Kurt Valentin Mikkelsen

Kurt Valentin Mikkelsen

Professor

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    ORCID: 0000-0003-4090-7697

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    1. Published

      Electron and Atom Group Transfer Properties of Protein Systems

      Christensen, E. M., Conrad, L. S., Ulstrup, J. & Mikkelsen, Kurt Valentin, 1991, In: Metal Ions in Biological System. 27, p. 57-96

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

    2. Published

      Electron self-exchange in azurin: calculation of the superexchange electron tunneling rate

      Mikkelsen, Kurt Valentin, Skov, L. K., Nar, H. & Farver, O., 15 Jun 1993, In: Proceedings of the National Academy of Sciences of the United States of America. 90, 12, p. 5443-5 3 p.

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

    3. Published

      Electronic Predissociation in the Dichloromethane Cation CH2Cl2+ Electronic State (2)A(1)

      Petersen, A. C., Koerstz, M., Mikkelsen, Kurt Valentin & Sølling, Theis Ivan, 9 May 2019, In: Journal of Physical Chemistry A. 123, 18, p. 4048-4056

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

    4. Published

      Elucidating the Mystery of DNA-Templating Effects on a Silver Nanocluster

      Liasi, Zacharias, Hillers-Bendtsen, Andreas Erbs, Jensen, L. & Mikkelsen, Kurt Valentin, 2023, In: The Journal of Physical Chemistry Letters. 14, 25, p. 5727-5733 7 p.

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

    5. Published

      Elucidation of the intrinsic optical properties of hydrogen-bonded and protonated flavin chromophores by photodissociation action spectroscopy

      Lincke, K., Langeland, J., Madsen, A. Ø., Kiefer, H. V., Skov, L., Gruber, E., Mikkelsen, Kurt Valentin, Andersen, L. H. & Nielsen, Mogens Brøndsted, 2018, In: Physical Chemistry Chemical Physics. 20, 45, p. 28678-28684 7 p.

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

    6. Published

      Environmental effects on the norbornadiene-quadricyclane photoswitch for molecular solar thermal energy storage

      Danø, C. & Mikkelsen, Kurt Valentin, 2023, In: International Journal of Physics Research and Applications. 6, p. 203-215 13 p.

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

    7. Published

      Excited state dynamics and conjugation effects of the photoisomerization reactions of dihydroazulene

      Hillers-Bendtsen, Andreas Erbs, Kjeldal, F. Ø., Ree, Nicolai, Matito, E. & Mikkelsen, Kurt Valentin, 2022, In: Physical Chemistry Chemical Physics. 24, 47, p. 28934-28943 10 p.

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

    8. Published

      Excited state polarizabilities in solution obtained by cubic response theory: Calculation on para-, ortho- and meta-nitroaniline

      Jonsson, D., Norman, P., Ågren, H., Luo, Y., Sylvester-Hvid, K. O. & Mikkelsen, Kurt Valentin, 1998, In: J. Chem. Phys.. 109, p. 6351-6357

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

    9. Published

      Excited‐State Topology Modifications of the Dihydroazulene Photoswitch Through Aromaticity

      Skov, A. B., Ree, Nicolai, Gertsen, A. S., Chabera, P., Uhlig, J., Lissau, J. S., Nucci, L., Pullerits, T., Mikkelsen, Kurt Valentin, Nielsen, Mogens Brøndsted, Sølling, Theis Ivan & Hansen, Thorsten, 2019, In: ChemPhotoChem. 3, 8, p. 619-629 11 p.

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

    10. 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

    11. Published

      Exploring the impact of select anchor groups for norbornadiene/quadricyclane single-molecule switches

      Ghasemi, S., Ornago, L., Liasi, Zacharias, Johansen, Magnus Bukhave, Von Buchwald, T. J., Hillers-Bendtsen, Andreas Erbs, Van Der Poel, S., Hölzel, H., Wang, Z., Amombo Noa, F. M., Öhrström, L., Mikkelsen, Kurt Valentin, Van Der Zant, H. S. J., Lara-avila, S. & Moth-poulsen, K., 2023, In: Journal of Materials Chemistry C. 11, 44, p. 15412-15418 7 p.

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

    12. Published

      Extended Tetrathiafulvalenes with Fluoreno[3,2-b]fluorene and Diindeno[1,2-b : 1′,2′-i]anthracene Cores

      Granhøj, J., Zalibera, M., Malček, M., Pedersen, Viktor Bliksted Roug, Hillers-Bendtsen, Andreas Erbs, Mikkelsen, Kurt Valentin, Rapta, P. & Nielsen, Mogens Brøndsted, 2024, In: Chemistry - A European Journal. 30, 5, 12 p., e202302688.

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

    13. 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

    14. 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

    15. 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

    16. 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

    17. Published

      Frequency-dependent molecular polarizability and refractive index: Are substituent contributions additive?

      Sylvester-Hvid, K. O., Astrand, P. O., Ratner, M. A. & Mikkelsen, Kurt Valentin, 1999, In: Journal of Physical Chemistry A. 103, p. 1818-1821

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

    18. 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

    19. Published

      Frequency-dependent polarizability of boron nitride nanotubes: A theoretical study

      Kongsted, J., Osted, A., Jensen, L., Aastrand, P. O. & Mikkelsen, Kurt Valentin, 2001, In: Journal of Physical Chemistry B. 105, p. 10243-10248

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

    20. 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

    21. 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

    22. Published

      Full CI Calculations of the Magnetizability and Rotational g Factor of the Hydrogen Molecule

      Ruud, K., Åstrand, P., Helgaker, T. & Mikkelsen, Kurt Valentin, 1996, In: THEOCHEM. 338, p. 231-235

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

    23. Published

      Fulvalene‐Based Polycyclic Aromatic Hydrocarbon Ladder‐Type Structures: Synthesis and Properties

      Pedersen, Viktor Bliksted Roug, Granhøj, J., Hillers-Bendtsen, Andreas Erbs, Kadziola, Anders, Mikkelsen, Kurt Valentin & Nielsen, Mogens Brøndsted, 2021, In: Chemistry: A European Journal. 27, 32, p. 8315-8324 11 p.

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

    24. 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

    25. 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

    26. Published

      Geometries, molecular Rayleigh scattering, Raman and infrared frequencies of polycyclic aromatic hydrocarbons and subunits of graphite studied by DFT methods

      Hasager, F., Nielsen, Ole John & Mikkelsen, Kurt Valentin, 2022, In: Environmental Science: Atmospheres. 2, 5, p. 1023-1031 9 p.

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

    27. 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

    28. Published

      Graphical user interface for an easy and reliable construction of input files to CP2K

      Vishart, A. L., Ree, Nicolai & Mikkelsen, Kurt Valentin, 2019, In: Journal of Molecular Modeling. 25, 5, p. 1-10 115.

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

    29. Published

      Graphyne: Optical Excitations and Charge Distributions

      Madsen, A. Ø., Mikkelsen, S. V. K. & Mikkelsen, Kurt Valentin, 2023, In: J. Comp. Chem. Mol. Mod. . 6, 1, p. 663-676 12 p.

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

    30. Published

      Heterocyclic [9]Helicenes Exhibiting Bright Circularly Polarized Luminescence

      Warthegau, Stefan Smedegaard, Hillers-Bendtsen, Andreas Erbs, Pedersen, S. K., Rindom, Cecilie, Bræstrup, C., Jensen, J. S., Hammerich, Ole, Thomsen, Maria Storm, Kamounah, Fadhil S, Norman, P., Mikkelsen, Kurt Valentin, Brock-Nannestad, Theis & Pittelkow, Michael, 2023, In: Chemistry - A European Journal. 29, 58, 6 p., e202301815.

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

    31. Published

      Heterogeneous nucleation of polymorphs on polymer surfaces: polymer-molecule interactions using a heterogeneous dielectric solvation model

      Wahlberg, N., Madsen, Anders Østergaard & Mikkelsen, Kurt Valentin, 1 Jul 2018, In: Journal of Molecular Modeling. 24, 7, 16 p., 156.

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

    32. Published

      Heterogeneous nucleation of polymorphs on polymer surfaces: polymer-molecule interactions using a Coulomb and van der Waals model

      Wahlberg, N., Madsen, Anders Østergaard & Mikkelsen, Kurt Valentin, 2018, In: Journal of Molecular Modeling. 24, 7, 20 p., 155.

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

    33. Published

      Heterogeneous solvation: An ab initio approach

      Jørgensen, S., Ratner, M. A. & Mikkelsen, Kurt Valentin, 2001, In: Journal of Chemical Physics. 115, p. 3792-3803

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

    34. Published

      High throughput screening of norbornadiene/quadricyclane derivates for molecular solar thermal energy storage

      Lynge Elholm, J., Hillers-Bendtsen, Andreas Erbs, Holzel, H., Moth-Poulsen, K. & Mikkelsen, Kurt Valentin, 2022, In: Physical Chemistry Chemical Physics. 24, 47, p. 28956–28964 9 p.

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

    35. Published

      High throughput virtual screening of 230 billion molecular solar heat battery candidates

      Koerstz, M., Christensen, A. S., Mikkelsen, Kurt Valentin, Nielsen, Mogens Brøndsted & Jensen, Jan Halborg, 2021, In: PeerJ Physical Chemistry. 3, 18 p., e16.

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

    36. 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

    37. 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

    38. Published

      Hybrid DFT small-cluster model of CO oxidation on CeO2/(110)

      Bjerregaard, J. D., Mikkelsen, Kurt Valentin & Johnson, Matthew Stanley, 16 Apr 2022, In: Chemical Physics Letters. 793, 6 p., 139436.

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

    39. 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

    40. 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

    41. Published

      Hydration of Atmospheric Molecular Clusters: A New Method for Systematic Configurational Sampling

      Kildgaard, J. V., Mikkelsen, Kurt Valentin, Bilde, M. & Elm, J., 7 Jun 2018, In: Journal of Physical Chemistry A. 122, 22, p. 5026-5036 11 p.

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

    42. Published

      Hydration of Atmospheric Molecular Clusters II: Organic Acid–Water Clusters

      Kildgaard, J. V., Mikkelsen, Kurt Valentin, Bilde, M. & Elm, J., 2018, In: Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory. 122, 43, p. 8549–8556 8 p.

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

    43. Published

      Hydration of Atmospheric Molecular Clusters III: Procedure for Efficient Free Energy Surface Exploration of Large Hydrated Clusters

      Rasmussen, F. R., Kubečka, J., Besel, V., Vehkamäki, H., Mikkelsen, Kurt Valentin, Bilde, M. & Elm, J., 25 Jun 2020, In: Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory. 124, 25, p. 5253-5261 9 p.

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

    44. 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

    45. Published

      Imparting Stability to Organic Photovoltaic Components through Molecular Engineering: Mitigating Reactions with Singlet Oxygen

      Henke, P., Rindom, Cecilie, Kanta Aryal, U., Frydenlund Jespersen, M., Broløs, L., Mansø, M., Turkovic, V., Madsen, M., Mikkelsen, Kurt Valentin, Ogilby, P. R. & Nielsen, Mogens Brøndsted, 2023, In: ChemSusChem.

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

    46. Published

      Indirect nuclear spin-spin couplings with third order contributions added to the SOPPA method

      Sanz Rodrigo, J., Hillers-Bendtsen, Andreas Erbs, Kjeldal, F. Ø., Høyer, N. M., Mikkelsen, Kurt Valentin & Sauer, Stephan P. A., 28 Mar 2023, In: The Journal of Chemical Physics. 158, 12, 10 p., 124118.

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

    47. 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

    48. Published

      Interaction energies between aerosol precursors formed in the photo-oxidation of a-pinene

      Sloth, M., Bilde, M. & Mikkelsen, Kurt Valentin, 2004, In: Molecular Physics. 102, p. 2361-2368

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

    49. 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

    50. Published

      Interfacial tension in water/n-decane/naphthenic acid systems predicted by a combined COSMO-RS theory and pendant drop experimental study

      Olesen, K. B., Pedersen, A. D., Nikolajsen, L. V., Andersson, M. P., Sølling, Theis Ivan, Sauer, Stephan P. A. & Mikkelsen, Kurt Valentin, 23 Sep 2020, In: Mol. Phys.. 118, 18, 8 p., e1764645.

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

    51. 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

    52. Published

      Investigation of Coulomb blockade diamonds of 7-helicenes interacting with gold nanoparticles

      Jensen, M. D., Hansen, C. T., Hillers-Bendtsen, Andreas Erbs & Mikkelsen, Kurt Valentin, 2023, In: Chemical Physics Letters. 830, 5 p., 140761.

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

    53. Published

      Investigation of Solvent Effects on the Molecular Energy Storage and Optical Properties of Bicyclooctadiene/Tetracyclooctane Photoswitches

      Hillers-Bendtsen, Andreas Erbs, Zhou, Y. & Mikkelsen, Kurt Valentin, 2024, In: Journal of Physical Chemistry A. 128, p. 41-50 10 p.

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

    54. Published

      Investigation of particle-molecule interaction by use of a dielectric continuum model

      Sloth, M., Jørgensen, S., Bilde, M. & Mikkelsen, Kurt Valentin, 2003, In: Journal of Physical Chemistry A. 107, p. 8623-8629

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

    55. Published

      Investigation of temperature dependence of dielectric relaxation in liquid water by THz reflection spectroscopy and molecular dynamics simulation

      Rønne, C., Thrane, L., Åstrand, P., Wallquist, A., Mikkelsen, Kurt Valentin & Keiding, S. R., 1997, In: J. Chem. Phys.. 107, p. 5319-5331

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

    56. Published

      Investigation of the Structural and Thermochemical Properties of [2.2.2]-Bicyclooctadiene Photoswitches

      Hillers-Bendtsen, Andreas Erbs, Quant, M., Moth-Poulsen, K. & Mikkelsen, Kurt Valentin, 2021, In: Journal of Physical Chemistry A. 125, 48, p. 10330−10339 10 p.

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

    57. 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

    58. Published

      Linear Optical Absorptions of Photo/Thermochromic Organic Molecules Interacting with a Gold Nanoparticle

      Essenbæk, D. N., Hillers-Bendtsen, Andreas Erbs & Mikkelsen, Kurt Valentin, 2022, In: Asian Journal of Applied Chemistry Research. 16 p.

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

    59. 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

    60. Published

      Linear response functions for coupled cluster/molecule mechanics including polarization interactions

      Kongsted, J., Osted, A. I., Mikkelsen, Kurt Valentin & Christiansen, O., 2003, In: Journal of Chemical Physics. 118, p. 1620-1633

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

    61. Published

      Linear response properties of liquid water calculated using CC2 and CCSD within different molecular mechanics methods

      Osted, A. I., Kongsted, J., Mikkelsen, Kurt Valentin & Christiansen, O., 2004, In: Journal of Physical Chemistry A. 108, p. 8646-8658

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

    62. Published

      Luminescence Spectroscopy of Rhodamine Homodimer Dications in Vacuo Reveals Strong Dye-Dye Interactions

      Kjaer, C., Lissau, H., Gravesen Salinas, N. K., Østergaard Madsen, A., Stockett, M. H., Storm, F. E., Holm Hansen, T., Andersen, J. U., Laursen, Bo Wegge, Mikkelsen, Kurt Valentin, Nielsen, Mogens Brøndsted & Brøndsted Nielsen, S., 2019, In: ChemPhysChem. 20, 4, p. 533-537 5 p.

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

    63. Published

      MP2 correlation effects upon the electronic and vibrational properties of polyyne

      Poulsen, T. D., Mikkelsen, Kurt Valentin, Fripiat, J. G., Jacquemin, D. & Champagne, B., 2001, In: Journal of Chemical Physics. 114, p. 5917-5922

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

    64. Published

      Machine learning the frontier orbital energies of SubPc based triads

      Storm, F. E., Folkmann, L. M., Hansen, Thorsten & Mikkelsen, Kurt Valentin, 2022, In: Journal of Molecular Modeling. 28, 10, 13 p., 313.

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

    65. Published

      Magnetizabilities and Nuclear Shielding Constants for the Flouromethanes in Gas Phase and Solution

      Åstrand, P., Mikkelsen, Kurt Valentin, Ruud, K. & Helgaker, T., 1996, In: J. Phys. Chem.. 100, p. 19771-19782

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

    66. Published

      Magnetizability and Nuclear Shielding Constants of Solvated Water

      Mikkelsen, Kurt Valentin, Ruud, K. & Helgaker, T., 1996, In: Chemical Physics Letters. 253, p. 443-447

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

    67. Published

      Massively parallel GPU enabled third-order cluster perturbation excitation energies for cost-effective large scale excitation energy calculations

      Hillers-Bendtsen, Andreas Erbs, Bykov, D., Barnes, A., Liakh, D., Corzo, H. H., Olsen, J., Jørgensen, P. & Mikkelsen, Kurt Valentin, 2023, In: Journal of Chemical Physics. 158, 14, 144111.

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

    68. Published

      Mechanism of Photoinduced Dihydroazulene Ring-Opening Reaction

      Abedi, M., Papai, M., Mikkelsen, Kurt Valentin, Henriksen, N. E. & Moller, K. B., 18 Jul 2019, In: Journal of Physical Chemistry Letters. 10, 14, p. 3944-3949

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

    69. 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

    70. Published

      Microscopic and macroscopic polarization in C60 fullerene clusters as calculated by an electrostatic interaction model

      Jensen, L., Åstrand, P. & Mikkelsen, Kurt Valentin, 2004, In: Journal of Physical Chemistry B. 108, p. 8226-8233

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

    71. Published

      Modeling Absorption and Emission Spectroscopies of Symmetric and Asymmetric Azaoxahelicenes in Vacuum and Solution

      Hillers-Bendtsen, Andreas Erbs, Todarwal, Y., Pittelkow, Michael, Norman, P. & Mikkelsen, Kurt Valentin, 2022, In: Journal of Physical Chemistry A. 126, 37, p. 6467−6472 6 p.

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

    72. 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

    73. Published

      Molecular Dynamics Simulation of the Solvation of Benzene Anion with Different Charge Distributions. Application to Self-Exchange Electron-Transfer Reactions

      Linse, P. & Mikkelsen, Kurt Valentin, 1991, In: Journal of Physical Chemistry. 95, p. 4843-48

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

    74. 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

    75. Published

      Molecular Response Method for Solvated Molecules in Nonequlibrium Solvation

      Mikkelsen, Kurt Valentin & Sylvester-Hvid, K. O., 1996, In: J. Phys. Chem.. 100, p. 9116-26

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

    76. Published

      Molecular Solar Thermal Energy Storage Systems with Long Discharge Times Based on the Dihydroazulene/Vinylheptafulvene Couple

      Mogensen, J., Christensen, O., Kilde, M. D., Abildgaard, M., Metz, L., Kadziola, Anders, Jevric, M., Mikkelsen, Kurt Valentin & Nielsen, Mogens Brøndsted, 2019, In: European Journal of Organic Chemistry. 2019, 10, p. 1986-1993 8 p.

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

    77. Published

      Molecular electric properties of liquid water calculated using the combined coupled cluster/molecular mechanics method

      Kongsted, J., Osted, A. I., Mikkelsen, Kurt Valentin & Christiansen, O., 2003, In: Journal of Molecular Structure: THEOCHEM. 632, p. 207-225

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

    78. 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

    79. 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

    80. Published

      Molecular properties of molecules between electrodes

      Hansen, Thorsten & Mikkelsen, Kurt Valentin, 2004, In: Theoretical Chemistry Accounts. 111 (2-6), p. 122-131

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

    81. Published

      Molecular solar thermal energy storage properties of photochromic molecules physisorbed onto nanoparticles

      Hillers-Bendtsen, Andreas Erbs, Kjeldal, F. Ø. & Mikkelsen, Kurt Valentin, 2019, In: Chemical Physics Letters. 733, p. 1-6 136661.

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

    82. Published

      Molecular solar thermal systems - control of light harvesting and energy storage by protonation/deprotonation

      Kilde, M. D., Arroyo, P. G., Gertsen, A. S., Mikkelsen, Kurt Valentin & Nielsen, Mogens Brøndsted, 2018, In: R S C Advances. 8, 12, p. 6356-6364 9 p.

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

    83. Published

      Multistate Photoswitches: Macrocyclic Dihydroazulene/Azobenzene Conjugates

      Vlasceanu, A., Madsen, M. K., Skov, A. B., Mikkelsen, Kurt Valentin & Nielsen, Mogens Brøndsted, 2018, In: Angewandte Chemie International Edition. 57, 21, p. 6069-6072 4 p.

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

    84. 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

    85. Published

      Nonlinear Optical Response of Molecules in a Nonequilibrium and a Equilibrium Solvation Model

      Sylvester-Hvid, K. O., Mikkelsen, Kurt Valentin, Jonson, D., Norman, P. & Ågren, H., 1998, In: J. Chem. Phys.. 109, p. 5576-5584

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

    86. 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

    87. 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

    88. Published

      Nonlinear optical response of molecule in inhomogeneous solvation environment: A response theory formalism

      Jørgensen, S., Ratner, M. A. & Mikkelsen, Kurt Valentin, 2001, In: Journal of Chemical Physics. 115, p. 8185-8192

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

    89. Published

      Nonlinear optical response properties of molecules in condensed phases using the coupled cluster/dielectric continuum or molecular mechanics methods

      Kongsted, J., Osted, A. I., Mikkelsen, Kurt Valentin & Christiansen, O., 2003, In: Journal of Chemical Physics. 119, p. 10519-10535

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

    90. Published

      Norbornadiene-dihydroazulene conjugates

      Kilde, M. D., Mansø, M., Ree, Nicolai, Petersen, A. U., Moth-Poulsen, K., Mikkelsen, Kurt Valentin & Nielsen, Mogens Brøndsted, 2019, In: Organic & Biomolecular Chemistry. 17, 33, p. 7735-7746

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

    91. 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

    92. Published

      Nuclear shielding in liquid water from molecular dynamic simulations

      Nymand, T., Åstrand, P. & Mikkelsen, Kurt Valentin, 1997, In: Chemical Physics. 101, p. 4105-

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

    93. 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

    94. 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

    95. 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

    96. 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

    97. 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

    98. 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

    99. 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

    100. 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

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