Kurt Valentin Mikkelsen

Kurt Valentin Mikkelsen

Professor

Member of:

    ORCID: 0000-0003-4090-7697

    Publication year:
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    1 - 100 out of 302Page size: 100
    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 journal › Journal article › Research › peer-review

    3. Published

      Cluster perturbation theory IX: Perturbation series for the coupled cluster singles and doubles ground state energy

      Hillers-Bendtsen, Andreas Erbs, Jensen, F., Mikkelsen, Kurt Valentin, Olsen, J. & Jørgensen, P., 2024, In: Journal of Chemical Physics. 160, 10, 26 p., 104108.

      Research output: Contribution to journal › Journal article › Research › peer-review

    4. Published

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

      Granhøj, J., 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 journal › Journal article › Research › peer-review

    5. 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 journal › Journal article › Research › peer-review

    6. 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 journal › Journal article › Research › peer-review

    7. 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 journal › Journal article › Research › peer-review

    8. 2023
    9. 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 journal › Journal article › Research › peer-review

    10. 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 journal › Journal article › Research › peer-review

    11. 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

    12. 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

    13. 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

    14. 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

    15. 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

    16. 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 journal › Journal article › Research › peer-review

    17. 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

    18. 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 journal › Journal article › Research › peer-review

    19. 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 journal › Journal article › Research › peer-review

    20. 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

    21. 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, Fadhil 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 journal › Journal article › Research › peer-review

    22. 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 journal › Journal article › Research › peer-review

    23. 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 journal › Journal article › Research › peer-review

    24. 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 journal › Journal article › Research › peer-review

    25. 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 journal › Journal article › Research › peer-review

    26. 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 journal › Journal article › Research › peer-review

    27. 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 journal › Journal article › Research › peer-review

    28. 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 journal › Review › Research › peer-review

    29. 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 journal › Journal article › Research › peer-review

    30. 2022
    31. 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

    32. 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

    33. 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

    34. 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

    35. 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 journal › Journal article › Research › peer-review

    36. 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 journal › Journal article › Research › peer-review

    37. 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 journal › Journal article › Research › peer-review

    38. 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 journal › Journal article › Research › peer-review

    39. 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 journal › Journal article › Research › peer-review

    40. 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 journal › Journal article › Research › peer-review

    41. 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 journal › Journal article › Research › peer-review

    42. 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 journal › Journal article › Research › peer-review

    43. 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 journal › Journal article › Research › peer-review

    44. 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

    45. 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 journal › Journal article › Research › peer-review

    46. 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 journal › Journal article › Research › peer-review

    47. 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 journal › Journal article › Research › peer-review

    48. 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 journal › Journal article › Research › peer-review

    49. 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 journal › Journal article › Research › peer-review

    50. 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 journal › Journal article › Research › peer-review

    51. 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 journal › Journal article › Research › peer-review

    52. 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 journal › Journal article › Research › peer-review

    53. 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 journal › Journal article › Research › peer-review

    54. 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 journal › Journal article › Research › peer-review

    55. 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

    56. 2021
    57. Published

      Virtual screening of norbornadiene-based molecular solar thermal energy storage systems using a genetic algorithm

      Ree, Nicolai, Koerstz, M., Mikkelsen, Kurt Valentin & Jensen, Jan Halborg, 14 Nov 2021, In: Journal of Chemical Physics. 155, 18, 7 p., 184105.

      Research output: Contribution to journal › Journal article › Research › peer-review

    58. Published

      Benchmark study on the optical and thermochemical properties of the norbornadiene-quadricyclane photoswitch

      Ree, Nicolai & Mikkelsen, Kurt Valentin, 1 Sep 2021, In: Chemical Physics Letters. 779, 6 p., 138665.

      Research output: Contribution to journal › Journal article › Research › peer-review

    59. Published

      Cover Feature: Fulvalene‐Based Polycyclic Aromatic Hydrocarbon Ladder‐Type Structures: Synthesis and Properties (Chem. Eur. J. 32/2021)

      Pedersen, Viktor Bliksted Roug, Granhøj, J., Hillers‐Bendtsen, A. E., Kadziola, Anders, Mikkelsen, Kurt Valentin & Nielsen, Mogens Brøndsted, 4 Jun 2021

      Research output: Non-textual form › Sound/Visual production (digital) › Communication

    60. Published

      Simulating fullerene polyhedral formation from planar precursors

      Heuser, B., Mikkelsen, Kurt Valentin & Avery, James Emil, 21 Mar 2021, In: Physical Chemistry Chemical Physics. 23, 11, p. 6561-6573 13 p.

      Research output: Contribution to journal › Journal article › Research › peer-review

    61. Published

      Bypassing the multireference character of singlet molecular oxygen, part 1:1,4‐cyclo‐addition

      Jespersen, M. F., Jørgensen, Solvejg, Johnson, Matthew Stanley & Mikkelsen, Kurt Valentin, 15 Mar 2021, In: International Journal of Quantum Chemistry. 121, 6, 10 p., e26523.

      Research output: Contribution to journal › Journal article › Research › peer-review

    62. Published

      A QM/MM study of the conformation stability and electronic structure of the photochromic switches derivatives of DHA/VHF in acetonitrile solution

      Cardenuto, M. H., Cezar, H. M., Mikkelsen, Kurt Valentin, Sauer, Stephan P. A., Coutinho, K. & Canuto, S., 2021, In: Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy. 251, 9 p., 119434.

      Research output: Contribution to journal › Journal article › Research › peer-review

    63. Published

      Dihydroazulene‐Azobenzene‐Dihydroazulene Triad Photoswitches

      Mengots, A., Hillers-Bendtsen, Andreas Erbs, Doria, S., Kjeldal, F. Ø., Høyer, N. M., Petersen, A. U., Mikkelsen, Kurt Valentin, Di Donato, M., Cacciarini, Martina & Nielsen, Mogens Brøndsted, 2021, In: Chemistry: A European Journal. 27, 48, p. 12437-12446 10 p.

      Research output: Contribution to journal › Journal article › Research › peer-review

    64. Published

      Dynamics of nuclear recoil: QM-BOMD simulations of model systems following β-decay

      Fromsejer, R., Mikkelsen, Kurt Valentin & Hemmingsen, Lars Bo Stegeager, 2021, In: Physical Chemistry Chemical Physics. 23, 45, p. 25689–25698 10 p.

      Research output: Contribution to journal › Journal article › Research › peer-review

    65. Published

      Fulvalene‐Based Polycyclic Aromatic Hydrocarbon Ladder‐Type Structures: Synthesis and Properties

      Pedersen, Viktor Bliksted Roug, Granhøj, J., Hillers-Bendtsen, Andreas Erbs, Kadziola, Anders, Mikkelsen, Kurt Valentin & Nielsen, Mogens Brøndsted, 2021, In: Chemistry: A European Journal. 27, 32, p. 8315-8324 11 p.

      Research output: Contribution to journal › Journal article › Research › peer-review

    66. Published

      High throughput virtual screening of 230 billion molecular solar heat battery candidates

      Koerstz, M., Christensen, A. S., Mikkelsen, Kurt Valentin, Nielsen, Mogens Brøndsted & Jensen, Jan Halborg, 2021, In: PeerJ Physical Chemistry. 3, 18 p., e16.

      Research output: Contribution to journal › Journal article › Research › peer-review

    67. Published

      Investigation of the Structural and Thermochemical Properties of [2.2.2]-Bicyclooctadiene Photoswitches

      Hillers-Bendtsen, Andreas Erbs, Quant, M., Moth-Poulsen, K. & Mikkelsen, Kurt Valentin, 2021, In: Journal of Physical Chemistry A. 125, 48, p. 10330−10339 10 p.

      Research output: Contribution to journal › Journal article › Research › peer-review

    68. Published

      Promoting the thermal back reaction of vinylheptafulvene to dihydroazulene by physisorbtion on nanoparticles

      Hillers-Bendtsen, Andreas Erbs, Johansen, Magnus Bukhave & Mikkelsen, Kurt Valentin, 2021, In: Physical Chemistry Chemical Physics. 23, 22, p. 12889–12899

      Research output: Contribution to journal › Journal article › Research › peer-review

    69. 2020
    70. Published

      User-friendly interface for fast and easy construction of Dalton input files

      Holk, K., Vishart, A. L. & Mikkelsen, Kurt Valentin, 1 Oct 2020, In: Journal of Molecular Modeling. 26, 10, 9 p., 274.

      Research output: Contribution to journal › Journal article › Research › peer-review

    71. Published

      Interfacial tension in water/n-decane/naphthenic acid systems predicted by a combined COSMO-RS theory and pendant drop experimental study

      Olesen, K. B., Pedersen, A. D., Nikolajsen, L. V., Andersson, M. P., Sølling, Theis Ivan, Sauer, Stephan P. A. & Mikkelsen, Kurt Valentin, 23 Sep 2020, In: Mol. Phys.. 118, 18, 8 p., e1764645.

      Research output: Contribution to journal › Journal article › Research › peer-review

    72. Published

      Photo- and Collision-Induced Isomerization of a Charge-Tagged Norbornadiene–Quadricyclane System

      Jacovella, U., Carrascosa, E., Buntine, J. T., Ree, Nicolai, Mikkelsen, Kurt Valentin, Jevric, M., Moth-poulsen, K. & Bieske, E. J., 6 Aug 2020, In: The Journal of Physical Chemistry Letters. 11, 15, p. 6045-6050 6 p.

      Research output: Contribution to journal › Journal article › Research › peer-review

    73. Published

      Hydration of Atmospheric Molecular Clusters III: Procedure for Efficient Free Energy Surface Exploration of Large Hydrated Clusters

      Rasmussen, F. R., Kubečka, J., Besel, V., Vehkamäki, H., Mikkelsen, Kurt Valentin, Bilde, M. & Elm, J., 25 Jun 2020, In: Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory. 124, 25, p. 5253-5261 9 p.

      Research output: Contribution to journal › Journal article › Research › peer-review

    74. Published

      Dalton Project: A Python platform for molecular- and electronic-structure simulations of complex systems

      Olsen, J. M. H., Reine, S., Vahtras, O., Kjellgren, E., Reinholdt, P., Dundas, K. O. H., Li, X., Cukras, J., Ringholm, M., Hedegård, E. D., Di Remigio, R., List, N. H., Faber, R., Tenorio, B. N. C., Bast, R., Pedersen, T. B., Rinkevicius, Z., Sauer, S. P. A., Mikkelsen, K. V., Kongsted, J. & 5 others, Coriani, S., Ruud, K., Helgaker, T., Jensen, H. J. A. & Norman, P., 5 Jun 2020, In: Journal of Chemical Physics. 152, 18 p., 214115.

      Research output: Contribution to journal › Journal article › Research › peer-review

    75. Published

      The unexpected effect of aqueous ion pairs on the forbidden n → π∗ transition in nitrate

      Pedersen, P. D., Mikkelsen, Kurt Valentin & Johnson, Matthew Stanley, 28 May 2020, In: Physical Chemistry Chemical Physics. 22, 20, p. 11678-11685 8 p.

      Research output: Contribution to journal › Journal article › Research › peer-review

    76. Published

      Tuning the dihydroazulene–vinylheptafulvene couple for storage of solar energy

      Nielsen, Mogens Brøndsted, Ree, Nicolai, Mikkelsen, Kurt Valentin & Cacciarini, M., 2020, In: Russian Chemical Reviews. 89, 5, p. 573-586

      Research output: Contribution to journal › Journal article › Research › peer-review

    77. 2019
    78. Published

      Theoretical Investigation on the Control of Macrocyclic Dihydroazulene/Azobenzene Photoswitches

      Abedi, M., Papai, M., Henriksen, N. E., Moller, K. B., Nielsen, Mogens Brøndsted & Mikkelsen, Kurt Valentin, 24 Oct 2019, In: Journal of Physical Chemistry C. 123, 42, p. 25579-25584

      Research output: Contribution to journal › Journal article › Research › peer-review

    79. Published

      Synthesis of radiaannulene oligomers to model the elusive carbon allotrope 6,6,12-graphyne

      Kilde, M. D., Murray, A. H., Andersen, C. L., Storm, F. E., Schmidt, K., Kadziola, Anders, Mikkelsen, Kurt Valentin, Hampel, F., Hammerich, Ole, Tykwinski, R. R. & Nielsen, Mogens Brøndsted, 16 Aug 2019, In: Nature Communications. 10, 9 p., 3714.

      Research output: Contribution to journal › Journal article › Research › peer-review

    80. Published

      Mechanism of Photoinduced Dihydroazulene Ring-Opening Reaction

      Abedi, M., Papai, M., Mikkelsen, Kurt Valentin, Henriksen, N. E. & Moller, K. B., 18 Jul 2019, In: Journal of Physical Chemistry Letters. 10, 14, p. 3944-3949

      Research output: Contribution to journal › Letter › Research › peer-review

    81. Published

      Electronic Predissociation in the Dichloromethane Cation CH2Cl2+ Electronic State (2)A(1)

      Petersen, A. C., Koerstz, M., Mikkelsen, Kurt Valentin & Sølling, Theis Ivan, 9 May 2019, In: Journal of Physical Chemistry A. 123, 18, p. 4048-4056

      Research output: Contribution to journal › Journal article › Research › peer-review

    82. Published

      The influence of nanoparticles on the excitation energies of the photochromic dihydroazulene/vinylheptafulvene system

      Hillers-Bendtsen, Andreas Erbs, Hansen, M. H. & Mikkelsen, Kurt Valentin, 28 Mar 2019, In: Physical Chemistry Chemical Physics. 21, 12, p. 6689-6698

      Research output: Contribution to journal › Journal article › Research › peer-review

    83. Published

      Benchmarking sampling methodology for calculations of Rayleigh light scattering properties of atmospheric molecular clusters

      Joranger, T., Kildgaard, J. V., Jørgensen, Solvejg, Elm, J. & Mikkelsen, Kurt Valentin, 2019, In: Physical Chemistry Chemical Physics. 21, 31, p. 17274-17287

      Research output: Contribution to journal › Journal article › Research › peer-review

    84. Published

      Computational construction of the electronic Hamiltonian for photoinduced electron transfer and Redfield propagation

      Storm, F. E., Rasmussen, Maria Harris, Mikkelsen, Kurt Valentin & Hansen, Thorsten, 2019, In: Physical Chemistry Chemical Physics. 21, 31, p. 17366-17377

      Research output: Contribution to journal › Journal article › Research › peer-review

    85. Published

      Excited‐State Topology Modifications of the Dihydroazulene Photoswitch Through Aromaticity

      Skov, A. B., Ree, Nicolai, Gertsen, A. S., Chabera, P., Uhlig, J., Lissau, J. S., Nucci, L., Pullerits, T., Mikkelsen, Kurt Valentin, Nielsen, Mogens Brøndsted, Sølling, Theis Ivan & Hansen, Thorsten, 2019, In: ChemPhotoChem. 3, 8, p. 619-629 11 p.

      Research output: Contribution to journal › Journal article › Research › peer-review

    86. Published

      Graphical user interface for an easy and reliable construction of input files to CP2K

      Vishart, A. L., Ree, Nicolai & Mikkelsen, Kurt Valentin, 2019, In: Journal of Molecular Modeling. 25, 5, p. 1-10 115.

      Research output: Contribution to journal › Journal article › Research › peer-review

    87. Published

      Luminescence Spectroscopy of Rhodamine Homodimer Dications in Vacuo Reveals Strong Dye-Dye Interactions

      Kjaer, C., Lissau, H., Gravesen Salinas, N. K., Østergaard Madsen, A., Stockett, M. H., Storm, F. E., Holm Hansen, T., Andersen, J. U., Laursen, Bo Wegge, Mikkelsen, Kurt Valentin, Nielsen, Mogens Brøndsted & Brøndsted Nielsen, S., 2019, In: ChemPhysChem. 20, 4, p. 533-537 5 p.

      Research output: Contribution to journal › Journal article › Research › peer-review

    88. Published

      Molecular Solar Thermal Energy Storage Systems with Long Discharge Times Based on the Dihydroazulene/Vinylheptafulvene Couple

      Mogensen, J., Christensen, O., Kilde, M. D., Abildgaard, M., Metz, L., Kadziola, Anders, Jevric, M., Mikkelsen, Kurt Valentin & Nielsen, Mogens Brøndsted, 2019, In: European Journal of Organic Chemistry. 2019, 10, p. 1986-1993 8 p.

      Research output: Contribution to journal › Journal article › Research › peer-review

    89. Published

      Molecular solar thermal energy storage properties of photochromic molecules physisorbed onto nanoparticles

      Hillers-Bendtsen, Andreas Erbs, Kjeldal, F. Ø. & Mikkelsen, Kurt Valentin, 2019, In: Chemical Physics Letters. 733, p. 1-6 136661.

      Research output: Contribution to journal › Journal article › Research › peer-review

    90. Published

      Norbornadiene-dihydroazulene conjugates

      Kilde, M. D., Mansø, M., Ree, Nicolai, Petersen, A. U., Moth-Poulsen, K., Mikkelsen, Kurt Valentin & Nielsen, Mogens Brøndsted, 2019, In: Organic & Biomolecular Chemistry. 17, 33, p. 7735-7746

      Research output: Contribution to journal › Journal article › Research › peer-review

    91. Published

      Simulation framework for screening of molecular solar thermal systems in the context of a hybrid device

      Hansen, M. H., Olsen, S. T., Sylvester-Hvid, K. O. & Mikkelsen, Kurt Valentin, 2019, In: Chemical Physics. 519, p. 92-100

      Research output: Contribution to journal › Journal article › Research › peer-review

    92. Published

      The influence of gold nanoparticles on the two photon absorption of photochromic molecular systems

      Hillers-Bendtsen, Andreas Erbs & Mikkelsen, Kurt Valentin, 2019, In: Physical Chemistry Chemical Physics. 21, 34, p. 18577-18588 12 p.

      Research output: Contribution to journal › Journal article › Research › peer-review

    93. Published

      The riddle of the forbidden UV absorption of aqueous nitrate: the oscillator strength of the n → π* transition in NO3- including second order vibronic coupling

      Pedersen, P. D., Rasmussen, Maria Harris, Mikkelsen, Kurt Valentin & Johnson, Matthew Stanley, 2019, In: Physical Chemistry Chemical Physics. 21, 42, p. 23466-23472

      Research output: Contribution to journal › Journal article › Research › peer-review

    94. 2018
    95. Published

      Heterogeneous nucleation of polymorphs on polymer surfaces: polymer-molecule interactions using a heterogeneous dielectric solvation model

      Wahlberg, N., Madsen, Anders Østergaard & Mikkelsen, Kurt Valentin, 1 Jul 2018, In: Journal of Molecular Modeling. 24, 7, 16 p., 156.

      Research output: Contribution to journal › Journal article › Research › peer-review

    96. Published

      Hydration of Atmospheric Molecular Clusters: A New Method for Systematic Configurational Sampling

      Kildgaard, J. V., Mikkelsen, Kurt Valentin, Bilde, M. & Elm, J., 7 Jun 2018, In: Journal of Physical Chemistry A. 122, 22, p. 5026-5036 11 p.

      Research output: Contribution to journal › Journal article › Research › peer-review

    97. Published

      Benchmarking triplet-triplet annihilation photon upconversion schemes

      Gertsen, A. S., Koerstz Madsen, M. & Mikkelsen, Kurt Valentin, 2018, In: Physical Chemistry Chemical Physics. 20, 17, p. 12182-12192 11 p.

      Research output: Contribution to journal › Journal article › Research › peer-review

    98. Published

      Complexation of Fullerenes by Subphthalocyanine Dimers

      Gotfredsen, H., Holmstrom, T., Munoz, A. V., Storm, F. E., Tortzen, C. G., Kadziola, Anders, Mikkelsen, Kurt Valentin, Hammerich, Ole & Nielsen, Mogens Brøndsted, 2018, In: Organic Letters. 20, 18, p. 5821-5825 5 p.

      Research output: Contribution to journal › Letter › Research › peer-review

    99. Published

      Density Functional Theory Investigation on Boron Subphthalocyanine-Ferrocene Dyads

      Rasmussen, Maria Harris, Vishart, A. L., Storm, F. E. & Mikkelsen, Kurt Valentin, 2018, In: Journal of Physical Chemistry A. 122, 38, p. 7620-7627 8 p.

      Research output: Contribution to journal › Journal article › Research › peer-review

    100. Published

      Donor−Acceptor-Functionalized Subphthalocyanines for Dye-Sensitized Solar Cells

      Gotfredsen, H., Neumann, T., Storm, F. E., Muñoz, A. V., Jevric, M., Hammerich, Ole, Mikkelsen, Kurt Valentin, Freitag, M., Boschloo, G. & Nielsen, Mogens Brøndsted, 2018, In: ChemPhotoChem. 2 , 11, p. 976-985 10 p.

      Research output: Contribution to journal › Journal article › Research › peer-review

    101. 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

    102. Published

      Heterogeneous nucleation of polymorphs on polymer surfaces: polymer-molecule interactions using a Coulomb and van der Waals model

      Wahlberg, N., Madsen, Anders Østergaard & Mikkelsen, Kurt Valentin, 2018, In: Journal of Molecular Modeling. 24, 7, 20 p., 155.

      Research output: Contribution to journal › Journal article › Research › peer-review

    103. Published

      Hydration of Atmospheric Molecular Clusters II: Organic Acid–Water Clusters

      Kildgaard, J. V., Mikkelsen, Kurt Valentin, Bilde, M. & Elm, J., 2018, In: Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory. 122, 43, p. 8549–8556 8 p.

      Research output: Contribution to journal › Journal article › Research › peer-review

    104. Published

      Molecular solar thermal systems - control of light harvesting and energy storage by protonation/deprotonation

      Kilde, M. D., Arroyo, P. G., Gertsen, A. S., Mikkelsen, Kurt Valentin & Nielsen, Mogens Brøndsted, 2018, In: R S C Advances. 8, 12, p. 6356-6364 9 p.

      Research output: Contribution to journal › Journal article › Research › peer-review

    105. Published

      Multistate Photoswitches: Macrocyclic Dihydroazulene/Azobenzene Conjugates

      Vlasceanu, A., Madsen, M. K., Skov, A. B., Mikkelsen, Kurt Valentin & Nielsen, Mogens Brøndsted, 2018, In: Angewandte Chemie International Edition. 57, 21, p. 6069-6072 4 p.

      Research output: Contribution to journal › Journal article › Research › peer-review

    106. 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

    107. Published

      The influence of nanoparticles on the polarizabilities and hyperpolarizabilities of photochromic molecules

      Boye, I. M. I., Hansen, M. H. & Mikkelsen, Kurt Valentin, 2018, In: Physical Chemistry Chemical Physics. 20, 36, p. 23320-23327 8 p.

      Research output: Contribution to journal › Journal article › Research › peer-review

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