Kurt Valentin Mikkelsen
Professor
- 2005
- Published
Frequency-dependent polarizabilities of amino acids as calculated by an electrostatic interaction model.
Hansen, Thorsten, Jensen, L., Åstrand, P. O. & Mikkelsen, Kurt Valentin, 2005, In: Journal of Chemical Theory and Computation. 1, p. 626-633Research output: Contribution to journal › Journal article › Research › peer-review
- 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. 905-914Research output: Contribution to journal › Journal article › Research › peer-review
- 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. 255-269Research output: Contribution to journal › Journal article › Research › peer-review
- 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. 1134-1146Research output: Contribution to journal › Journal article › Research › peer-review
- 2004
- 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. 259-266Research output: Contribution to journal › Journal article › Research › peer-review
- 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. 8659-8671Research output: Contribution to journal › Journal article › Research › peer-review
- 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. 349-353Research output: Contribution to journal › Journal article › Research › peer-review
- 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. 2361-2368Research output: Contribution to journal › Journal article › Research › peer-review
- 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. 8646-8658Research output: Contribution to journal › Journal article › Research › peer-review
- 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. 8226-8233Research output: Contribution to journal › Journal article › Research › peer-review
- Published
Molecular properties of molecules between electrodes
Hansen, Thorsten & Mikkelsen, Kurt Valentin, 2004, In: Theoretical Chemistry Accounts. 111 (2-6), p. 122-131Research output: Contribution to journal › Journal article › Research › peer-review
- 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. 3787-3798Research output: Contribution to journal › Journal article › Research › peer-review
- 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. 8961-8965Research output: Contribution to journal › Journal article › Research › peer-review
- 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. 8435-8445Research output: Contribution to journal › Journal article › Research › peer-review
- 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. 3632-3641Research output: Contribution to journal › Journal article › Research › peer-review
- 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. 8914-8929Research output: Contribution to journal › Journal article › Research › peer-review
- 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. 8624-8632Research output: Contribution to journal › Journal article › Research › peer-review
- 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. 8795-8800Research output: Contribution to journal › Journal article › Research › peer-review
- 2003
- 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. 2055-2071Research output: Contribution to journal › Journal article › Research › peer-review
- 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. 2270-2276Research output: Contribution to journal › Journal article › Research › peer-review
- 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. 10085-10092Research output: Contribution to journal › Journal article › Research › peer-review
- 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. 2578-2588Research output: Contribution to journal › Journal article › Research › peer-review
- 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. 8623-8629Research output: Contribution to journal › Journal article › Research › peer-review
- 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. 1620-1633Research output: Contribution to journal › Journal article › Research › peer-review
- 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. 207-225Research output: Contribution to journal › Journal article › Research › peer-review
- 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. 10519-10535Research output: Contribution to journal › Journal article › Research › peer-review
- 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. 3849-3870Research output: Contribution to journal › Journal article › Research › peer-review
- 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. 661-665Research output: Contribution to journal › Journal article › Research › peer-review
- 2002
- 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. 379-386Research output: Contribution to journal › Journal article › Research › peer-review
- 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. 1424-1434Research output: Contribution to journal › Journal article › Research › peer-review
- 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. 1813-1828Research output: Contribution to journal › Journal article › Research › peer-review
- 2001
- 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
- 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. 493-512Research output: Contribution to journal › Journal article › Research › peer-review
- 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. 479-492Research output: Contribution to journal › Journal article › Research › peer-review
- 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. 7843-7851Research output: Contribution to journal › Journal article › Research › peer-review
- 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. 513-522Research output: Contribution to journal › Journal article › Research › peer-review
- 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. 10243-10248Research output: Contribution to journal › Journal article › Research › peer-review
- Published
Heterogeneous solvation: An ab initio approach
Jørgensen, S., Ratner, M. A. & Mikkelsen, Kurt Valentin, 2001, In: Journal of Chemical Physics. 115, p. 3792-3803Research output: Contribution to journal › Journal article › Research › peer-review
- 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. 5917-5922Research output: Contribution to journal › Journal article › Research › peer-review
- 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. 8185-8192Research output: Contribution to journal › Journal article › Research › peer-review
- Published
Potential energy surfaces of image potential states
Jørgensen, S., Ratner, M. A. & Mikkelsen, Kurt Valentin, 2001, In: Journal of Chemical Physics. 114, p. 3790-3799Research output: Contribution to journal › Journal article › Research › peer-review
- 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. 5-15Research output: Contribution to journal › Journal article › Research › peer-review
- 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. 2393-2400Research output: Contribution to journal › Journal article › Research › peer-review
- 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. 4314-4321Research output: Contribution to journal › Journal article › Research › peer-review
- 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. 11488-11495Research output: Contribution to journal › Journal article › Research › peer-review
- Published
Wavefunctions and eigenvalues of image potential states
Jørgensen, S., Ratner, M. A. & Mikkelsen, Kurt Valentin, 2001, In: Journal of Chemical Physics. 114, p. 3800-3808Research output: Contribution to journal › Journal article › Research › peer-review
- 1999
- Published
A coupled-cluster solvent reaction field method
Christiansen, O. & Mikkelsen, Kurt Valentin, 1999, In: Journal of Chemical Physics. 110, p. 1365-1375Research output: Contribution to journal › Journal article › Research › peer-review
- 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. 8348-8360Research output: Contribution to journal › Journal article › Research › peer-review
- 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. 8375-8383Research output: Contribution to journal › Journal article › Research › peer-review
- 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. 1043-1053Research output: Contribution to journal › Journal article › Research › peer-review
ID: 7494
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Direct probing of ion pair formation using a symmetric triangulenium dye
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277
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Dalton Project: A Python platform for molecular- and electronic-structure simulations of complex systems
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262
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Single-molecule detection of dihydroazulene photo-thermal reaction using break junction technique
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