Kurt Valentin Mikkelsen
Professor
- 2012
- 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
- 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
- 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
- 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
- 2011
- 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. 7133-7142Research output: Contribution to journal › Journal article › Research › peer-review
- 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. 29647-29679Research output: Contribution to journal › Journal article › Research › peer-review
- 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. 12025-12033Research output: Contribution to journal › Journal article › Research › peer-review
- 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. 2853-2864Research 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
- 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. 12506-12516Research output: Contribution to journal › Journal article › Research › peer-review
- Published
A Theoretical Approach to Molecular Single Electron Transistors
Olsen, S. T., Hansen, Thorsten & Mikkelsen, Kurt Valentin, 2011, In: Theoretical Chemistry Accounts. 130, p. 839-850Research output: Contribution to journal › Journal article › Research › peer-review
- 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. 904-913Research output: Contribution to journal › Journal article › Research › peer-review
- 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. 1963-1973Research output: Contribution to journal › Journal article › Research › peer-review
- 2010
- 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
- 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
- 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. 242-245Research output: Contribution to journal › Journal article › Research › peer-review
- 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. 20870–20876Research 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
Nonlinear optical properties of solvated molecules
Mikkelsen, Kurt Valentin, 2010, In: Journal of Computational Methods in Sciences and Engineering. 10, p. 1-11Research output: Contribution to journal › Journal article › Research › peer-review
- 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. 18-21Research output: Contribution to journal › Journal article › Research › peer-review
- 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. 249-256Research output: Contribution to journal › Journal article › Research › peer-review
- 2009
- 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. 285Research output: Contribution to journal › Journal article › Research › peer-review
- 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. 270-291Research 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
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
ID: 7494
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Direct probing of ion pair formation using a symmetric triangulenium dye
Research output: Contribution to journal › Journal article › Research › peer-review
Published -
289
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
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263
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Single-molecule detection of dihydroazulene photo-thermal reaction using break junction technique
Research output: Contribution to journal › Journal article › Research › peer-review
Published