Kurt Valentin Mikkelsen
Professor
- 2012
- 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
- 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
- 2011
- 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
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
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
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
- 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
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
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
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
- 2010
- 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
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
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
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
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
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
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
- 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
- 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
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
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
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
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
- 2008
- 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. 449-478Research output: Contribution to journal › Journal article › Research › peer-review
- 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. 21-30Research output: Contribution to journal › Journal article › Research › peer-review
- 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
- 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
- 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. 349-380Research output: Chapter in Book/Report/Conference proceeding › Book chapter › Research
- 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
- 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. 267-277Research output: Contribution to journal › Journal article › Research › peer-review
- 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
- 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. 129-136Research output: Contribution to journal › Journal article › Research › peer-review
- 2007
- 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. 154112Research output: Contribution to journal › Journal article › Research › peer-review
- 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. 322-328Research output: Contribution to journal › Journal article › Research › peer-review
- Published
Homogeneous Solvent Models for Linear and Nonlinear Optical Properties
Mikkelsen, Kurt Valentin, 2007, In: Computing Letters. 3, p. 315-331Research output: Contribution to journal › Journal article › Research › peer-review
- 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. 282-299Research output: Chapter in Book/Report/Conference proceeding › Book chapter › Research
- Published
Hybrid Methods for Molecular Properties
Mikkelsen, Kurt Valentin, 2007, Continuum Solvation Models in Chemical Physics. Mennucci, B. & Cammi, R. (eds.). Chichester: Wiley, p. 538-557Research output: Chapter in Book/Report/Conference proceeding › Book chapter › Research
- 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. 213-224Research output: Contribution to journal › Journal article › Research › peer-review
- 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. 135-158Research output: Contribution to journal › Journal article › Research › peer-review
- 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. 034510Research output: Contribution to journal › Journal article › Research › peer-review
- 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
- 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. 4199-4210Research output: Contribution to journal › Journal article › Research › peer-review
- Published
Theoretical Methods for Structured Environments
Mikkelsen, Kurt Valentin, 2007, AIP conference Proceedings. <Forlag uden navn>, Vol. 963. p. 350-355Research output: Chapter in Book/Report/Conference proceeding › Article in proceedings › Research › peer-review
- 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. 223-226Research output: Chapter in Book/Report/Conference proceeding › Article in proceedings › Research › peer-review
- 2006
- 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. 353-364Research output: Contribution to journal › Journal article › Research › peer-review
- 2005
- 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 molecule wired: electrostatic investigation
Hansen, Thorsten, Pedersen, T. B. & Mikkelsen, Kurt Valentin, 2005, In: Chemical Physics Letters. 405, p. 118-122Research output: Contribution to journal › Journal article › Research › peer-review
- 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. 8001-8010Research output: Contribution to journal › Journal article › Research › peer-review
- 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. 385-392Research 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
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Dalton Project: A Python platform for molecular- and electronic-structure simulations of complex systems
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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