Kurt Valentin Mikkelsen

Kurt Valentin Mikkelsen

Professor

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    ORCID: 0000-0003-4090-7697

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    1. 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

    2. 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

    3. 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

    4. 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. 322-328

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

    5. 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

    6. 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. 349-380

      Research output: Chapter in Book/Report/Conference proceeding › Book chapter › Research

    7. Published

      The Dalton quantum chemistry program system

      Aidas, K., Angeli, C., Bak, K. L., Bakken, V., Bast, R., Boman, L., Christiansen, O., Cimiraglia, R., Coriani, S., Dahle, P., Dalskov, E. K., Ekström, U., Enevoldsen, T., Eriksen, J. J., Ettenhuber, P., Fernández, B., Ferrighi, L., Fliegl, H., Frediani, L., Hald, K. & 64 others, Halkier, A., Hättig, C., Heiberg, H., Helgaker, T., Hennum, A. C., Hettema, H., Hjertenæs, E., Høst, S., Høyvik, I., Iozzi, M. F., Jansik, B., Jensen, H. J. A., Jonsson, D., Jørgensen, P., Kauczor, J., Kirpekar, S., Kjærgaard, T., Klopper, W., Knecht, S., Kobayashi, R., Koch, H., Kongsted, J., Krapp, A., Kristensen, K., Ligabue, A., Lutnæs, O. B., Melo, J. I., Mikkelsen, Kurt Valentin, Myhre, R. H., Neiss, C., Nielsen, C. B., Norman, P., Olsen, J., Olsen, J. M. H., Osted, A., Packer, M. J., Pawlowski, F., Pedersen, T. B., Provasi, P. F., Reine, S., Rinkevicius, Z., Ruden, T. A., Ruud, K., Rybkin, V., Salek, P., Samson, C. C. M., Sánchez de Merás, A., Saue, T., Sauer, Stephan P. A., Schimmelpfennig, B., Sneskov, K., Steindal, A. H., Sylvester–Hvid, K. O., Taylor, P. R., Teale, A. M., Tellgren, E. I., Tew, D. P., Thorvaldsen, A. J., Thøgersen, L., Vahtras, O., Watson, M. A., Wilson, D. J. D., Ziolkowski, M. & Ågren, H., 2014, In: Wiley Interdisciplinary Reviews: Computational Molecular Science. 4, 3, p. 269-284 16 p.

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

    8. 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. 242-245

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

    9. 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. 135-158

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

    10. 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. 8001-8010

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

    11. 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

    12. 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. 4199-4210

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

    13. 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

    14. Published

      Sulfuric acid and sulfuric acid hydrates in the gas phase: A DFT investigation

      Al Natseh, A., Nadykto, A. B., Mikkelsen, Kurt Valentin, Yu, F. & Ruuskanen, J., 2004, In: Journal of Physical Chemistry A. 108, p. 8914-8929

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

    15. 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

    16. 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. 285

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

    17. 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

    18. Published

      Dynamical Model for SN2 Reactions in Solution. The Cl- + CH3Cl →ClCH3 + Cl- Reaction

      Billing, G. D. & Mikkelsen, Kurt Valentin, 1994, In: Chemical Physics. 182, p. 249-62

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

    19. Published

      Advanced Molecular Dynamics and Chemical Kinetics

      Billing, G. D. & Mikkelsen, Kurt Valentin, 1997, England: Wiley.

      Research output: Book/Report › Book › Research

    20. 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

    21. 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

    22. 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. 213-224

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

    23. 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. 7133-7142

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

    24. 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. 29647-29679

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

    25. 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

    26. 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

    27. Published

      Fine-tuning the lifetimes and energy storage capacities of meta-stable vinylheptafulvenes via substitution at the vinyl position

      Cacciarini, M., Jevric, M., Elm, J., Petersen, A. U., Mikkelsen, Kurt Valentin & Nielsen, Mogens Brøndsted, 2016, In: R S C Advances. 6, 54, p. 49003-49010 8 p.

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

    28. Published

      Towards solar energy storage in the photochromic dihydroazulene-vinylheptafulvene system

      Cacciarini, Martina, Skov, A. B., Jevric, M., Hansen, A. S., Elm, J., Kjærgaard, Henrik Grum, Mikkelsen, Kurt Valentin & Nielsen, Mogens Brøndsted, 2015, In: Chemistry: A European Journal. 21, 20, p. 7454-7461 8 p.

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

    29. 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

    30. 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

    31. Published

      Electron and Atom Group Transfer Properties of Protein Systems

      Christensen, E. M., Conrad, L. S., Ulstrup, J. & Mikkelsen, Kurt Valentin, 1991, In: Metal Ions in Biological System. 27, p. 57-96

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

    32. Published

      Direct and Superexchange Electron Tunneling at the Adjacent and Remote Sites of Higher Plant Plastocyanins

      Christensen, H. E., Conrad, L. S., Mikkelsen, Kurt Valentin, Nielsen, M. K. & Ulstrup, J., 1990, In: Inorganic Chemistry. 29, p. 2808-16

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

    33. Published

      Effects of Tyr-83 Nitromodification and Phe-82 Phenyl Group Rotation on Electronic Transmission Coefficients at the Remote Electron-Transfer Site of Higher Plant Plastocyanins

      Christensen, H. E. M., Conrad, L. S., Mikkelsen, Kurt Valentin & Ulstrup, J., 1992, In: Journal of Physical Chemistry. 96, p. 4451-54

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

    34. 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

    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

      Coupled cluster response theory for solvated molecules in equilibrium and nonequilibrium solvation

      Christiansen, O. & Mikkelsen, Kurt Valentin, 1999, In: Journal of Chemical Physics. 110, p. 8348-8360

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

    37. Published

      A coupled-cluster solvent reaction field method

      Christiansen, O. & Mikkelsen, Kurt Valentin, 1999, In: Journal of Chemical Physics. 110, p. 1365-1375

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

    38. 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

    39. 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

    40. 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

    41. 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

    42. Published

      Assessment of density functional theory in predicting structures and free energies of reaction of atmospheric prenucleation clusters

      Elm, J., Bilde, M. & Mikkelsen, Kurt Valentin, 2012, In: Journal of Chemical Theory and Computation. 8, 6, p. 2071-2077 7 p.

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

    43. Published

      Molecular interaction of pinic acid with sulfuric acid: exploring the thermodynamic landscape of cluster growth

      Elm, J., Kurtén, T., Bilde, M. & Mikkelsen, Kurt Valentin, 2014, In: Journal of Physical Chemistry Part B: Condensed Matter, Materials, Surfaces, Interfaces & Biophysical. 118, 36, p. 7892-900 9 p.

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

    44. Published

      Obtaining enhanced circular dichroism in [4]Heterohelicenium analogues

      Elm, J., Jørgensen, J. L., Sørensen, Thomas Just, Laursen, Bo Wegge & Mikkelsen, Kurt Valentin, 2012, In: Journal of Physical Chemistry A. 116, 34, p. 8744-8752 9 p.

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

    45. Published

      Interaction of glycine with common atmospheric nucleation precursors

      Elm, J., Fard, M., Bilde, M. & Mikkelsen, Kurt Valentin, 2013, In: Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory. 117, 48, p. 12990-12997 8 p.

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

    46. 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. 12025-12033

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

    47. Published

      Computational study of the Rayleigh light scattering properties of atmospheric pre-nucleation clusters

      Elm, J., Norman, P., Bilde, M. & Mikkelsen, Kurt Valentin, 2014, In: Physical Chemistry Chemical Physics. 16, 22, p. 10883-10890 8 p.

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

    48. Published

      Gas-phase spectroscopy of a vinylheptafulvene chromophore

      Elm, J., Stockett, M., Houmøller, J., Petersen, M. Å., Mikkelsen, Kurt Valentin, Nielsen, Mogens Brøndsted & Nielsen, S. B., 2015, In: European Journal of Mass Spectrometry. 21, 3, p. 569–577 9 p.

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

    49. Published

      Computational approaches for efficiently modelling of small atmospheric clusters

      Elm, J. & Mikkelsen, Kurt Valentin, 2014, In: Chemical Physics Letters. 615, p. 26-29 4 p.

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

    50. Published

      Ambient reaction kinetics of atmospheric oxygenated organics with the OH radical: a computational methodology study

      Elm, J., Jørgensen, Solvejg, Bilde, M. & Mikkelsen, Kurt Valentin, 2013, In: Physical Chemistry Chemical Physics. 15, 24, p. 9636-9645 10 p.

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

    51. Published

      Assessment of binding energies of atmospherically relevant clusters

      Elm, J., Bilde, M. & Mikkelsen, Kurt Valentin, 2013, In: Physical Chemistry Chemical Physics. 15, 39, p. 16442-16445 4 p.

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

    52. Published

      Influence of nucleation precursors on the reaction kinetics of methanol with the OH radical

      Elm, J., Bilde, M. & Mikkelsen, Kurt Valentin, 2013, In: Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory. 117, 30, p. 6695-6701 7 p.

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

    53. Published

      Rayleigh light scattering properties of atmospheric molecular clusters consisting of sulfuric acid and bases

      Elm, J., Norman, P. & Mikkelsen, Kurt Valentin, 2015, In: Physical Chemistry Chemical Physics. 17, 24, p. 15701-15709 9 p.

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

    54. 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. 2853-2864

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

    55. Published

      Failures of TDDFT in describing the lowest intramolecular charge-transfer excitation in para-nitroaniline

      Eriksen, J. J., Sauer, Stephan P. A., Mikkelsen, Kurt Valentin, Christiansen, O., Jensen, H. J. A. & Kongsted, J., 2013, In: Molecular Physics. 111, 9-11, p. 1235-1248 14 p.

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

    56. 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

    57. 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

    58. Published

      Theory of Hyperfine Coupling Constants of Solvated Molecules. Applications involving methyl and ClO2 radicals in different solvents

      Fernandez, B., Christensen, O., Bludsky, O., Jørgensen, P. & Mikkelsen, Kurt Valentin, 1996, In: J. Chem. Phys.. 104, p. 629-35

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

    59. Published

      Two-photon photosensitized production of singlet oxygen in water

      Frederiksen, P. K., McIlroy, S. P., Nielsen, C. B., Nikolajsen, L., Skovsen, E., Jørgensen, M., Mikkelsen, Kurt Valentin & Ogilby, P. R., 2005, In: Journal of the American Chemical Society. 127, p. 255-269

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

    60. 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

    61. 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

    62. 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

    63. Published

      A DFT Study of Multimode Switching in a Combined DHA/VHF-DTE/DHB System for Use in Solar Heat Batteries

      Gertsen, A. S., Olsen, S. T., Broman, S. L., Nielsen, Mogens Brøndsted & Mikkelsen, Kurt Valentin, 2017, In: The Journal of Physical Chemistry Part C. 121, 1, p. 195-201 7 p.

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

    64. 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

    65. 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

    66. 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

    67. Published

      Thieno-Fused Subporphyrazines: A New Class of Light Harvesters

      Gotfredsen, H., Storm, F. E., Viñas Muñoz, A., Santella, M., Kadziola, Anders, Hammerich, Ole, Mikkelsen, Kurt Valentin & Nielsen, Mogens Brøndsted, 2017, In: Chemistry: A European Journal. 23, 64, p. 16194-16198 5 p.

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

    68. 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

    69. 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

    70. Published

      A phase-space method for arbitrary bimolecular gas-phase reactions: Theoretical description

      Gross, A., Mikkelsen, Kurt Valentin & Stockwell, W. R., 2001, In: International Journal of Quantum Chemistry. 84, p. 479-492

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

    71. Published

      A theoretical study of the reaction between CH3S(OH)CH3 and O2

      Gross, A., Barnes, I., Sørensen, R. M., Kongsted, J. & Mikkelsen, Kurt Valentin, 2004, In: Journal of Physical Chemistry A. 108, p. 8659-8671

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

    72. Published

      A phase-space method for arbitrary bimolecular gas-phase reactions: Application to the CH3CHO+HO and CH3OOH+HO reactions

      Gross, A., Mikkelsen, Kurt Valentin & Stockwell, W. R., 2001, In: International Journal of Quantum Chemistry. 84, p. 493-512

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

    73. 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

    74. 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

    75. Published

      Pictorial Representations of Molecular Response Tensors: Nuclear Schielding, Magnetizability, and Polarizability

      Hansen, A. E., Mikkelsen, Kurt Valentin & Bak, K. L., 1997, In: Magnetic Resonance Review. 17, p. 133-162

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

    76. Published

      Characterisation of dihydroazulene and vinylheptafulvene derivatives using Raman spectroscopy: the CN-stretching region

      Hansen, A. S., Mackeprang, K., Broman, S. L., Hansen, M. H., Gertsen, A. S., Kildgaard, J. V., Nielsen, O. F., Mikkelsen, Kurt Valentin, Nielsen, Mogens Brøndsted & Kjærgaard, Henrik Grum, 2016, In: Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy. 161, p. 70-76 7 p.

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

    77. Published

      Theoretical investigation of substituent effects on the dihydroazulene/vinylheptafulvene photoswitch: increasing the energy storage capacity

      Hansen, M. H., Elm, J., Olsen, S. T., Gejl, A. N., Storm, F. E., Frandsen, B. N., Skov, A. B., Nielsen, Mogens Brøndsted, Kjærgaard, Henrik Grum & Mikkelsen, Kurt Valentin, 2016, In: Journal of Physical Chemistry A. 120, 49, p. 9782-9793 12 p.

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

    78. 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

    79. 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. 20870–20876

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

    80. Published

      Molecular properties of molecules between electrodes

      Hansen, Thorsten & Mikkelsen, Kurt Valentin, 2004, In: Theoretical Chemistry Accounts. 111 (2-6), p. 122-131

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

    81. Published

      Frequency-dependent polarizabilities of amino acids as calculated by an electrostatic interaction model.

      Hansen, Thorsten, Jensen, L., Åstrand, P. O. & Mikkelsen, Kurt Valentin, 2005, In: Journal of Chemical Theory and Computation. 1, p. 626-633

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

    82. Published

      A molecule wired: electrostatic investigation

      Hansen, Thorsten, Pedersen, T. B. & Mikkelsen, Kurt Valentin, 2005, In: Chemical Physics Letters. 405, p. 118-122

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

    83. 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

    84. 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

    85. Published

      Synthesis of trans-(+-)-1,2,3,3a,4a,5,6,7-Octaphenyl-3aH,4aH-dicyclopenta[b,e][1,4]dithiin by Dimerisation and Further Rearrangement of the Transient 2,3,4,5-Tetraphenyl-2,4-cyclopentadiene-1-thione

      Henriksen, M., Hazell, R. G., Larsen, F. K., Schultz, T., Sylvester-Hvid, K. O., Klabunde, K. J., Mikkelsen, Kurt Valentin & Senning, A., 1998, In: Acta Chem. Scan.. 52, p. 950-957

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

    86. 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

    87. 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

    88. 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

    89. 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

    90. 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

    91. 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

    92. 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

    93. 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

    94. 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

    95. 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

    96. 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

    97. Published

      Dynamical Effects of Solvation on Norbornadiene/Quadricyclane Systems

      Hillers-Bendtsen, Andreas Erbs, Todarwal, Y., Norman, P. & Mikkelsen, Kurt Valentin, 2024, In: Journal of Physical Chemistry A. 128, 13, p. 2602-2610 9 p.

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

    98. 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

    99. 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

    100. 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

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