Kurt Valentin Mikkelsen

Kurt Valentin Mikkelsen

Professor

Member of:

    ORCID: 0000-0003-4090-7697

    Publication year:
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    1 - 100 out of 302Page size: 100
    1. 1990
    2. 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

    3. 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

    4. 1991
    5. 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

    6. 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

    7. 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

    8. Published

      Molecular Dynamics Simulation of the Solvation of Benzene Anion with Different Charge Distributions. Application to Self-Exchange Electron-Transfer Reactions

      Linse, P. & Mikkelsen, Kurt Valentin, 1991, In: Journal of Physical Chemistry. 95, p. 4843-48

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

    9. 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

    10. 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

    11. 1992
    12. 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

    13. 1993
    14. 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

    15. 1994
    16. 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

    17. 1996
    18. 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

    19. 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

    20. Published

      Full CI Calculations of the Magnetizability and Rotational g Factor of the Hydrogen Molecule

      Ruud, K., Åstrand, P., Helgaker, T. & Mikkelsen, Kurt Valentin, 1996, In: THEOCHEM. 338, p. 231-235

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

    21. Published

      Magnetizabilities and Nuclear Shielding Constants for the Flouromethanes in Gas Phase and Solution

      Åstrand, P., Mikkelsen, Kurt Valentin, Ruud, K. & Helgaker, T., 1996, In: J. Phys. Chem.. 100, p. 19771-19782

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

    22. Published

      Magnetizability and Nuclear Shielding Constants of Solvated Water

      Mikkelsen, Kurt Valentin, Ruud, K. & Helgaker, T., 1996, In: Chemical Physics Letters. 253, p. 443-447

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

    23. Published

      Molecular Response Method for Solvated Molecules in Nonequlibrium Solvation

      Mikkelsen, Kurt Valentin & Sylvester-Hvid, K. O., 1996, In: J. Phys. Chem.. 100, p. 9116-26

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

    24. 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

    25. 1997
    26. 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

    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

      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

    29. 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

    30. Published

      Investigation of temperature dependence of dielectric relaxation in liquid water by THz reflection spectroscopy and molecular dynamics simulation

      Rønne, C., Thrane, L., Åstrand, P., Wallquist, A., Mikkelsen, Kurt Valentin & Keiding, S. R., 1997, In: J. Chem. Phys.. 107, p. 5319-5331

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

    31. Published

      Nuclear shielding in liquid water from molecular dynamic simulations

      Nymand, T., Åstrand, P. & Mikkelsen, Kurt Valentin, 1997, In: Chemical Physics. 101, p. 4105-

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

    32. 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

    33. 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

    34. 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

    35. 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

    36. 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

    37. 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

    38. 1998
    39. 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

    40. 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

    41. 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

    42. 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

    43. Published

      Excited state polarizabilities in solution obtained by cubic response theory: Calculation on para-, ortho- and meta-nitroaniline

      Jonsson, D., Norman, P., Ågren, H., Luo, Y., Sylvester-Hvid, K. O. & Mikkelsen, Kurt Valentin, 1998, In: J. Chem. Phys.. 109, p. 6351-6357

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

    44. Published

      Nonlinear Optical Response of Molecules in a Nonequilibrium and a Equilibrium Solvation Model

      Sylvester-Hvid, K. O., Mikkelsen, Kurt Valentin, Jonson, D., Norman, P. & Ågren, H., 1998, In: J. Chem. Phys.. 109, p. 5576-5584

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

    45. 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

    46. 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

    47. 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

    48. 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

    49. 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

    50. 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

    51. 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

    52. 1999
    53. 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

    54. 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

    55. 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

    56. 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

    57. Published

      Frequency-dependent molecular polarizability and refractive index: Are substituent contributions additive?

      Sylvester-Hvid, K. O., Astrand, P. O., Ratner, M. A. & Mikkelsen, Kurt Valentin, 1999, In: Journal of Physical Chemistry A. 103, p. 1818-1821

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

    58. 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

    59. 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

    60. 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

    61. 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

    62. 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

    63. 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

    64. 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

    65. 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

    66. 2001
    67. 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

    68. 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

    69. 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

    70. 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

    71. 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

    72. Published

      Frequency-dependent polarizability of boron nitride nanotubes: A theoretical study

      Kongsted, J., Osted, A., Jensen, L., Aastrand, P. O. & Mikkelsen, Kurt Valentin, 2001, In: Journal of Physical Chemistry B. 105, p. 10243-10248

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

    73. Published

      Heterogeneous solvation: An ab initio approach

      Jørgensen, S., Ratner, M. A. & Mikkelsen, Kurt Valentin, 2001, In: Journal of Chemical Physics. 115, p. 3792-3803

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

    74. Published

      MP2 correlation effects upon the electronic and vibrational properties of polyyne

      Poulsen, T. D., Mikkelsen, Kurt Valentin, Fripiat, J. G., Jacquemin, D. & Champagne, B., 2001, In: Journal of Chemical Physics. 114, p. 5917-5922

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

    75. Published

      Nonlinear optical response of molecule in inhomogeneous solvation environment: A response theory formalism

      Jørgensen, S., Ratner, M. A. & Mikkelsen, Kurt Valentin, 2001, In: Journal of Chemical Physics. 115, p. 8185-8192

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

    76. 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

    77. 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

    78. 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

    79. 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

    80. 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

    81. Published

      Wavefunctions and eigenvalues of image potential states

      Jørgensen, S., Ratner, M. A. & Mikkelsen, Kurt Valentin, 2001, In: Journal of Chemical Physics. 114, p. 3800-3808

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

    82. 2002
    83. 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

    84. 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

    85. 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

    86. 2003
    87. 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

    88. 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

    89. 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

    90. 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

    91. Published

      Investigation of particle-molecule interaction by use of a dielectric continuum model

      Sloth, M., Jørgensen, S., Bilde, M. & Mikkelsen, Kurt Valentin, 2003, In: Journal of Physical Chemistry A. 107, p. 8623-8629

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

    92. Published

      Linear response functions for coupled cluster/molecule mechanics including polarization interactions

      Kongsted, J., Osted, A. I., Mikkelsen, Kurt Valentin & Christiansen, O., 2003, In: Journal of Chemical Physics. 118, p. 1620-1633

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

    93. Published

      Molecular electric properties of liquid water calculated using the combined coupled cluster/molecular mechanics method

      Kongsted, J., Osted, A. I., Mikkelsen, Kurt Valentin & Christiansen, O., 2003, In: Journal of Molecular Structure: THEOCHEM. 632, p. 207-225

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

    94. Published

      Nonlinear optical response properties of molecules in condensed phases using the coupled cluster/dielectric continuum or molecular mechanics methods

      Kongsted, J., Osted, A. I., Mikkelsen, Kurt Valentin & Christiansen, O., 2003, In: Journal of Chemical Physics. 119, p. 10519-10535

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

    95. 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

    96. 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

    97. 2004
    98. 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

    99. 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

    100. 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

    101. Published

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

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

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

    102. Published

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

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

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

    103. Published

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

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

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

    104. Published

      Molecular properties of molecules between electrodes

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

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

    105. 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

    106. 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

    107. 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

    108. 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

    109. 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

    110. 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

    111. 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

    112. 2005
    113. 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

    114. 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

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