Kurt Valentin Mikkelsen

Kurt Valentin Mikkelsen

Professor

Member of:

    ORCID: 0000-0003-4090-7697

    Publication year:
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    101 - 200 out of 304Page size: 100
    1. 2005
    2. Published

      Coupled cluster calculation of the n → π electronic transition of acetone in aqueous solution

      Aidas, K., Kongsted, J., Osted, A. I., Mikkelsen, Kurt Valentin & Christiansen, O., 2005, In: Journal of Physical Chemistry A. 109, p. 8001-8010

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

    3. Published

      Coupled cluster calculations of the optical rotation of S-propylene oxide in gas phase and solution

      Kongsted, J., Pedersen, T. B., Strange, M., Osted, A. I., Hansen, A. E., Mikkelsen, Kurt Valentin, Pawlowski, F., Jørgensen, P. & Hättig, C., 2005, In: Chemical Physics Letters. 401, p. 385-392

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

    4. Published

      Frequency-dependent polarizabilities of amino acids as calculated by an electrostatic interaction model.

      Hansen, Thorsten, Jensen, L., Åstrand, P. O. & Mikkelsen, Kurt Valentin, 2005, In: Journal of Chemical Theory and Computation. 1, p. 626-633

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

    5. Published

      Refractive index of liquid water in different solvent models

      Sylvester-Hvid, K. O., Mikkelsen, Kurt Valentin, Nymand, T. M. & Åstrand, P., 2005, In: Journal of Physical Chemistry A. 109, p. 905-914

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

    6. Published

      Two-photon photosensitized production of singlet oxygen in water

      Frederiksen, P. K., McIlroy, S. P., Nielsen, C. B., Nikolajsen, L., Skovsen, E., Jørgensen, M., Mikkelsen, Kurt Valentin & Ogilby, P. R., 2005, In: Journal of the American Chemical Society. 127, p. 255-269

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

    7. Published

      Two-photon photosensitized production of singlet oxygen: Sensitizers with phenylene-ethynylene-based chromophores

      McIlroy, S. P., Cló, E., Nicolajsen, L., Frederiksen, P. K., Nielsen, C. B., Mikkelsen, Kurt Valentin, Gothelf, K. V. & Ogilby, P. R., 2005, In: Journal of Organic Chemistry. 70, p. 1134-1146

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

    8. 2006
    9. Published

      Microscopic Polarization in Ropes and Films of Aligned Carbon Nanotubes

      Jensen, L., Esbensen, A. L., Åstrand, P. & Mikkelsen, Kurt Valentin, 2006, In: Journal of Computational Methods in Sciences and Engineering. 6, p. 353-364

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

    10. 2007
    11. Published

      Density functional self-consistent quantum mechanics/molecular mechanics theory for linear and nonlinear molecular properties: Applications to solvated water and formaldehyde

      Nielsen, C. B., Christiansen, O., Mikkelsen, Kurt Valentin & Kongsted, J., 2007, In: Journal of Chemical Physics. 126, 15, p. 154112

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

    12. Published

      Gauge-origin independent magnetizabilities from hybrid quantum mechanics/molecular mechanics models: Theory and applications to liquid water

      Aidas, K., Kongsted, J., Nielsen, C. B., Mikkelsen, Kurt Valentin, Christiansen, O. & Ruud, K., 2007, In: Chemical Physics Letters. 442, 4-6, p. 322-328

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

    13. Published

      Homogeneous Solvent Models for Linear and Nonlinear Optical Properties

      Mikkelsen, Kurt Valentin, 2007, In: Computing Letters. 3, p. 315-331

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

    14. Published

      Homogeneous and Heterogeneous Solvent Models for Nonlinear Optical Properties

      Mikkelsen, Kurt Valentin & Ågren, H., 2007, Continuum Solvation Models in Chemical Physics. Mennucci, B. & Cammi, R. (eds.). Chichester: Wiley, p. 282-299

      Research output: Chapter in Book/Report/Conference proceeding › Book chapter › Research

    15. Published

      Hybrid Methods for Molecular Properties

      Mikkelsen, Kurt Valentin, 2007, Continuum Solvation Models in Chemical Physics. Mennucci, B. & Cammi, R. (eds.). Chichester: Wiley, p. 538-557

      Research output: Chapter in Book/Report/Conference proceeding › Book chapter › Research

    16. Published

      Hydrogen bonding effects on infrared and Raman spectra of drug molecules

      Bondesson, L., Mikkelsen, Kurt Valentin, Luo, Y., Garberg, P. & Ågren, H., 2007, In: Spectrochimica Acta, Part A. 66, 2, p. 213-224

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

    17. Published

      Modelling Spectroscropic Properties of Large Molecular Systems. The Combined Density Functional Theory/Molecular Mechanics Approach

      Aidas, K., Mikkelsen, Kurt Valentin & Kongsted, J., 2007, In: Journal of Computational Methods in Sciences and Engineering. 7, p. 135-158

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

    18. Published

      Nuclear magnetic shielding constants of liquid water: Insights from hybrid quantum mechanics/molecular mechanics models

      Kongsted, J., Nielsen, C. B., Mikkelsen, Kurt Valentin, Christiansen, O. & Ruud, K., 2007, In: Journal of Chemical Physics. 126, 3, p. 034510

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

    19. Published

      Quantum Nature of the Sign Preference in Ion-Induced Nucleation. Reply to Comment

      Nadykto, A., Natshed, A. A., Mikkelsen, Kurt Valentin, Yu, F. & Ruuskanen, J., 2007, In: Physical Review Letters. 98, 10, p. 109604 1 p.

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

    20. Published

      Solvent effects on NMR isotropic shielding constants. A comparison between explicit polarizable discrete and continuum approaches

      Aidas, K., Møgelhøj, A., Kjær, H., Nielsen, C. B., Mikkelsen, Kurt Valentin, Ruud, K., Christiansen, O. & Kongsted, J., 2007, In: Journal of Physical Chemistry A. 111, 20, p. 4199-4210

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

    21. Published

      Theoretical Methods for Structured Environments

      Mikkelsen, Kurt Valentin, 2007, AIP conference Proceedings. <Forlag uden navn>, Vol. 963. p. 350-355

      Research output: Chapter in Book/Report/Conference proceeding › Article in proceedings › Research › peer-review

    22. Published

      Two-photon Cross-sections of Photosensitizers in Vacuum, in Solution, and within Proteins

      Rehman, M., Olsen, L. & Mikkelsen, Kurt Valentin, 2007, AIP Conference Proceedings. <Forlag uden navn>, Vol. 963. p. 223-226

      Research output: Chapter in Book/Report/Conference proceeding › Article in proceedings › Research › peer-review

    23. 2008
    24. Published

      Computational quantum chemistry: A new approach to atmospheric nucleation

      Nadykto, A. B., Al Natsheh, A., Yu, F., Mikkelsen, Kurt Valentin & Herb, J., 2008, In: Advances in Quantum Chemistry. 55, p. 449-478

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

    25. Published

      Determination of rate constants for the uptake process involving SO2 and an aerosol particle. A quantum mechanics/molecular mechanics and quantum statistical investigation

      Madsen, M. S., Gross, A., Falsig, H., Kongsted, J., Osted, A., Mikkelsen, Kurt Valentin & Christiansen, O., 2008, In: Chemical Physics. 348, p. 21-30

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

    26. Published

      From Molecules to Droplets

      Gross, A., Nielsen, Ole John & Mikkelsen, Kurt Valentin, 2008, In: Advances in Quantum Chemistry. 55, p. 355-385 31 p.

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

    27. Published

      From molecules to droplets

      Gross, A., Nielsen, Ole John, Mikkelsen, Kurt Valentin, Sabin, J. & Brandas, E., 2008, In: Advances in Quantum Chemistry, Vol 55: Applications of Theoretical Methods To Atmospheric Science.

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

    28. Published

      Linear Response Theory in Connection to Density Functional Theory/Molecular Dynamics and Coupled Cluster/Molecular Dynamics Methods

      Aidas, K., Kongsted, J. & Mikkelsen, Kurt Valentin, 2008, Challenges and Advances in Computational Chemistry and Physics. Springer, Vol. 6. p. 349-380

      Research output: Chapter in Book/Report/Conference proceeding › Book chapter › Research

    29. Published

      NMR and PAC Properties of Heavy Metal Ions in Proteins: A Theoretical Study

      Rud-Petersen, K., Mikkelsen, Kurt Valentin, Sauer, Stephan P. A. & Hemmingsen, Lars Bo Stegeager, 2008, EUROBIC9: 9th European Biological Inorganic Chemistry Conference. Cebrat, M., Kulon, K. & Luczkowski, M. (eds.). p. 290 1 p.

      Research output: Chapter in Book/Report/Conference proceeding › Conference abstract in proceedings › Research

    30. Published

      On the Accuracy of Density Functional Theory to Predict Shifts in Nuclear Magnetic Resonance Shielding Constants due to Hydrogen Bonding

      Kongsted, J., Aidas, K., Mikkelsen, Kurt Valentin & Sauer, Stephan P. A., 2008, In: Journal of Chemical Theory and Computation. 4, 2, p. 267-277

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

    31. Published

      On the performance of quantum chemical methods to predict solvatochromic effects. The case of acrolein in aqueous solution

      Aidas, K., Møgelhøj, A., Nilsson, E. J. K., Johnson, Matthew Stanley, Mikkelsen, Kurt Valentin, Christiansen, O., Söderhjelm, P. & Kongsted, J., 2008, In: Journal of Chemical Physics. 128, p. 194503-1 to 194503-15 15 p.

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

    32. Published

      Solvent effects on the nitrogen NMR shielding and nuclear quadrupole coupling constants in 1-methyltriazoles

      Møgelhøj, A., Aidas, K., Mikkelsen, Kurt Valentin & Kongsted, J., 2008, In: Chemical Physics Letters. 460, p. 129-136

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

    33. 2009
    34. Published

      Charge transfer excitation energies in pyridine-silver complexes studied by QM/MM methods

      Arcisauskaité, V., Kongsted, J., Hansen, Thorsten & Mikkelsen, Kurt Valentin, 2009, In: Chemical Physics Letters. 470, p. 285

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

    35. Published

      Charge-resonance excitations in symmetric molecules - Comparison of linear response DFT with CC3 for the excited states of a model dimer

      Kuhlman, T., Mikkelsen, Kurt Valentin, Møller, K. B. & Sølling, Theis Ivan, 2009, In: Chemical Physics Letters. 478, p. 127-131

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

    36. Published

      Molecular mechanics interaction models for optical electronic properties

      Jensen, L., Åstrand, P. & Mikkelsen, Kurt Valentin, 2009, In: Journal of Computational and Theoretical Nanoscience. 6, p. 270-291

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

    37. Published

      On the accurate calculation of polarizabilities and second hyperpolarizabilities of polyacetylene oligomer chains using the Coulomb-attenuating CAM-B3LYP density functional

      Limacher, P., Mikkelsen, Kurt Valentin & Lüthi, H. P., 2009, In: Journal of Chemical Physics. 130, p. 194114

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

    38. Published

      Prediction of Spin-Spin Coupling Constants in Solution based on Combined Density Functional Theory/Molecular Mechanics

      Møgelhøj, A., Aidas, K., Mikkelsen, Kurt Valentin, Sauer, Stephan P. A. & Kongsted, J., 2009, In: Journal of Chemical Physics. 130, 13, p. 134508 12 p.

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

    39. 2010
    40. 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

    41. Published

      Fluorescence and phosphorescence of acetone in neat liquid and aqueous solution studied by QM/MM and PCM approaches

      Aidas, K., Mikkelsen, Kurt Valentin, Mennucci, B. & Kongsted, J., 2010, In: International Journal of Quantum Chemistry. 111, p. 1511-1520 10 p.

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

    42. Published

      Nonlinear optical effects induced by nanoparticles in symmetric molecules

      Hansen, T., Hansen, Thorsten, Arcisauskaité, V., Mikkelsen, Kurt Valentin, Kongsted, J. & Mujica, V., 2010, In: Journal of Physical Chemistry Part C: Nanomaterials and Interfaces. 114, p. 20870–20876

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

    43. Published

      Nonlinear optical properties of solvated molecules

      Mikkelsen, Kurt Valentin, 2010, In: Journal of Computational Methods in Sciences and Engineering. 10, p. 1-11

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

    44. Published

      Shifts in Uracil: A Combined MD-QM/MM Study

      Olsen, J. M., Aidas, K., Mikkelsen, Kurt Valentin & Kongsted, J., 2010, In: Journal of Chemical Theory and Computation. 6, 1, p. 249-256

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

    45. Published

      The Effect of Solvation on the Mean Excitation Energy of Glycine

      Aidas, K., Kongsted, J., Sabin, J. R., Oddershede, J., Mikkelsen, Kurt Valentin & Sauer, Stephan P. A., 2010, In: The Journal of Physical Chemistry Letters. 1, p. 242-245

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

    46. Published

      On the existence of the H3 tautomer of adenine in aqueous solution. Rationalizations based on hybrid quantum mechanics/molecular mechanics predictions

      Aidas, K., Mikkelsen, Kurt Valentin & Kongsted, J., 21 Jan 2010, In: Physical Chemistry Chemical Physics. 12, 3, p. 761-8 8 p.

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

    47. Published

      Interpretation of the ultrafast photoinduced processes in pentacene thin films

      Kuhlman, T. S., Kongsted, J., Mikkelsen, Kurt Valentin, Møller, K. B. & Sølling, Theis Ivan, 17 Mar 2010, In: Journal of the American Chemical Society. 132, 10, p. 3431-9 9 p.

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

    48. 2011
    49. Published

      A Theoretical Approach to Molecular Single Electron Transistors

      Olsen, S. T., Hansen, Thorsten & Mikkelsen, Kurt Valentin, 2011, In: Theoretical Chemistry Accounts. 130, p. 839-850

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

    50. Published

      Ab initio studies of O-2(-) (H2O)(n) and O-3(-) (H2O)(n) anionic molecular clusters, n <= 12

      Bork, N., Kurtén, T., Enghoff, M. B., Pedersen, J. O. P., Mikkelsen, Kurt Valentin & Svensmark, H., 2011, In: Atmospheric Chemistry and Physics. 11, p. 7133-7142

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

    51. Published

      Computational Protocols for Prediction of Solute NMR Relative Chemical Shifts. A Case Study of L-Tryptophan in Aqueous Solution

      Eriksen, J. J., Olsen, J. M. H., Aidas, K., Ågren, H., Mikkelsen, Kurt Valentin & Kongsted, J., 2011, In: Journal of Computational Chemistry. 32, p. 2853-2864

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

    52. Published

      Determining molecule-particle reaction parameters

      Madsen, M. S., Gross, A. & Mikkelsen, Kurt Valentin, 2011, In: International Journal of Quantum Chemistry. 111, p. 1740-1747

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

    53. Published

      Direct probing of ion pair formation using a symmetric triangulenium dye

      Westerlund, A. R. F., Elm, J., Jørgensen, J. L., Carlsson, N., Thyrhaug, E., Åkerman, B., Sørensen, Thomas Just, Mikkelsen, Kurt Valentin & Laursen, Bo Wegge, 2011, In: Photochemical & Photobiological Sciences. 10, p. 1963-1973

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

    54. Published

      Hybrid density functional theory/molecular mechanics calculations of two-photon absorption of dimethylamino nitro stilbene in solution

      Murugan, N. A., Kongsted, J., Rinkevicius, Z., Aidas, K., Mikkelsen, Kurt Valentin & Ågren, H., 2011, In: Physical Chemistry Chemical Physics. 13, p. 12506-12516

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

    55. Published

      Racemization Mechanisms and Electronic Circular Dichroism of [4]Heterohelicenium Dyes: A Theoretical Study

      Elm, J., Jørgensen, J. L., Sørensen, Thomas Just, Laursen, Bo Wegge & Mikkelsen, Kurt Valentin, 2011, In: Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory. 115, 43, p. 12025-12033

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

    56. Published

      Structures and reaction rates of the gaseous oxidation of SO2 by an O3-(H2O)0–5 cluster – a density functional theory investigation

      Bork, N., Kurtén, T., Enghoff, M. B., Pedersen, J. O. P., Mikkelsen, Kurt Valentin & Svensmark, H., 2011, In: Atmospheric Chemistry and Physics. 11, p. 29647-29679

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

    57. Published

      The iterative self-consistent reaction-field method: The refractive index of pure water

      Sylvester-Hvid, K. O., Mikkelsen, Kurt Valentin & Ratner, M. A., 2011, In: International Journal of Quantum Chemistry. 111, 4, p. 904-913

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

    58. 2012
    59. Published

      Assessment of density functional theory in predicting structures and free energies of reaction of atmospheric prenucleation clusters

      Elm, J., Bilde, M. & Mikkelsen, Kurt Valentin, 2012, In: Journal of Chemical Theory and Computation. 8, 6, p. 2071-2077 7 p.

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

    60. Published

      Obtaining enhanced circular dichroism in [4]Heterohelicenium analogues

      Elm, J., Jørgensen, J. L., Sørensen, Thomas Just, Laursen, Bo Wegge & Mikkelsen, Kurt Valentin, 2012, In: Journal of Physical Chemistry A. 116, 34, p. 8744-8752 9 p.

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

    61. Published

      On the importance of excited state dynamic response electron correlation in polarizable embedding methods

      Eriksen, J. J., Sauer, Stephan P. A., Mikkelsen, Kurt Valentin, Jensen, H. J. A. & Kongsted, J., 2012, In: Journal of Computational Chemistry. 33, 25, p. 2012-2022 11 p.

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

    62. Published

      Structures and reaction rates of the gaseous oxidation of SO2 by an O3-(H2O)0-5 cluster - a density functional theory investigation

      Bork, N. C., Kurtén, T., Enghoff, M. A. B., Pedersen, J. O. P., Mikkelsen, Kurt Valentin & Svensmark, H., 2012, In: Atmospheric Chemistry and Physics Discussions. 12, 8, p. 3639-3652 14 p.

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

    63. 2013
    64. Published

      Ambient reaction kinetics of atmospheric oxygenated organics with the OH radical: a computational methodology study

      Elm, J., Jørgensen, Solvejg, Bilde, M. & Mikkelsen, Kurt Valentin, 2013, In: Physical Chemistry Chemical Physics. 15, 24, p. 9636-9645 10 p.

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

    65. Published

      Assessment of binding energies of atmospherically relevant clusters

      Elm, J., Bilde, M. & Mikkelsen, Kurt Valentin, 2013, In: Physical Chemistry Chemical Physics. 15, 39, p. 16442-16445 4 p.

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

    66. Published

      Failures of TDDFT in describing the lowest intramolecular charge-transfer excitation in para-nitroaniline

      Eriksen, J. J., Sauer, Stephan P. A., Mikkelsen, Kurt Valentin, Christiansen, O., Jensen, H. J. A. & Kongsted, J., 2013, In: Molecular Physics. 111, 9-11, p. 1235-1248 14 p.

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

    67. Published

      Influence of nucleation precursors on the reaction kinetics of methanol with the OH radical

      Elm, J., Bilde, M. & Mikkelsen, Kurt Valentin, 2013, In: Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory. 117, 30, p. 6695-6701 7 p.

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

    68. Published

      Interaction of glycine with common atmospheric nucleation precursors

      Elm, J., Fard, M., Bilde, M. & Mikkelsen, Kurt Valentin, 2013, In: Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory. 117, 48, p. 12990-12997 8 p.

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

    69. 2014
    70. Published

      A hybrid density functional theory/molecular mechanics approach for linear response properties in heterogeneous environments

      Rinkevicius, Z., Li, X., Sandberg, J. A. R., Mikkelsen, Kurt Valentin & Agren, H., 2014, In: Journal of Chemical Theory and Computation. 10, 3, p. 989-1003 15 p.

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

    71. Published

      Computational approaches for efficiently modelling of small atmospheric clusters

      Elm, J. & Mikkelsen, Kurt Valentin, 2014, In: Chemical Physics Letters. 615, p. 26-29 4 p.

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

    72. Published

      Computational assignment of redox states to Coulomb blockade diamonds

      Olsen, S. T., Arcisauskaite, V., Hansen, Thorsten, Kongsted, J. & Mikkelsen, Kurt Valentin, 2014, In: Physical Chemistry Chemical Physics. 16, 33, p. 17473-17478 6 p.

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

    73. Published

      Computational study of the Rayleigh light scattering properties of atmospheric pre-nucleation clusters

      Elm, J., Norman, P., Bilde, M. & Mikkelsen, Kurt Valentin, 2014, In: Physical Chemistry Chemical Physics. 16, 22, p. 10883-10890 8 p.

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

    74. Published

      Molecular interaction of pinic acid with sulfuric acid: exploring the thermodynamic landscape of cluster growth

      Elm, J., Kurtén, T., Bilde, M. & Mikkelsen, Kurt Valentin, 2014, In: Journal of Physical Chemistry Part B: Condensed Matter, Materials, Surfaces, Interfaces & Biophysical. 118, 36, p. 7892-900 9 p.

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

    75. Published

      QM/MM-MD simulations of conjugated polyelectrolytes: a study of luminescent conjugated oligothiophenes for use as biophysical probes

      Sjöqvist, J., Linares, M., Mikkelsen, Kurt Valentin & Norman, P., 2014, In: Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory. 118, 19, p. 3419-3428 10 p.

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

    76. Published

      The Dalton quantum chemistry program system

      Aidas, K., Angeli, C., Bak, K. L., Bakken, V., Bast, R., Boman, L., Christiansen, O., Cimiraglia, R., Coriani, S., Dahle, P., Dalskov, E. K., Ekström, U., Enevoldsen, T., Eriksen, J. J., Ettenhuber, P., Fernández, B., Ferrighi, L., Fliegl, H., Frediani, L., Hald, K. & 64 others, Halkier, A., Hättig, C., Heiberg, H., Helgaker, T., Hennum, A. C., Hettema, H., Hjertenæs, E., Høst, S., Høyvik, I., Iozzi, M. F., Jansik, B., Jensen, H. J. A., Jonsson, D., Jørgensen, P., Kauczor, J., Kirpekar, S., Kjærgaard, T., Klopper, W., Knecht, S., Kobayashi, R., Koch, H., Kongsted, J., Krapp, A., Kristensen, K., Ligabue, A., Lutnæs, O. B., Melo, J. I., Mikkelsen, Kurt Valentin, Myhre, R. H., Neiss, C., Nielsen, C. B., Norman, P., Olsen, J., Olsen, J. M. H., Osted, A., Packer, M. J., Pawlowski, F., Pedersen, T. B., Provasi, P. F., Reine, S., Rinkevicius, Z., Ruden, T. A., Ruud, K., Rybkin, V., Salek, P., Samson, C. C. M., Sánchez de Merás, A., Saue, T., Sauer, Stephan P. A., Schimmelpfennig, B., Sneskov, K., Steindal, A. H., Sylvester–Hvid, K. O., Taylor, P. R., Teale, A. M., Tellgren, E. I., Tew, D. P., Thorvaldsen, A. J., Thøgersen, L., Vahtras, O., Watson, M. A., Wilson, D. J. D., Ziolkowski, M. & Ågren, H., 2014, In: Wiley Interdisciplinary Reviews: Computational Molecular Science. 4, 3, p. 269-284 16 p.

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

    77. 2015
    78. 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

    79. Published

      Computational study of the effect of glyoxal-sulfate clustering on the Henry's Law coefficient of glyoxal

      Kurtén, T., Elm, J., Prisle, N. L., Mikkelsen, Kurt Valentin, Kampf, C. J., Waxman, E. M. & Volkamer, R., 2015, In: Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory. 119, 19, p. 4509-4514 6 p.

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

    80. 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

    81. Published

      Dark photoswitching induces Coulomb blockade diamond collapse

      Olsen, S. T., Hansen, Thorsten & Mikkelsen, Kurt Valentin, 2015, In: The Journal of Physical Chemistry Part C. 119, 27, p. 14829-14833 5 p.

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

    82. Published

      Gas-phase spectroscopy of a vinylheptafulvene chromophore

      Elm, J., Stockett, M., Houmøller, J., Petersen, M. Å., Mikkelsen, Kurt Valentin, Nielsen, Mogens Brøndsted & Nielsen, S. B., 2015, In: European Journal of Mass Spectrometry. 21, 3, p. 569–577 9 p.

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

    83. Published

      Glyoxal and methylglyoxal Setschenow salting constants in sulfate, nitrate, and chloride solutions: measurements and Gibbs energies

      Waxman, E. M., Elm, J., Kurtén, T., Mikkelsen, Kurt Valentin, Ziemann, P. J. & Volkamer, R., 2015, In: Environmental Science & Technology. 49, 19, p. 11500-11508 9 p.

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

    84. Published

      Optical properties of pyridine and methyl-pyridinium in water using DFT/MM

      Nielsen, C. B. O. & Mikkelsen, Kurt Valentin, 2015, In: Molecular Physics. 113, 21, p. 3253-3263 11 p.

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

    85. Published

      Rayleigh light scattering properties of atmospheric molecular clusters consisting of sulfuric acid and bases

      Elm, J., Norman, P. & Mikkelsen, Kurt Valentin, 2015, In: Physical Chemistry Chemical Physics. 17, 24, p. 15701-15709 9 p.

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

    86. Published

      The chemistry of Coulomb blockade diamonds for 1,4-diamino-benzene

      Olsen, S. T., Hansen, Thorsten, Kongsted, J. & Mikkelsen, Kurt Valentin, 2015, In: Chemical Physics. 459, p. 40-44 5 p.

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

    87. 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

    88. Published

      Tracking molecular resonance forms of donor-acceptor push-pull molecules by single-molecule conductance experiments

      Lissau, H. S., Frisenda, R., Olsen, S. T., Jevric, M., Parker, C. R., Kadziola, Anders, Hansen, Thorsten, van der Zant, H. S. J., Nielsen, Mogens Brøndsted & Mikkelsen, Kurt Valentin, 2015, In: Nature Communications. 6, 8 p., 10233.

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

    89. 2016
    90. Published

      Aromaticity-controlled energy storage capacity of the dihydroazulene-vinylheptafulvene photochromic system

      Skov, A. B., Broman, S. L., Gertsen, A. S., Elm, J., Jevric, M., Cacciarini, Martina, Kadziola, Anders, Mikkelsen, Kurt Valentin & Nielsen, Mogens Brøndsted, 2016, In: Chemistry: A European Journal. 22, 41, p. 14567-14575 9 p.

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

    91. Published

      Azulenium chemistry: towards new derivatives of photochromic dihydroazulenes

      Petersen, A. U., Jevric, M., Elm, J., Olsen, S. T., Tortzen, C., Kadziola, Anders, Mikkelsen, Kurt Valentin & Nielsen, Mogens Brøndsted, 2016, In: Organic & Biomolecular Chemistry. 14, 8, p. 2403-2412 10 p.

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

    92. Published

      Boron subphthalocyanine based molecular triad systems for the capture of solar energy

      Storm, F. E., Olsen, S. T., Hansen, Thorsten, De Vico, L., Jackson, N. E., Ratner, M. A. & Mikkelsen, Kurt Valentin, 2016, In: Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory. 120, 39, p. 7694-7703 10 p.

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

    93. 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

    94. Published

      Fine-tuning the lifetimes and energy storage capacities of meta-stable vinylheptafulvenes via substitution at the vinyl position

      Cacciarini, M., Jevric, M., Elm, J., Petersen, A. U., Mikkelsen, Kurt Valentin & Nielsen, Mogens Brøndsted, 2016, In: R S C Advances. 6, 54, p. 49003-49010 8 p.

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

    95. Published

      First hyperpolarizability of para-aminoaniline induced by a variety of gold nano particles

      Olsen, S. T. & Mikkelsen, Kurt Valentin, 2016, In: Physical Chemistry Chemical Physics. 18, 35, p. 24343-24349 7 p.

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

    96. 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

    97. 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

    98. 2017
    99. Published

      A DFT Study of Multimode Switching in a Combined DHA/VHF-DTE/DHB System for Use in Solar Heat Batteries

      Gertsen, A. S., Olsen, S. T., Broman, S. L., Nielsen, Mogens Brøndsted & Mikkelsen, Kurt Valentin, 2017, In: The Journal of Physical Chemistry Part C. 121, 1, p. 195-201 7 p.

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

    100. Published

      A Study of Electrocyclic Reactions in a Molecular Junction: Mechanistic and Energetic Requirements for Switching in the Coulomb Blockade Regime

      Olsen, S. T., Nielsen, Mogens Brøndsted, Hansen, Thorsten, Ratner, M. A. & Mikkelsen, Kurt Valentin, 2017, In: ChemPhysChem. 18, 12, p. 1517-1525 9 p.

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

    101. Published

      Benchmark Study of the Structural and Thermochemical Properties of a Dihydroazulene/Vinylheptafulvene Photoswitch

      Koerstz, M., Elm, J. & Mikkelsen, Kurt Valentin, 2017, In: Journal of Physical Chemistry A. 121, 16, p. 3148-3154 7 p.

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

    102. Published

      Density Functional Theory Study of the Solvent Effects on Systematically Substituted Dihydroazulene/Vinylheptafulvene Systems: Improving the Capability of Molecular Energy Storage

      Ree, Nicolai, Hansen, M. H., Gertsen, A. S. & Mikkelsen, Kurt Valentin, 2017, In: Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory. 121, 46, p. 8856-8865 10 p.

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

    103. Published

      Dialkylated Dihydroazulene and Vinylheptafulvene Derivatives - Synthesis and Switching Properties

      Lubrin, N. C. M., Vlasceanu, A., Frandsen, B. N., Skov, A. B., Kilde, M. D., Mikkelsen, Kurt Valentin & Nielsen, Mogens Brøndsted, 2017, In: European Journal of Organic Chemistry. 20, p. 2932-2939 8 p.

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

    104. Published

      Expanding the Hammett Correlations for the Vinylheptafulvene Ring-Closure Reaction

      Kilde, M. D., Hansen, M. H., Broman, S. L., Mikkelsen, Kurt Valentin & Nielsen, Mogens Brøndsted, 2017, In: European Journal of Organic Chemistry. 6, p. 1052-1062 11 p.

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

    105. 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

    106. Published

      Molecular Properties of Sandwiched Molecules Between Electrodes and Nanoparticles

      Olsen, S. T., Bols, A., Hansen, Thorsten & Mikkelsen, Kurt Valentin, 2017, Advances in Quantum Chemistry: Ratner Volume. Sabin, J. R. & Brändas, E. J. (eds.). Cambridge, MA: Academic Press, Vol. 75. p. 53-102 50 p. (Advances in Quantum Chemistry).

      Research output: Chapter in Book/Report/Conference proceeding › Book chapter › Research › peer-review

    107. Published

      Næsten usynlig: elektronik på atomniveau

      Olsen, S. T., Nielsen, Mogens Brøndsted & Mikkelsen, Kurt Valentin, 2017, In: Dansk Kemi. 98, 11-12, p. 18-21 4 p.

      Research output: Contribution to journal › Journal article › Communication

    108. 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

    109. Published

      Predicting transport regime and local electrostatic environment from Coulomb blockade diamond sizes

      Olsen, S. T., Hansen, Thorsten & Mikkelsen, Kurt Valentin, 2017, In: Journal of Chemical Physics. 146, 10, 6 p., 104306.

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

    110. Published

      Single-molecule detection of dihydroazulene photo-thermal reaction using break junction technique

      Huang, C., Jevric, M., Borges, A. C., Olsen, S. T., Hamill, Joseph Martin, Zheng, J. T., Yang, Y., Rudnev, A., Baghernejad, M., Broekmann, P., Petersen, A. U., Wandlowski, T., Mikkelsen, Kurt Valentin, Solomon, Gemma C., Nielsen, Mogens Brøndsted & Hong, W., 2017, In: Nature Communications. 8, 7 p., 15436.

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

    111. Published

      Stepwise "Dark Photoswitching" of Photochromic Dimers in a Junction

      Olsen, S. T., Hansen, Thorsten, Nielsen, Mogens Brøndsted, Ratner, M. A. & Mikkelsen, Kurt Valentin, 2017, In: The Journal of Physical Chemistry Part C. 121, 6, p. 3163-3170 8 p.

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

    112. Published

      Thieno-Fused Subporphyrazines: A New Class of Light Harvesters

      Gotfredsen, H., Storm, F. E., Viñas Muñoz, A., Santella, M., Kadziola, Anders, Hammerich, Ole, Mikkelsen, Kurt Valentin & Nielsen, Mogens Brøndsted, 2017, In: Chemistry: A European Journal. 23, 64, p. 16194-16198 5 p.

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

    113. 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

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