Kurt Valentin Mikkelsen

Kurt Valentin Mikkelsen

Professor

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    ORCID: 0000-0003-4090-7697

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    1. Published

      2,6,10-Tris(dialkylamino)trioxatriangulenium salt: a new promising fluorophore. Ion-pair formation and aggregation in non-polar solvents

      Laursen, Bo Wegge, Reynisson, J., Mikkelsen, Kurt Valentin, Bechgaard, K. & Harrit, N., 2005, In: Photochemical & Photobiological Sciences. 4, p. 568-576

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

    2. 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

    3. Published

      A CC2 dielectric continuum model and a CC2 molecular mechanics model

      Osted, A. I., Kongsted, J., Mikkelsen, Kurt Valentin & Christiansen, O., 2003, In: Molecular Physics. 101, p. 2055-2071

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

    4. 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

    5. 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

    6. Published

      A Dynamic Description of the Effects of Solvent Motion in Electron Transfer Reactions

      Mikkelsen, Kurt Valentin, 1991, In: Zeitschrift fur Physikalische Chemie. 170, p. 129-42

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

    7. Published

      A Multipole Multiconfigurational Self-Consistent Reaction Field Method for Calculating Magnetic Properties of Solvated Molecules

      Mikkelsen, Kurt Valentin, Jørgensen, P., Ruud, K. & Helgaker, T., 1997, In: J. Chem. Phys.. 106, p. 1070-

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

    8. 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

    9. Published

      A New and Rigorous Method for Calculating Intramolecular Reorganization Energies for Electron-Transfer Reactions: Applied for Self-Exchange Reactions Involving Alkyl and Benzyl Radicals

      Mikkelsen, Kurt Valentin, Pedersen, S. U., Lund, H. & Swanstrøm, P., 1991, In: Journal of Physical Chemistry. 95, p. 8892-99

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

    10. 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

    11. Published

      A Study of Electrocyclic Reactions in a Molecular Junction: Mechanistic and Energetic Requirements for Switching in the Coulomb Blockade Regime

      Olsen, S. T., Nielsen, Mogens Brøndsted, Hansen, Thorsten, Ratner, M. A. & Mikkelsen, Kurt Valentin, 2017, In: ChemPhysChem. 18, 12, p. 1517-1525 9 p.

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

    12. Published

      A Theoretical Approach to Molecular Single Electron Transistors

      Olsen, S. T., Hansen, Thorsten & Mikkelsen, Kurt Valentin, 2011, In: Theoretical Chemistry Accounts. 130, p. 839-850

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

    13. Published

      A Theoretical Study of Solvent Effects on Radiative Deactivation of Singlet Molecular Oxygen (1Δg O2)

      Mikkelsen, Kurt Valentin & Ågren, H., 1990, In: Journal of Physical Chemistry. 94, p. 6220-27

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

    14. 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

    15. Published

      A coupled cluster study of the oriented circular dichroism of the n → π* electronic transition in cyclopropanone and natural optical active related structures

      Kongsted, J., Hansen, A. E., Pedersen, T. B., Osted, A. I., Mikkelsen, Kurt Valentin & Christiansen, O., 2004, In: Chemical Physics Letters. 391, p. 259-266

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

    16. 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

    17. Published

      A dipole interaction model for the molecular second hyperpolarizability

      Jensen, L., Sylvester-Hvid, K. O., Mikkelsen, Kurt Valentin & Åstrand, P., 2003, In: Journal of Physical Chemistry A. 107, p. 2270-2276

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

    18. Published

      A hybrid density functional theory/molecular mechanics approach for linear response properties in heterogeneous environments

      Rinkevicius, Z., Li, X., Sandberg, J. A. R., Mikkelsen, Kurt Valentin & Agren, H., 2014, In: Journal of Chemical Theory and Computation. 10, 3, p. 989-1003 15 p.

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

    19. 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

    20. Published

      A multipole second order Møller-Plesset solvent reaction field method

      Nielsen, C. B., Mikkelsen, Kurt Valentin & Sauer, Stephan P. A., 2001, In: Journal of Chemical Physics. 114, p. 7753-7760 8 p.

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

    21. 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

    22. 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

    23. Published

      A quantum mechanical method for calculating nonlinear optical properties of condensed phase molecules coupled to a molecular mechanics field: A quadratic multiconfigurational self-consistent-field/molecular mechanics response method

      Poulsen, T. D., Ogilby, P. R. & Mikkelsen, Kurt Valentin, 2001, In: Journal of Chemical Physics. 115, p. 7843-7851

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

    24. Published

      A quantum mechanical/molecular mechanical approach to the investigation of particle-molecule interactions

      Sloth, M., Bilde, M. & Mikkelsen, Kurt Valentin, 2003, In: Journal of Chemical Physics. 118, p. 10085-10092

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

    25. 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

    26. 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

    27. Published

      Advanced Molecular Dynamics and Chemical Kinetics

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

      Research output: Book/Report › Book › Research

    28. 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

    29. Published

      An atomic capacitance-polarizability model for the calculation of molecular dipole mements and polarizabilities

      Jensen, L., Aastrand, P. O. & Mikkelsen, Kurt Valentin, 2001, In: International Journal of Quantum Chemistry. 84, p. 513-522

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

    30. Published

      Aromaticity-controlled energy storage capacity of the dihydroazulene-vinylheptafulvene photochromic system

      Skov, A. B., Broman, S. L., Gertsen, A. S., Elm, J., Jevric, M., Cacciarini, Martina, Kadziola, Anders, Mikkelsen, Kurt Valentin & Nielsen, Mogens Brøndsted, 2016, In: Chemistry: A European Journal. 22, 41, p. 14567-14575 9 p.

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

    31. 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

    32. 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

    33. Published

      Atomic charges of the water molecule and the water dimer

      Åstrand, P., Mikkelsen, Kurt Valentin, Ruud, K. & Helgaker, T., 1998, In: J. Phys. Chem.. A 102, p. 7686-7691

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

    34. Published

      Atomic magnetizability tensors of benzene and the flouro- and chlorobenzenes

      Åstrand, P. & Mikkelsen, Kurt Valentin, 1998, In: Magnetic Resonance in Chemistry. 36, p. 92

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

    35. Published

      Azulenium chemistry: towards new derivatives of photochromic dihydroazulenes

      Petersen, A. U., Jevric, M., Elm, J., Olsen, S. T., Tortzen, C., Kadziola, Anders, Mikkelsen, Kurt Valentin & Nielsen, Mogens Brøndsted, 2016, In: Organic & Biomolecular Chemistry. 14, 8, p. 2403-2412 10 p.

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

    36. Published

      Basis Set and Nuclear Relaxation Effects in Hole and Electron Transfer in a Water Dimer System

      Todd, M. D. & Mikkelsen, Kurt Valentin, 1998, In: Dalton Transactions (Print Edition). 52, p. 864

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

    37. Published

      Benchmark Study of the Structural and Thermochemical Properties of a Dihydroazulene/Vinylheptafulvene Photoswitch

      Koerstz, M., Elm, J. & Mikkelsen, Kurt Valentin, 2017, In: Journal of Physical Chemistry A. 121, 16, p. 3148-3154 7 p.

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

    38. 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

    39. 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

    40. 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

    41. Published

      Boron subphthalocyanine based molecular triad systems for the capture of solar energy

      Storm, F. E., Olsen, S. T., Hansen, Thorsten, De Vico, L., Jackson, N. E., Ratner, M. A. & Mikkelsen, Kurt Valentin, 2016, In: Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory. 120, 39, p. 7694-7703 10 p.

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

    42. 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

    43. Published

      Calculated two-photon electronic transitions in sulfuric acid and its atmospheric relevance

      Mogensen, D., Mikkelsen, Kurt Valentin & Kjærgaard, Henrik Grum, 2010, In: Chemical Physics Letters. 498, p. 18-21

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

    44. Published

      Calculation of Nuclear Shielding Constants and Magnetizabilities of the Hydrogen Fluoride Molecule

      Åstrand, P. & Mikkelsen, Kurt Valentin, 1996, In: J. Chem. Phys.. 104, p. 648-53

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

    45. 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

    46. 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

    47. Published

      Calculations of Intramolecular Reorganization Energies for Electron-Transfer Reactions Involving Organic Systems

      Jacobsen, S., Mikkelsen, Kurt Valentin & Pedersen, S. U., 1996, In: J. Phys. Chem.. 100, p. 7411-17

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

    48. 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

    49. 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

    50. Published

      Charge-resonance excitations in symmetric molecules - Comparison of linear response DFT with CC3 for the excited states of a model dimer

      Kuhlman, T., Mikkelsen, Kurt Valentin, Møller, K. B. & Sølling, Theis Ivan, 2009, In: Chemical Physics Letters. 478, p. 127-131

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

    51. 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

    52. 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

    53. 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

    54. 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

    55. Published

      Collision induced electronic transitions in complexes between benzone and molecular oxugen

      Minaer, B. F., Mikkelsen, Kurt Valentin & Ågren, H., 1997, In: Chemical Physics. 220, p. 79-

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

    56. 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

    57. 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

    58. 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

    59. Published

      Computational assignment of redox states to Coulomb blockade diamonds

      Olsen, S. T., Arcisauskaite, V., Hansen, Thorsten, Kongsted, J. & Mikkelsen, Kurt Valentin, 2014, In: Physical Chemistry Chemical Physics. 16, 33, p. 17473-17478 6 p.

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

    60. 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

    61. 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

    62. Published

      Computational methodology study of the optical and thermochemical properties of a molecular photoswitch

      Olsen, S. T., Elm, J., Storm, F. E., Gejl, A. N., Hansen, A. S., Hansen, M. H., Nikolajsen, J. R., Nielsen, Mogens Brøndsted, Kjærgaard, Henrik Grum & Mikkelsen, Kurt Valentin, 2015, In: Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory. 119, 5, p. 896−904 9 p.

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

    63. Published

      Computational quantum chemistry: A new approach to atmospheric nucleation

      Nadykto, A. B., Al Natsheh, A., Yu, F., Mikkelsen, Kurt Valentin & Herb, J., 2008, In: Advances in Quantum Chemistry. 55, p. 449-478

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

    64. 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

    65. Published

      Computational study of the effect of glyoxal-sulfate clustering on the Henry's Law coefficient of glyoxal

      Kurtén, T., Elm, J., Prisle, N. L., Mikkelsen, Kurt Valentin, Kampf, C. J., Waxman, E. M. & Volkamer, R., 2015, In: Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory. 119, 19, p. 4509-4514 6 p.

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

    66. Published

      Controlling two-step multimode switching of Dihydroazulene photoswitches

      Petersen, A. U., Broman, S. L., Olsen, S. T., Hansen, A. S., Du, L., Kadziola, Anders, Hansen, Thorsten, Kjærgaard, Henrik Grum, Mikkelsen, Kurt Valentin & Nielsen, Mogens Brøndsted, 2015, In: Chemistry: A European Journal. 21, 10, p. 3968-3977 10 p.

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

    67. 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

    68. Published

      Coupled cluster calculations of the optical rotation of S-propylene oxide in gas phase and solution

      Kongsted, J., Pedersen, T. B., Strange, M., Osted, A. I., Hansen, A. E., Mikkelsen, Kurt Valentin, Pawlowski, F., Jørgensen, P. & Hättig, C., 2005, In: Chemical Physics Letters. 401, p. 385-392

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

    69. 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

    70. 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

    71. Published

      Coupled cluster/molecular mechanics method: Implementation and application to liquid water

      Kongsted, J., Osted, A. I. & Mikkelsen, Kurt Valentin, 2003, In: Journal of Physical Chemistry A. 107, p. 2578-2588

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

    72. 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

    73. Published

      Cubic optical response of molecules in a nonequilibrium and equilibrium solvation model

      Sylvester-Hvid, K. O., Mikkelsen, Kurt Valentin, Norman, P. & Agren, H., 1999, In: Journal of Physical Chemistry A. 103, p. 8375-8383

      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

      Dark photoswitching induces Coulomb blockade diamond collapse

      Olsen, S. T., Hansen, Thorsten & Mikkelsen, Kurt Valentin, 2015, In: The Journal of Physical Chemistry Part C. 119, 27, p. 14829-14833 5 p.

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

    76. 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

    77. 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

    78. 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

    79. Published

      Density Functional Theory Study of the Solvent Effects on Systematically Substituted Dihydroazulene/Vinylheptafulvene Systems: Improving the Capability of Molecular Energy Storage

      Ree, Nicolai, Hansen, M. H., Gertsen, A. S. & Mikkelsen, Kurt Valentin, 2017, In: Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory. 121, 46, p. 8856-8865 10 p.

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

    80. Published

      Density functional self-consistent quantum mechanics/molecular mechanics theory for linear and nonlinear molecular properties: Applications to solvated water and formaldehyde

      Nielsen, C. B., Christiansen, O., Mikkelsen, Kurt Valentin & Kongsted, J., 2007, In: Journal of Chemical Physics. 126, 15, p. 154112

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

    81. Published

      Determination of rate constants for the uptake process involving SO2 and an aerosol particle. A quantum mechanics/molecular mechanics and quantum statistical investigation

      Madsen, M. S., Gross, A., Falsig, H., Kongsted, J., Osted, A., Mikkelsen, Kurt Valentin & Christiansen, O., 2008, In: Chemical Physics. 348, p. 21-30

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

    82. Published

      Determining molecule-particle reaction parameters

      Madsen, M. S., Gross, A. & Mikkelsen, Kurt Valentin, 2011, In: International Journal of Quantum Chemistry. 111, p. 1740-1747

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

    83. 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

    84. Published

      Dialkylated Dihydroazulene and Vinylheptafulvene Derivatives - Synthesis and Switching Properties

      Lubrin, N. C. M., Vlasceanu, A., Frandsen, B. N., Skov, A. B., Kilde, M. D., Mikkelsen, Kurt Valentin & Nielsen, Mogens Brøndsted, 2017, In: European Journal of Organic Chemistry. 20, p. 2932-2939 8 p.

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

    85. Published

      Dielectric and optical properties of pure liquids by means of ab initio reaction field theory

      Luo, Y., Norman, P., Ågren, H., Sylvester-Hvid, K. O. & Mikkelsen, Kurt Valentin, 1998, In: Phys. REv.. E57, p. 4778-4785

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

    86. 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

    87. Published

      Dipole and quadrupole moments of liquid water calculated within the coupled cluster/molecular mechanics method

      Kongsted, J., Osted, A. I., Mikkelsen, Kurt Valentin & Christiansen, O., 2002, In: Chemical Physics Letters. 364, p. 379-386

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

    88. 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

    89. Published

      Direct probing of ion pair formation using a symmetric triangulenium dye

      Westerlund, A. R. F., Elm, J., Jørgensen, J. L., Carlsson, N., Thyrhaug, E., Åkerman, B., Sørensen, Thomas Just, Mikkelsen, Kurt Valentin & Laursen, Bo Wegge, 2011, In: Photochemical & Photobiological Sciences. 10, p. 1963-1973

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

    90. 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

    91. 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

    92. Published

      Dynamical model for SN2 reactions in microsolution: The Cl-+CH3Cl ¿: ClCH3+Cl- reaction. Molecular dynamics simulation of reaction clusters

      Nymand, T., Mikkelsen, Kurt Valentin, Astrand, P. O. & Billing, G. D., 1999, In: Dalton Transactions (Print Edition). 53, p. 1043-1053

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

    93. 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

    94. Published

      Effect of molecular structure and hydration on the uptake of gas-phase sulfuric acid by charged clusters/ultrafine particles

      Nadykto, A. B., Natsheh, A. A., Yu, F., Mikkelsen, Kurt Valentin & Ruuskanen, J., 2004, In: Aerosol Science and Technology. 38, p. 349-353

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

    95. 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

    96. 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

    97. Published

      Electric and magnetic properties of the nitroethene molecule

      Åstrand, P., Ruud, K., Mikkelsen, Kurt Valentin & Helgaker, T., 1997, In: Mol. Phys.. 92, p. 89-96

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

    98. Published

      Electric field gradients of water: A systematic investigation of basis set, electron correlation, and rovibrational effects

      Olsen, L., Christiansen, O., Hemmingsen, L., Sauer, Stephan P. A. & Mikkelsen, Kurt Valentin, 2002, In: Journal of Chemical Physics. 116, p. 1424-1434

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

    99. 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

    100. Published

      Electron self-exchange in azurin: calculation of the superexchange electron tunneling rate

      Mikkelsen, Kurt Valentin, Skov, L. K., Nar, H. & Farver, O., 15 Jun 1993, In: Proceedings of the National Academy of Sciences of the United States of America. 90, 12, p. 5443-5 3 p.

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

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