Kurt Valentin Mikkelsen
Professor
- Published
Solvent effects on rotatory strength tensors. 1. Theory and application of the combined coupled cluster/dielectric continuum model
Kongsted, J., Pedersen, T. B., Osted, A. I., Hansen, A. E. & Mikkelsen, Kurt Valentin, 2004, In: Journal of Physical Chemistry A. 108, p. 3632-3641Research output: Contribution to journal › Journal article › Research › peer-review
- Published
Second harmonic generation second hyperpolarizability of water calculated using the combined coupled cluster dielectric continuum or different molecular mechanics methods
Kongsted, J., Osted, A. I. & Mikkelsen, Kurt Valentin, 2004, In: Journal of Chemical Physics. 120, p. 3787-3798Research output: Contribution to journal › Journal article › Research › peer-review
- Published
Solvent effect on the n → π* electronic transition in formaldehyde: A combined coupled cluster/molecular dynamics study
Kongsted, J., Osted, A. I., Mikkelsen, Kurt Valentin, Åstrand, P. & Christiansen, O., 2004, In: Journal of Chemical Physics. 121, p. 8435-8445Research output: Contribution to journal › Journal article › Research › peer-review
- Published
The n → π electronic transition in microsolvated formaldehyde. A coupled cluster and combined coupled cluster/molecular mechanics study
Kongsted, J., Osted, A. I., Pedersen, T. B. & Mikkelsen, Kurt Valentin, 2004, In: Journal of Physical Chemistry A. 108, p. 8624-8632Research output: Contribution to journal › Journal article › Research › peer-review
- 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. 1620-1633Research output: Contribution to journal › Journal article › Research › peer-review
- 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. 127-131Research output: Contribution to journal › Journal article › Research › peer-review
- 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
- 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
- Published
Theoretical Study of the NMR Chemical Shift of Xe in Supercritical Condition
Lacerda Junior, E. G., Sauer, Stephan P. A., Mikkelsen, Kurt Valentin, Coutinho, K. & Canuto, S., 2018, In: Journal of Molecular Modeling. 24, 7 p., 62.Research output: Contribution to journal › Journal article › Research › peer-review
- Published
Studies of hyperpolarizabilities for para-nitroaniline in the charge-transfer state: Application of a reaction-field response method
Larsson, P. E., Kristensen, L. M. & Mikkelsen, Kurt Valentin, 1999, In: Int. J. Quantum Chem.. 75, p. 449-456Research output: Contribution to journal › Journal article › Research › peer-review
- Published
2,6,10-Tris(dialkylamino)trioxatriangulenium salt: a new promising fluorophore. Ion-pair formation and aggregation in non-polar solvents
Laursen, Bo Wegge, Reynisson, J., Mikkelsen, Kurt Valentin, Bechgaard, K. & Harrit, N., 2005, In: Photochemical & Photobiological Sciences. 4, p. 568-576Research output: Contribution to journal › Journal article › Research › peer-review
- Published
A Combined Quantum Mechanics and Molecular Mechanics Approach for Simulating the Optical Properties of DNA-Stabilized Silver Nanoclusters
Liasi, Zacharias, Jensen, L. & Mikkelsen, Kurt Valentin, 2024, In: Journal of Chemical Theory and Computation. 20, 2, p. 937-945 9 p.Research output: Contribution to journal › Journal article › Research › peer-review
- 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
- 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. 194114Research output: Contribution to journal › Journal article › Research › peer-review
- 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
- 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. 4843-48Research output: Contribution to journal › Journal article › Research › peer-review
- Published
Subphthalocyanine-radiaannulene scaffold – a multi-electron acceptor and strong chromophore
Lissau, H. S., Andersen, C. L., Storm, F. E., Santella, M., Hammerich, Ole, Hansen, Thorsten, Mikkelsen, Kurt Valentin & Nielsen, Mogens Brøndsted, 2018, In: Chemical Communications. 22, p. 2763-2766 4 p., 54.Research output: Contribution to journal › Journal article › Research › peer-review
- 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
- 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
- Published
Unique determination of the cavity radius in Onsager reaction field theory
Luo, Y., Ågren, H. & Mikkelsen, Kurt Valentin, 1997, In: Chemical Physics Letters. 275, p. 145-150Research output: Contribution to journal › Journal article › Research › peer-review
- Published
Dielectric and optical properties of pure liquids by means of ab initio reaction field theory
Luo, Y., Norman, P., Ågren, H., Sylvester-Hvid, K. O. & Mikkelsen, Kurt Valentin, 1998, In: Phys. REv.. E57, p. 4778-4785Research output: Contribution to journal › Journal article › Research › peer-review
- Published
Some recent developments of high-order response theory
Luo, Y., Jonsson, D., Norman, P., Ruud, K., Vahtras, O., Minaev, B., Ågren, H., Rizzo, A. & Mikkelsen, Kurt Valentin, 1998, In: Int. J. Quant. Chem.. 70, p. 219-239Research output: Contribution to journal › Journal article › Research › peer-review
- 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
- 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
- Published
Determining molecule-particle reaction parameters
Madsen, M. S., Gross, A. & Mikkelsen, Kurt Valentin, 2011, In: International Journal of Quantum Chemistry. 111, p. 1740-1747Research output: Contribution to journal › Journal article › Research › peer-review
ID: 7494
Most downloads
-
2179
downloads
Direct probing of ion pair formation using a symmetric triangulenium dye
Research output: Contribution to journal › Journal article › Research › peer-review
Published -
293
downloads
Dalton Project: A Python platform for molecular- and electronic-structure simulations of complex systems
Research output: Contribution to journal › Journal article › Research › peer-review
Published -
265
downloads
Single-molecule detection of dihydroazulene photo-thermal reaction using break junction technique
Research output: Contribution to journal › Journal article › Research › peer-review
Published