Kurt Valentin Mikkelsen

Kurt Valentin Mikkelsen

Professor

Member of:

    ORCID: 0000-0003-4090-7697

    Publication year:
    All
    201 - 300 out of 304Page size: 100
    Sort by: Title
    1. Published

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

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

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

    2. Published

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

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

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

    3. 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

    4. Published

      Photoswitchable Dihydroazulene Macrocycles for Solar Energy Storage: The Effects of Ring Strain

      Vlasceanu, A., Frandsen, B. N., Skov, A. B., Hansen, A. S., Rasmussen, M. G., Kjærgaard, Henrik Grum, Mikkelsen, Kurt Valentin & Nielsen, Mogens Brøndsted, 2017, In: The Journal of Organic Chemistry. 82, 19, p. 10398-10407 10 p.

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

    5. 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

    6. Published

      Polarizabilities of the first excited (a1Δg) and ground (X3Σg-) states of molecular oxygen

      Poulsen, T. D., Ogilby, P. R. & Mikkelsen, Kurt Valentin, 1998, In: J. Phys. Chem. A.. 102, p. 8970-8973

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

    7. Published

      Potential energy surfaces of image potential states

      Jørgensen, S., Ratner, M. A. & Mikkelsen, Kurt Valentin, 2001, In: Journal of Chemical Physics. 114, p. 3790-3799

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

    8. Published

      Predicting transport regime and local electrostatic environment from Coulomb blockade diamond sizes

      Olsen, S. T., Hansen, Thorsten & Mikkelsen, Kurt Valentin, 2017, In: Journal of Chemical Physics. 146, 10, 6 p., 104306.

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

    9. Published

      Prediction of Spin-Spin Coupling Constants in Solution based on Combined Density Functional Theory/Molecular Mechanics

      Møgelhøj, A., Aidas, K., Mikkelsen, Kurt Valentin, Sauer, Stephan P. A. & Kongsted, J., 2009, In: Journal of Chemical Physics. 130, 13, p. 134508 12 p.

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

    10. Published

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

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

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

    11. 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

    12. Published

      QM/MM-MD simulations of conjugated polyelectrolytes: a study of luminescent conjugated oligothiophenes for use as biophysical probes

      Sjöqvist, J., Linares, M., Mikkelsen, Kurt Valentin & Norman, P., 2014, In: Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory. 118, 19, p. 3419-3428 10 p.

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

    13. Published

      Quadratic response of molecules in a nonequilibrium and equilibrium solvation model: Generalizations to include both singlet and triplet perturbations

      Poulsen, T. D., Ogilby, P. R. & Mikkelsen, Kurt Valentin, 1999, In: Journal of Chemical Physics. 111, p. 2678-2685

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

    14. Published

      Quantum Nature of the Sign Preference in Ion-Induced Nucleation. Reply to Comment

      Nadykto, A., Natshed, A. A., Mikkelsen, Kurt Valentin, Yu, F. & Ruuskanen, J., 2007, In: Physical Review Letters. 98, 10, p. 109604 1 p.

      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

      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

    17. Published

      Radiative transitions of singlet oxygen: New tools, new techniques and new interpretations

      Keszthelyi, T., Weldon, D., Andersen, T. N., Poulsen, T. D., Mikkelsen, Kurt Valentin & Ogilby, P. R., 1999, In: Photochemistry and Photobiology. 70, p. 531-539

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

    18. 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

    19. Published

      Redfield Propagation of Photoinduced Electron Transfer Reactions in Vacuum and Solution

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

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

    20. Published

      Refractive index of liquid water in different solvent models

      Sylvester-Hvid, K. O., Mikkelsen, Kurt Valentin, Nymand, T. M. & Åstrand, P., 2005, In: Journal of Physical Chemistry A. 109, p. 905-914

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

    21. Published

      Refractive indices of molecules in vapor and liquid: Calculations on benzene

      Sylvester-Hvid, K. O., Mikkelsen, Kurt Valentin & Ratner, M. A., 1999, In: Journal of Physical Chemistry A. 103, p. 8447-8457

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

    22. Published

      Response theory in the multipole reaction field model for equilibrium and nonequilibrium solvation: Exact theory and the second order polarization propagator approximation

      Nielsen, C. B., Sauer, Stephan P. A. & Mikkelsen, Kurt Valentin, 2003, In: Journal of Chemical Physics. 119, p. 3849-3870

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

    23. Published

      Rovibrationally averaged magnetizability, rotational g factor, and indirect spin-spin coupling of the hydrogen fluoride molecule

      Åstrand, P. O., Ruud, K., Mikkelsen, Kurt Valentin & Helgaker, T., 1999, In: Journal of Chemical Physics. 110, p. 9463-9468

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

    24. Published

      Saturation of the third-order polarizability of carbon nanotubes characterized by a dipole interaction model

      Jensen, L., Åstrand, P. & Mikkelsen, Kurt Valentin, 2003, In: Nano Letters. 3 (5), p. 661-665

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

    25. Published

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

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

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

    26. Published

      Second harmonic generation second hyperpolarizability of water calculated using the combined coupled cluster dielectric continuum or different molecular mechanics methods

      Kongsted, J., Osted, A. I. & Mikkelsen, Kurt Valentin, 2004, In: Journal of Chemical Physics. 120, p. 3787-3798

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

    27. Published

      Self-trapping, bridge assistance, superexchange and intramolecular electron transfer: Some observations

      Todd, M. D., Mikkelsen, Kurt Valentin, Hupp, J. T. & Ratner, M. A., 1991, In: New Journal of Chemistry. 15, p. 97-105

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

    28. Published

      Semi-emprical studies of cobalamins, corrin models, and cobaloximes. The nucleotide loop does not strain the corrin ring in cobalamins

      Jensen, K. P. & Mikkelsen, Kurt Valentin, 2001, In: Inorganica Chimica Acta. 323, p. 5-15

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

    29. Published

      Shifts in Uracil: A Combined MD-QM/MM Study

      Olsen, J. M., Aidas, K., Mikkelsen, Kurt Valentin & Kongsted, J., 2010, In: Journal of Chemical Theory and Computation. 6, 1, p. 249-256

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

    30. Published

      Sign change of hyperpolarizabilities of solvated water, revised: Effects of equilibrium and nonequilibrium solvation

      Sylvester-Hvid, K. O., Mikkelsen, Kurt Valentin, Norman, P., Jonsson, D. & Ågren, H., 2004, In: Journal of Physical Chemistry A. 108, p. 8961-8965

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

    31. 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

    32. 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

    33. Published

      Single-molecule detection of dihydroazulene photo-thermal reaction using break junction technique

      Huang, C., Jevric, M., Borges, A. C., Olsen, S. T., Hamill, Joseph Martin, Zheng, J. T., Yang, Y., Rudnev, A., Baghernejad, M., Broekmann, P., Petersen, A. U., Wandlowski, T., Mikkelsen, Kurt Valentin, Solomon, Gemma C., Nielsen, Mogens Brøndsted & Hong, W., 2017, In: Nature Communications. 8, 7 p., 15436.

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

    34. Published

      Singlet sigma: The"other" singlet oxygen in solution

      Weldon, D., Poulsen, T. D., Mikkelsen, Kurt Valentin & Ogilby, P. R., 1999, In: Photochemistry and Photobiology. 70, p. 369-379

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

    35. Published

      Solar thermal energy storage in a photochromic macrocycle

      Vlasceanu, A., Broman, S. L., Hansen, A. S., Skov, A. B., Cacciarini, Martina, Kadziola, Anders, Kjærgaard, Henrik Grum, Mikkelsen, Kurt Valentin & Nielsen, Mogens Brøndsted, 2016, In: Chemistry: A European Journal. 22, 31, p. 10796-10800 5 p.

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

    36. Published

      Solvent effect of the O2(b1Σg+) → O2(a1Δg) emission spectrum

      Weldon, D., Wang, B., Poulsen, T. D., Mikkelsen, Kurt Valentin & Ogilby, P. R., 1998, In: J. Phys. Chem. A.. 102, p. 1498-1500

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

    37. Published

      Solvent effect on the n → π* electronic transition in formaldehyde: A combined coupled cluster/molecular dynamics study

      Kongsted, J., Osted, A. I., Mikkelsen, Kurt Valentin, Åstrand, P. & Christiansen, O., 2004, In: Journal of Chemical Physics. 121, p. 8435-8445

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

    38. 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

    39. Published

      Solvent effects on nuclear shieldings and spin-spin couplings of the H2Se molecule

      Åstrand, P., Mikkelsen, Kurt Valentin, Jørgensen, P., Ruud, K. & Helgaker, T., 1998, In: J. Chem. Phys.. 108, p. 2528-2537

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

    40. Published

      Solvent effects on rotatory strength tensors. 1. Theory and application of the combined coupled cluster/dielectric continuum model

      Kongsted, J., Pedersen, T. B., Osted, A. I., Hansen, A. E. & Mikkelsen, Kurt Valentin, 2004, In: Journal of Physical Chemistry A. 108, p. 3632-3641

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

    41. Published

      Solvent effects on the NMR parameters of H2S and HCN

      Mikkelsen, Kurt Valentin, Ruud, K. & Helgaker, T., 1999, In: Journal of Computational Chemistry. 20, p. 1281-1291

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

    42. Published

      Solvent effects on the O2(a1Δg)-O2(X3Σg-) radiative transition: Comments regarding charge-transfer interactions

      Poulsen, T. D., Ogilby, P. R. & Mikkelsen, Kurt Valentin, 1998, In: J. Phys. Chem. A.. 102, p. 9829-9832

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

    43. Published

      Solvent effects on the nitrogen NMR shielding and nuclear quadrupole coupling constants in 1-methyltriazoles

      Møgelhøj, A., Aidas, K., Mikkelsen, Kurt Valentin & Kongsted, J., 2008, In: Chemical Physics Letters. 460, p. 129-136

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

    44. 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

    45. Published

      Some recent developments of high-order response theory

      Luo, Y., Jonsson, D., Norman, P., Ruud, K., Vahtras, O., Minaev, B., Ågren, H., Rizzo, A. & Mikkelsen, Kurt Valentin, 1998, In: Int. J. Quant. Chem.. 70, p. 219-239

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

    46. Published

      Stepwise "Dark Photoswitching" of Photochromic Dimers in a Junction

      Olsen, S. T., Hansen, Thorsten, Nielsen, Mogens Brøndsted, Ratner, M. A. & Mikkelsen, Kurt Valentin, 2017, In: The Journal of Physical Chemistry Part C. 121, 6, p. 3163-3170 8 p.

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

    47. 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

    48. 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

    49. 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

    50. Published

      Studies of hyperpolarizabilities for para-nitroaniline in the charge-transfer state: Application of a reaction-field response method

      Larsson, P. E., Kristensen, L. M. & Mikkelsen, Kurt Valentin, 1999, In: Int. J. Quantum Chem.. 75, p. 449-456

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

    51. 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

    52. Published

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

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

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

    53. 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

    54. 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

    55. 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

    56. Published

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

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

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

    57. 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

    58. Published

      The Cotton-Mouton Effect of liquid water. Part I: The dielectric continuum model

      Ruud, K., Helgaker, T., Rizzo, A., Coriani, S. & Mikkelsen, Kurt Valentin, 1997, In: J. Chem. Phys.. 107, p. 894-901

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

    59. Published

      The Cotton-Mouton effect of liquid water. Part II. The semi-continuum model

      Ruud, K., Ågren, H., Dahle, P., Helgaker, T., Rizzo, A., Coriani, S., Koch, H., Sylvester-Hvid, K. O. & Mikkelsen, Kurt Valentin, 1998, In: J. Chem. Phys.. 108, p. 599-603

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

    60. 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

    61. 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

    62. Published

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

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

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

    63. Published

      The Magnetizability Anisotropy and Rotational g Factor of Deuterium Hydride and the Deuterium Molecule

      Åstrand, P., Ruud, K., Mikkelsen, Kurt Valentin & Helgaker, T., 1997, In: Chemical Physics Letters. 271, p. 163-166

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

    64. Published

      The QM/MM approach for wavefunctions, energies and response functions within self-consistent field and coupled cluster theories

      Kongsted, J., Osted, A. I., Mikkelsen, Kurt Valentin & Christiansen, O., 2002, In: Molecular Physics. 100, p. 1813-1828

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

    65. 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

    66. Published

      The a1 Δg → X3 Σg- transition in molecular oxygen: Interpretation of solvent effects on spectral shifts

      Poulsen, T. D., Ogilby, P. R. & Mikkelsen, Kurt Valentin, 1999, In: Journal of Physical Chemistry A. 103, p. 3418-3422

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

    67. Published

      The chemistry of Coulomb blockade diamonds for 1,4-diamino-benzene

      Olsen, S. T., Hansen, Thorsten, Kongsted, J. & Mikkelsen, Kurt Valentin, 2015, In: Chemical Physics. 459, p. 40-44 5 p.

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

    68. Published

      The combined multiconfigurational self-consistent-field/molecular mechanics wave function approach

      Poulsen, T. D., Kongsted, J., Osted, A. I., Ogilby, P. R. & Mikkelsen, Kurt Valentin, 2001, In: Journal of Chemical Physics. 115, p. 2393-2400

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

    69. Published

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

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

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

    70. Published

      The hyperpolarizability depolarization ratie of nitroanilines

      Norman, P., Luo, Y., Sylvester-Hvid, K., Mikkelsen, Kurt Valentin & Ågren, H., 1997, In: J. Chem. Phys.. 107, p. 9063-

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

    71. 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

    72. 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

    73. 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

    74. Published

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

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

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

    75. Published

      The iterative self-consistent reaction-field method: The refractive index of pure water

      Sylvester-Hvid, K. O., Mikkelsen, Kurt Valentin & Ratner, M. A., 2011, In: International Journal of Quantum Chemistry. 111, 4, p. 904-913

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

    76. Published

      The n → π electronic transition in microsolvated formaldehyde. A coupled cluster and combined coupled cluster/molecular mechanics study

      Kongsted, J., Osted, A. I., Pedersen, T. B. & Mikkelsen, Kurt Valentin, 2004, In: Journal of Physical Chemistry A. 108, p. 8624-8632

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

    77. Published

      The quest for determining one-electron redox potentials of azulene-1-carbonitriles by calculation

      Ree, Nicolai, Andersen, C. L., Kilde, M. D., Hammerich, Ole, Nielsen, Mogens Brøndsted & Mikkelsen, Kurt Valentin, 2018, In: Physical Chemistry Chemical Physics. 11, p. 7438-7446 9 p., 20.

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

    78. Published

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

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

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

    79. Published

      The static polarizability and second hyperpolarizability of fullerenes and carbon nanotubes

      Jensen, L., Åstrand, P. & Mikkelsen, Kurt Valentin, 2004, In: Journal of Physical Chemistry A. 108, p. 8795-8800

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

    80. 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

    81. 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

    82. 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

    83. 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

    84. Published

      Theoretical Methods for Structured Environments

      Mikkelsen, Kurt Valentin, 2007, AIP conference Proceedings. <Forlag uden navn>, Vol. 963. p. 350-355

      Research output: Chapter in Book/Report/Conference proceeding › Article in proceedings › Research › peer-review

    85. Published

      Theoretical Studies of Molecular Properties and Chemical Reactions in Solution

      Mikkelsen, Kurt Valentin, 1997, København: H.C.Ø.-Tryk.

      Research output: Book/Report › Doctoral thesis › Research

    86. Published

      Theoretical Study of the NMR Chemical Shift of Xe in Supercritical Condition

      Lacerda Junior, E. G., Sauer, Stephan P. A., Mikkelsen, Kurt Valentin, Coutinho, K. & Canuto, S., 2018, In: Journal of Molecular Modeling. 24, 7 p., 62.

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

    87. 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

    88. 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

    89. Published

      Theory of solvent effects on electronic spectra

      Ågren, H. & Mikkelsen, Kurt Valentin, 1991, In: Journal of Molecular Structure: THEOCHEM. 234, p. 425-67

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

    90. 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

    91. Published

      Time-resolved two-photon photomission spectroscopy of image potential states: A phenomenological approach

      Jørgensen, S., Ratner, M. A. & Mikkelsen, Kurt Valentin, 2001, In: Journal of Chemical Physics. 115, p. 4314-4321

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

    92. Published

      Towards Storage of Solar Energy in Photochromic Molecules: Benzannulation of the Dihydroazulene/Vinylheptafulvene Couple

      Skov, A. B., Petersen, J. F., Elm, J., Frandsen, B. N., Santella, M., Kilde, M. D., Kjærgaard, Henrik Grum, Mikkelsen, Kurt Valentin & Nielsen, Mogens Brøndsted, 2017, In: ChemPhotoChem. 1, 5, p. 206-212 7 p.

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

    93. 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

    94. Published

      Tracking molecular resonance forms of donor-acceptor push-pull molecules by single-molecule conductance experiments

      Lissau, H. S., Frisenda, R., Olsen, S. T., Jevric, M., Parker, C. R., Kadziola, Anders, Hansen, Thorsten, van der Zant, H. S. J., Nielsen, Mogens Brøndsted & Mikkelsen, Kurt Valentin, 2015, In: Nature Communications. 6, 8 p., 10233.

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

    95. Published

      Tuning the dihydroazulene–vinylheptafulvene couple for storage of solar energy

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

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

    96. Published

      Two-Photon Singlet Oxygen Sensitizers: Quantifying Modeling, and Optimizing the Two-Photon Absorption Cross Section

      Poulsen, T. D., Frederiksen, P. K., Jørgensen, M., Mikkelsen, Kurt Valentin & Ogilby, P. R., 2001, In: Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory. A 105, p. 11488-11495

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

    97. Published

      Two-photon Cross-sections of Photosensitizers in Vacuum, in Solution, and within Proteins

      Rehman, M., Olsen, L. & Mikkelsen, Kurt Valentin, 2007, AIP Conference Proceedings. <Forlag uden navn>, Vol. 963. p. 223-226

      Research output: Chapter in Book/Report/Conference proceeding › Article in proceedings › Research › peer-review

    98. 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

    99. Published

      Two-photon photosensitized production of singlet oxygen: Sensitizers with phenylene-ethynylene-based chromophores

      McIlroy, S. P., Cló, E., Nicolajsen, L., Frederiksen, P. K., Nielsen, C. B., Mikkelsen, Kurt Valentin, Gothelf, K. V. & Ogilby, P. R., 2005, In: Journal of Organic Chemistry. 70, p. 1134-1146

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

    100. Published

      Unique determination of the cavity radius in Onsager reaction field theory

      Luo, Y., Ågren, H. & Mikkelsen, Kurt Valentin, 1997, In: Chemical Physics Letters. 275, p. 145-150

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

    Previous 1 2 3 4 Next

    ID: 7494