Kurt Valentin Mikkelsen
Professor
- 2022
- 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
- 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
- 2021
- 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
- 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
- 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 2021Research output: Non-textual form › Sound/Visual production (digital) › Communication
- 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
- 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
- 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
- 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
- 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
- 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
- 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
- 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
- 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. 12889–12899Research output: Contribution to journal › Journal article › Research › peer-review
- 2020
- 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
- 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
- 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
- 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
- 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, , 5 Jun 2020, In: Journal of Chemical Physics. 152, 18 p., 214115.Research output: Contribution to journal › Journal article › Research › peer-review
- 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
- 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. 573-586Research output: Contribution to journal › Journal article › Research › peer-review
- 2019
- 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. 25579-25584Research output: Contribution to journal › Journal article › Research › peer-review
- 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
- 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. 3944-3949Research output: Contribution to journal › Letter › Research › peer-review
- 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. 4048-4056Research output: Contribution to journal › Journal article › Research › peer-review
- 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. 6689-6698Research output: Contribution to journal › Journal article › Research › peer-review
- 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. 17274-17287Research output: Contribution to journal › Journal article › Research › peer-review
- 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. 17366-17377Research output: Contribution to journal › Journal article › Research › peer-review
- 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
- 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
- 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
- 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
- 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
- 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. 7735-7746Research output: Contribution to journal › Journal article › Research › peer-review
- 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. 92-100Research output: Contribution to journal › Journal article › Research › peer-review
- 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
- 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. 23466-23472Research output: Contribution to journal › Journal article › Research › peer-review
- 2018
- 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
- 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
- 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
- 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
- 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
- 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
- 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
- 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
- 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
- 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
- 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
- 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
- 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
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
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277
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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
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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