Kurt Valentin Mikkelsen
Professor
- 2022
- Published
Working equation of linear response time-dependent density functional theory: First-order polarization propagator approximation
Pedersen, J. & Mikkelsen, Kurt Valentin, 2022, In: International Journal of Quantum Chemistry. 122, 11, 16 p., e26891.Research output: Contribution to journal › Journal article › Research › peer-review
- 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
- Published
Prospects of Improving Molecular Solar Energy Storage of the Norbornadiene/Quadricyclane System through Bridgehead Modifications
Hillers-Bendtsen, Andreas Erbs, Dünweber, Phillip Gustav Iuel Lunøe, Olsen, L. H. & Mikkelsen, Kurt Valentin, 5 May 2022, In: Journal of Physical Chemistry A. 126, 17, p. 2670-2676 7 p.Research output: Contribution to journal › Journal article › Research › peer-review
- Published
Quantum computing for chemical and biomolecular product design
Andersson, M. P., Jones, M. N., Mikkelsen, Kurt Valentin, You, F. & Mansouri, S. S., Jun 2022, In: Current Opinion in Chemical Engineering. 36, 10 p., 100754.Research output: Contribution to journal › Review › Research › peer-review
- Published
Calculation of electric field gradients for CdI2 in the gas phase using BOMD simulations
Fromsejer, R., Haas, H., Mikkelsen, Kurt Valentin & Hemmingsen, Lars Bo Stegeager, 16 Aug 2022, In: Chemical Physics Letters. 801, 4 p., 139704.Research output: Contribution to journal › Journal article › Research › peer-review
- 2023
- Published
A Benchmark Study of Aromaticity Indexes for Benzene, Pyridine, and the Diazines-II. Excited State Aromaticity
Pedersen, J. & Mikkelsen, Kurt Valentin, 2023, In: Journal of Physical Chemistry A. 127, 1, p. 122–130 9 p.Research output: Contribution to journal › Journal article › Research › peer-review
- Published
Calculation of electric field gradients in Cd(II) model complexes of the CueR protein metal site
O'Shea, C. A., Fromsejer, R., Sauer, Stephan P. A., Mikkelsen, Kurt Valentin & Hemmingsen, Lars Bo Stegeager, 2023, In: Physical Chemistry Chemical Physics. 25, p. 12277-12283 7 p.Research output: Contribution to journal › Journal article › Research › peer-review
- Published
Computational investigation of photoswitch conjugates for molecular solar energy storage
Elholm, J. L., Liasi, Zacharias, Mikkelsen, Marie Kathrine, Hillers-Bendtsen, Andreas Erbs & Mikkelsen, Kurt Valentin, 2023, In: Physical Chemistry Chemical Physics. 25, 33, p. 21964-21969 6 p.Research output: Contribution to journal › Journal article › Research › peer-review
- Published
Coupled cluster theory on modern heterogeneous supercomputers
Corzo, H. H., Hillers-Bendtsen, Andreas Erbs, Barnes, A., Zamani, A. Y., Pawłowski, F., Olsen, J., Jørgensen, P., Mikkelsen, Kurt Valentin & Bykov, D., 2023, In: Frontiers in Chemistry. 11, 24 p., 1154526.Research output: Contribution to journal › Journal article › Research › peer-review
- Published
Density Functional Theory Investigation on Boron-Subphthalocyanine
Storm, F. E., Hansen, Thorsten & Mikkelsen, Kurt Valentin, 2023, In: Journal of Nanosciences Research & Reports. 5, 3, p. 1-10 10 p.Research output: Contribution to journal › Journal article › Research › peer-review
ID: 7494
Most downloads
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2169
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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 -
277
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 -
262
downloads
Single-molecule detection of dihydroazulene photo-thermal reaction using break junction technique
Research output: Contribution to journal › Journal article › Research › peer-review
Published