomsen, D. L., Kurten, T., Jørgensen, S., Wallington, T. J., Baggesen, S. B., Aalling, C. & Kjærgaard, H. G., 5 Oct 2012, In: Physical Chemistry Chemical Physics. 14, 37, p. 12992-12999 8 p.

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

23 Citations (Scopus)

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, H. G., 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

39 Citations (Scopus)

2011

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

Kurten, T., Lane, J. R., Jørgensen, S. & Kjærgaard, H. G., 11 Aug 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

69 Citations (Scopus)

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, H. G., 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

679 Citations (Scopus)

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, H. G., 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

999 Citations (Scopus)

Henrik Grum Kjærgaard

Research output

Search results