Kurt Valentin Mikkelsen

Research output

Research output per year 1990 1997 1998 1999 2001 2003 2004 2005 2007 2008 2011 2014 2015 2016 2017 2018 2019 2019

• 219 Journal article
• 4 Book chapter
• 2 Article in proceedings
• 2 Letter
• 3 More
  • 1 Book
  • 1 Doctoral thesis
  • 1 Conference abstract in proceedings

Research output per year

Research output per year

Search results

• 2009

  Molecular mechanics interaction models for optical electronic properties

  Jensen, L., Åstrand, P-O. & Mikkelsen, K. V., 2009, In: Journal of Computational and Theoretical Nanoscience. 6, p. 270-291

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

  6 Citations (Scopus)

• On the accurate calculation of polarizabilities and second hyperpolarizabilities of polyacetylene oligomer chains using the Coulomb-attenuating CAM-B3LYP density functional

  Limacher, P., Mikkelsen, K. V. & Lüthi, H. P., 2009, In: Journal of Chemical Physics. 130, p. 194114

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

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

  Møgelhøj, A., Aidas, K., Mikkelsen, K. V., Sauer, S. 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

  41 Citations (Scopus)
• 2008

  Computational quantum chemistry: A new approach to atmospheric nucleation

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

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

  37 Citations (Scopus)

• 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, K. V. & Christiansen, O., 2008, In: Chemical Physics. 348, p. 21-30

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

  5 Citations (Scopus)

• From Molecules to Droplets

  Gross, A., Nielsen, O. J. & Mikkelsen, K. V., 2008, In: Advances in Quantum Chemistry. 55, p. 355-385 31 p.

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

  4 Citations (Scopus)

• Linear Response Theory in Connection to Density Functional Theory/Molecular Dynamics and Coupled Cluster/Molecular Dynamics Methods

  Aidas, K., Kongsted, J. & Mikkelsen, K. V., 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

• NMR and PAC Properties of Heavy Metal Ions in Proteins: A Theoretical Study

  Rud-Petersen, K., Mikkelsen, K. V., Sauer, S. P. A. & Hemmingsen, L. B. S., 2008, EUROBIC9: 9th European Biological Inorganic Chemistry Conference. Cebrat, M., Kulon, K. & Luczkowski, M. (eds.). p. 290 1 p.

  Research output: Chapter in Book/Report/Conference proceeding › Conference abstract in proceedings › Research

• On the Accuracy of Density Functional Theory to Predict Shifts in Nuclear Magnetic Resonance Shielding Constants due to Hydrogen Bonding

  Kongsted, J., Aidas, K., Mikkelsen, K. V. & Sauer, S. P. A., 2008, In: Journal of Chemical Theory and Computation. 4, 2, p. 267-277

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

  53 Citations (Scopus)

• 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, M. S., Mikkelsen, K. V., 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

  63 Citations (Scopus)

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

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

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

  12 Citations (Scopus)
• 2007

  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, K. V. & Kongsted, J., 2007, In: Journal of Chemical Physics. 126, 15, p. 154112

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

  130 Citations (Scopus)

• 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, K. V., 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

  4 Citations (Scopus)

• Homogeneous and Heterogeneous Solvent Models for Nonlinear Optical Properties

  Mikkelsen, K. V. & Ågren, H., 2007, Continuum Solvation Models in Chemical Physics. Mennucci, B. & Cammi, R. (eds.). Chichester: Wiley, p. 282-299

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

• Homogeneous Solvent Models for Linear and Nonlinear Optical Properties

  Mikkelsen, K. V., 2007, In: Computing Letters. 3, p. 315-331

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

• Hybrid Methods for Molecular Properties

  Mikkelsen, K. V., 2007, Continuum Solvation Models in Chemical Physics. Mennucci, B. & Cammi, R. (eds.). Chichester: Wiley, p. 538-557

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

• Hydrogen bonding effects on infrared and Raman spectra of drug molecules

  Bondesson, L., Mikkelsen, K. V., 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

  41 Citations (Scopus)

• Modelling Spectroscropic Properties of Large Molecular Systems. The Combined Density Functional Theory/Molecular Mechanics Approach

  Aidas, K., Mikkelsen, K. V. & 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 Citations (Scopus)

• Nuclear magnetic shielding constants of liquid water: Insights from hybrid quantum mechanics/molecular mechanics models

  Kongsted, J., Nielsen, C. B., Mikkelsen, K. V., Christiansen, O. & Ruud, K., 2007, In: Journal of Chemical Physics. 126, 3, p. 034510

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

  55 Citations (Scopus)

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

  Nadykto, A., Natshed, A. A., Mikkelsen, K. V., 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

• 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, K. V., 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

  63 Citations (Scopus)

• Theoretical Methods for Structured Environments

  Mikkelsen, K. V., 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

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

  Rehman, M., Olsen, L. & Mikkelsen, K. V., 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
• 2006

  Microscopic Polarization in Ropes and Films of Aligned Carbon Nanotubes

  Jensen, L., Esbensen, A. L., Åstrand, P-O. & Mikkelsen, K. V., 2006, In: Journal of Computational Methods in Sciences and Engineering. 6, p. 353-364

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

  10 Citations (Scopus)
• 2005

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

  Laursen, B. W., Reynisson, J., Mikkelsen, K. V., Bechgaard, K. & Harrit, N., 2005, In: Photochemical & Photobiological Sciences. 4, p. 568-576

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

  41 Citations (Scopus)

• A molecule wired: electrostatic investigation

  Hansen, T., Pedersen, T. B. & Mikkelsen, K. V., 2005, In: Chemical Physics Letters. 405, p. 118-122

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

  9 Citations (Scopus)

• Coupled cluster calculation of the n → π electronic transition of acetone in aqueous solution

  Aidas, K., Kongsted, J., Osted, A. I., Mikkelsen, K. V. & Christiansen, O., 2005, In: Journal of Physical Chemistry A. 109, p. 8001-8010

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

• 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, K. V., 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

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

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

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

  20 Citations (Scopus)

• Refractive index of liquid water in different solvent models

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

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

  5 Citations (Scopus)

• 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, K. V., 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

  122 Citations (Scopus)

• 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, K. V. & 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

  164 Citations (Scopus)
• 2004

  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, K. V. & Christiansen, O., 2004, In: Chemical Physics Letters. 391, p. 259-266

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

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

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

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

  24 Citations (Scopus)

• 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, K. V. & Ruuskanen, J., 2004, In: Aerosol Science and Technology. 38, p. 349-353

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

  19 Citations (Scopus)

• Interaction energies between aerosol precursors formed in the photo-oxidation of a-pinene

  Sloth, M., Bilde, M. & Mikkelsen, K. V., 2004, In: Molecular Physics. 102, p. 2361-2368

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

  20 Citations (Scopus)

• Linear response properties of liquid water calculated using CC2 and CCSD within different molecular mechanics methods

  Osted, A. I., Kongsted, J., Mikkelsen, K. V. & Christiansen, O., 2004, In: Journal of Physical Chemistry A. 108, p. 8646-8658

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

  55 Citations (Scopus)

• Microscopic and macroscopic polarization in C₆₀ fullerene clusters as calculated by an electrostatic interaction model

  Jensen, L., Åstrand, P-O. & Mikkelsen, K. V., 2004, In: Journal of Physical Chemistry B. 108, p. 8226-8233

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

• Molecular properties of molecules between electrodes

  Hansen, T. & Mikkelsen, K. V., 2004, In: Theoretical Chemistry Accounts. 111 (2-6), p. 122-131

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

  7 Citations (Scopus)

• 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, K. V., 2004, In: Journal of Chemical Physics. 120, p. 3787-3798

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

  71 Citations (Scopus)

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

  Sylvester-Hvid, K. O., Mikkelsen, K. V., 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

  17 Citations (Scopus)

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

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

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

• 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, K. V., 2004, In: Journal of Physical Chemistry A. 108, p. 3632-3641

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

  39 Citations (Scopus)

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

  Al Natseh, A., Nadykto, A. B., Mikkelsen, K. V., 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

  71 Citations (Scopus)

• 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, K. V., 2004, In: Journal of Physical Chemistry A. 108, p. 8624-8632

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

• The static polarizability and second hyperpolarizability of fullerenes and carbon nanotubes

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

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

  47 Citations (Scopus)
• 2003

  A CC2 dielectric continuum model and a CC2 molecular mechanics model

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

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

  39 Citations (Scopus)

• A dipole interaction model for the molecular second hyperpolarizability

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

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

  41 Citations (Scopus)

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

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

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

  3 Citations (Scopus)

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

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

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

  72 Citations (Scopus)