Kurt Valentin Mikkelsen

Kurt Valentin Mikkelsen

Professor

Member of:


    1. 2024
    2. 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 journalJournal articlepeer-review

    3. Published

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

      Granhøj, Jeppe, 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 journalJournal articlepeer-review

    4. 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 journalJournal articlepeer-review

    5. Accepted/In press

      Structure–Property Relationships with Functionalized Subphthalocyanines: Toward Photovoltaic Devices More Stable to Photooxidative Degradation Mediated by Singlet Oxygen

      Aryal, U. K., Atajanov, R., Broløs, L., El-Sayed, A. A., Henke, P., Jespersen, M. F., Langhorn, L. M., Madsen, M., Martos, D. G., Mikkelsen, Kurt Valentin, Mogensen, J., Nielsen, Mogens Brøndsted, Ogilby, P. R., Rasmussen, M. G., Rindom, Cecilie & Turkovic, V., 2024, (Accepted/In press) In: Advanced Functional Materials.

      Research output: Contribution to journalJournal articlepeer-review

    6. Published

      Tensor Hypercontraction of Cluster Perturbation Theory: Quartic Scaling Perturbation Series for the Coupled Cluster Singles and Doubles Ground-State Energies

      Hillers-Bendtsen, Andreas Erbs, Mikkelsen, Kurt Valentin & Martinez, T. J., 2024, In: Journal of Chemical Theory and Computation. 20, 5, p. 1932-1943 12 p.

      Research output: Contribution to journalJournal articlepeer-review

    7. 2023
    8. Published

      Theoretical Investigations of Dye-Sensitized Solar Cells

      Chen, Jing, Vishart, A. L., Sauer, Stephan P. A. & Mikkelsen, Kurt Valentin, 8 Aug 2023, In: Journal of Nanotechnology and Nanomaterials. 4, 2, p. 38-54 17 p.

      Research output: Contribution to journalJournal articlepeer-review

    9. 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 journalJournal articlepeer-review

    10. 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 journalJournal articlepeer-review

    11. 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 journalJournal articlepeer-review

    12. 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 journalJournal articlepeer-review

    13. 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 journalJournal articlepeer-review

    14. 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 journalJournal articlepeer-review

    15. Published

      Device engineering of organic solar cells based on a boron subphthalocyanine electron donor molecule

      Ahmadpour, M., Prete, M., Aryal, U. K., Petersen, A. U., Ahmad, M., Rubahn, H. G., Jespersen, M. F., Mikkelsen, Kurt Valentin, Turkovic, V., Nielsen, Mogens Brøndsted & Madsen, M., 2023, In: JPhys Materials. 6, 1, 8 p., 014008.

      Research output: Contribution to journalJournal articlepeer-review

    16. 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 journalJournal articlepeer-review

    17. 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 journalJournal articlepeer-review

    18. 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 journalJournal articlepeer-review

    19. 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 journalJournal articlepeer-review

    20. 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, F. 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 journalJournal articlepeer-review

    21. 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 journalJournal articlepeer-review

    22. 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 journalJournal articlepeer-review

    23. 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 journalJournal articlepeer-review

    24. Published

      Searching the Chemical Space of Bicyclic Dienes for Molecular Solar Thermal Energy Storage Candidates

      Hillers-Bendtsen, Andreas Erbs, Elholm, J. L., Obel, O. B., Hölzel, H., Moth-Poulsen, K. & Mikkelsen, Kurt Valentin, 2023, In: Angewandte Chemie - International Edition. 62, 40, 8 p., e202309543.

      Research output: Contribution to journalJournal articlepeer-review

    25. Published

      Solvent-Induced Symmetry Breaking of the Photoinduced Charge Transfer Dynamics in the Bridged Perylene Dimer

      Ekstrøm, E. T., Pedersen, J. & Mikkelsen, Kurt Valentin, 2023, In: The journal of physical chemistry. A. 127, 45, p. 9601-9611 11 p.

      Research output: Contribution to journalJournal articlepeer-review

    26. Published

      The Effects of Solvent Dynamics on the Back Reaction of Solar-Thermal Energy Storage Systems

      Kjeldsen, Ida Lützen Hoff, Høvring, J. F., Hillers-Bendtsen, Andreas Erbs & Mikkelsen, Kurt Valentin, 2023, In: Journal of Physical Chemistry A. 127, 34, p. 7058-7069 12 p.

      Research output: Contribution to journalJournal articlepeer-review

    27. Published

      The Switching Mechanisms of Dihydroazulene /Vinylheptafulvene Photo-/Thermoswitches

      Gertsen , A. S. & Mikkelsen, Kurt Valentin, 2023, In: Japan Journal of Research. 4, 6, 10 p.

      Research output: Contribution to journalReviewpeer-review

    28. Published

      The influence of silver and copper nanoparticles on the optical properties of photochromic molecules

      Kjeldal, F. Ø., Hillers-Bendtsen, Andreas Erbs & Mikkelsen, Kurt Valentin, 2023, In: Nanosci Nanotechnol . 2, 16 p., 1018 .

      Research output: Contribution to journalJournal articlepeer-review

    29. 2022
    30. 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 journalJournal articlepeer-review

    31. 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 journalReviewpeer-review

    32. 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 journalJournal articlepeer-review

    33. 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 journalJournal articlepeer-review

    34. Published

      A Neural Network Approach for Property Determination of Molecular Solar Cell Candidates

      Christensen, Oliver, Schlosser, Rasmus Dalsgaard, Nielsen, R. B., Johansen, J., Koerstz, M., Jensen, Jan Halborg & Mikkelsen, Kurt Valentin, 2022, In: Journal of Physical Chemistry A. 126, 10, p. 8 1681 p.

      Research output: Contribution to journalJournal articlepeer-review

    35. Published

      A benchmark study of aromaticity indexes for benzene, pyridine and the diazines – I. Ground state aromaticity

      Pedersen, J. & Mikkelsen, Kurt Valentin, 2022, In: RSC Advances. 12, 5, p. 2830-2842 13 p.

      Research output: Contribution to journalJournal articlepeer-review

    36. Published

      Cluster perturbation theory. VI. Ground-state energy series using the Lagrangian

      Høyer, N. M., Kjeldal, F. Ø., Hillers-Bendtsen, Andreas Erbs, Mikkelsen, Kurt Valentin, Olsen, J. & Jørgensen, P., 2022, In: Journal of Chemical Physics. 157, 2, 29 p., 024106.

      Research output: Contribution to journalJournal articlepeer-review

    37. Published

      Cluster perturbation theory. VII. The convergence of cluster perturbation expansions

      Olsen, J., Hillers-Bendtsen, Andreas Erbs, Kjeldal, F. Ø., Høyer, N. M., Mikkelsen, Kurt Valentin & Jørgensen, P., 2022, In: Journal of Chemical Physics. 157, 2, 28 p., 024107.

      Research output: Contribution to journalJournal articlepeer-review

    38. Published

      Cluster perturbation theory. VIII. First order properties for a coupled cluster state

      Hillers-Bendtsen, Andreas Erbs, Høyer, N. M., Kjeldal, F. Ø., Mikkelsen, Kurt Valentin, Olsen, J. & Jørgensen, P., 2022, In: Journal of Chemical Physics. 157, 2, 33 p., 024108.

      Research output: Contribution to journalJournal articlepeer-review

    39. Published

      Density Functional Theory Study of Carbamoyl-Substituted Dihydroazulene/Vinylheptafulvene Derivatives and Solvent Effects

      Christensen, Oliver, Nielsen, L. E., Johansen, J., Holk, K., Udmark, J., Nielsen, Mogens Brøndsted, Cacciarini, Martina & Mikkelsen, Kurt Valentin, 2022, In: Journal of Physical Chemistry C. 126, 10, p. 4815-4825 11 p.

      Research output: Contribution to journalJournal articlepeer-review

    40. Published

      Electric Properties of Photochromic Molecules Physisorbed on Silver and Copper Nanoparticles

      Hillers-Bendtsen, Andreas Erbs, Kjeldal, F. Ø. & Mikkelsen, Kurt Valentin, 2022, In: Journal of Physical Chemistry A. 126, 20, p. 3145–3156 12 p.

      Research output: Contribution to journalJournal articlepeer-review

    41. 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 journalJournal articlepeer-review

    42. 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 journalJournal articlepeer-review

    43. 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 journalJournal articlepeer-review

    44. 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 journalJournal articlepeer-review

    45. 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 journalJournal articlepeer-review

    46. 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 journalJournal articlepeer-review

    47. Published

      Optimization of the thermochemical properties of the norbornadiene/quadricyclane photochromic couple for solar energy storage using nanoparticles

      Hillers-Bendtsen, Andreas Erbs, Kjeldal, F. Ø., Høyer, N. M. & Mikkelsen, Kurt Valentin, 2022, In: Physical Chemistry Chemical Physics. 24, p. 5506–5521 18 p.

      Research output: Contribution to journalJournal articlepeer-review

    48. Published

      Perturbation of the UV transitions of formaldehyde by TiO2 photocatalysts and Aun nanoclusters

      Høyer, N. M., Johnson, Matthew Stanley & Mikkelsen, Kurt Valentin, 2022, In: Physical Chemistry Chemical Physics. 24, 18, p. 11395-11411 17 p.

      Research output: Contribution to journalJournal articlepeer-review

    49. Published

      Redfield Propagation of Photoinduced Electron Transfer Reactions in Vacuum and Solution

      Pedersen, J., Rasmussen, Maria Harris & Mikkelsen, Kurt Valentin, 2022, In: Journal of Chemical Theory and Computation. 18, 12, p. 7052−7072 21 p.

      Research output: Contribution to journalJournal articlepeer-review

    50. Published

      Subphthalocyanine–triangulene dyads: Property tuning for light-harvesting device applications

      Rasmussen, M. G., Jespersen, M. F., Blacque, O., Mikkelsen, Kurt Valentin, Juríček, M. & Nielsen, Mogens Brøndsted, 2022, In: Energy Science and Engineering. 10, 5, p. 1752–1762 11 p.

      Research output: Contribution to journalJournal articlepeer-review

    51. Published

      Synthesis, characterization and computational evaluation of bicyclooctadienes towards molecular solar thermal energy storage

      Quant, M., Hillers-Bendtsen, Andreas Erbs, Ghasemi, S., Erdelyi, M., Wang, Z., Muhammad, L. M., Kann, N., Mikkelsen, Kurt Valentin & Moth-poulsen, K., 2022, In: Chemical Science. 13, 3, p. 834–841 8 p.

      Research output: Contribution to journalJournal articlepeer-review

    52. Published

      The effects of solvation on the back reaction and storage capabilities of solar thermal energy storage systems

      Kjeldsen, Ida Lützen Hoff, Høvring, J. F., Von Buchwald, T. J., Hillers-Bendtsen, Andreas Erbs & Mikkelsen, Kurt Valentin, 2022, In: Physical Chemistry Chemical Physics. 24, 9, p. 5564–5577 14 p.

      Research output: Contribution to journalJournal articlepeer-review

    53. Published

      Theoretical Investigation of OPV5’s Transport Properties in the Coulomb Blockade Regime

      Prestholm, I., Olsen, S. T., Hansen, Thorsten & Mikkelsen, Kurt Valentin, 2022, In: Chemical Engineering & Process Techniques. 7, 1, 7 p., 1064.

      Research output: Contribution to journalJournal articlepeer-review

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