Department of Chemistry

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 Department of Chemistry Research Research areas and groups Theoretical chemistry MIDAS Publications

Publications

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Arnbjerg, J., Jiménez-Banzo, A., Paterson, M. J., Nonell, S., Borrell, J. I., Christiansen, O. & Ogilby, P. R. (2007). Two-photon absorption in tetraphenylporphycenes: are porphycenes better candidates than porphyrins for providing optimal optical properties for two-photon photodynamic therapy? Journal of the American Chemical Society, 129, 5188-5199.
Luis, J. M., Torrent-Sucarrat, M., Christiansen, O. & Kirtman, B. (2007). Variational calculation of static and dynamic vibrational nonlinear optical properties. Journal of Chemical Physics, 127, 084118.
Kongsted, J. & Christiansen, O. (2007). Vibrational and thermal effects on the dipole polarizability of methane and carbon tetrachloride from vibrational structure calculations. Journal of Chemical Physics, 127(15), 154315/1-154315/9.
Seidler, P. & Christiansen, O. (2007). Vibrational excitation energies from vibrational coupled cluster response theory. Journal of Chemical Physics, 126, 204101/1-204101/11.
Christiansen, O. (2007). Vibrational structure theory: New vibrational wave functions methods for calculation of anharmonic vibrational energies and vibrational contributions to molecular properties. Physical Chemistry Chemical Physics, 9, 2942-2953.
Christiansen, O., Coriani, S., Gauss, J., Hättig, C., Jørgensen, P., Pawlowski, F. & Rizzo, A. (2006). Accurate NLO properties for small molecules. Methods and results. In Nonlinear optical properties of matter:From molecules to condensed phases Kluwer Academic Publishers.
Kongsted, J. & Christiansen, O. (2006). Automatic generation of force fields and property surfaces for use in variationalvibrational calculations of anharmonic vibrational energies and zero-point vibrational averaged properties. Journal of Chemical Physics, 125, 124108-1- 124108-16.
Luis, J. M., Kirtman, B. & Christiansen, O. (2006). A variational approach for calculating Franck-Condon factors including mode-modeanharmonic coupling. Journal of Chemical Physics, 125, 154114-1- 154114-12.
Paterson, M. J., Christiansen, O., Pawlowski, F., Jørgensen, P., Hättig, C., Helgaker, T. & Salek, P. (2006). Benchmarking two-photon absorption with CC3 quadratic response theory,and comparison with density-functional response theory. Journal of Chemical Physics, 124, 054322-1- 054322-10.
Christiansen, O., Manninen, P., Olsen, J. & Jørgensen, P. (2006). Coupled cluster theory in a projected atomic orbital basis. Journal of Chemical Physics, 124, 084103-1- 084103-9.
Christiansen, O. (2006). Coupled cluster theory with emphasis on selected new developments. Theor. Chem. Acc., 116, 106-123.
Christiansen, O., Kongsted, J., Paterson, M. J. & Luis, J. M. (2006). Linear Response functions for a vibrational configuration investigation state. Journal of Chemical Physics, 125, 214309-1- 214309-12.
Paterson, M. J., Christiansen, O., Jensen, F. & Ogilby, P. R. (2006). Overview of Theoretical and Computational Methods Applied to the Oxygen-Organic Molecule Photosystem. Photochemistry and Photobiology, 82, 1136-1160. https://doi.org/10.1562/2006-03-17-IR-851
Osted, A., Kongsted, J., Mikkelsen, K. V., Aastrand, P. O. & Christiansen, O. (2006). Statistical mechanically averaged molecularproperties of liquid water calculated using the combinedcoupled cluster/molecular dynamics method. Journal of Chemical Physics, 124, 124503-1- 124503-16.
Osted, A., Kongsted, J., Mikkelsen, K. V. & Christiansen, O. (2006). The electronic spectrum of the micro solvated Alanine zwitter ion calculated using the combined coupled cluster/molecular mechanics method. Chem. Phys. Letters, 429, 430-435.
Kongsted, J., Osted, A., Mikkelsen, K. V. & Christiansen, O. (2006). The (Hyper)Polarizabilities of Liquid Water Modelled UsingCoupled Cluster/Molecular Mechanics Response Theory Methods. In Atoms, Molecules and Clusters in electric fields.Theoretical approaches to the calculation of electric polarizability Imperial College Pres.
Falsig, H., Gross, A., Kongsted, J., Osted, A., Mikkelsen, K. V. & Christiansen, O. (2006). The uptake of phenol on aerosol particles. Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory, 110, 660-670.
Paterson, M. J., Kongsted, J., Christiansen, O., Mikkelsen, K. V. & Nielsen, C. B. (2006). Two-photon absorption cross sections: An investigation of solvent effects.Theoretical studies on formaldehyde and water. Journal of Chemical Physics, 125, 184501-1- 184501-14.
Christiansen, O. & Luis, J. M. (2005). Beyond vibrational self-consistent-field methods: Benchmark calculations for the fundamental vibrations of ethylene. International Journal of Quantum Chemistry, 104, 667-680.
Aidas, K., Kongsted, J., Osted, A., Mikkelsen, K. V. & Christiansen, O. (2005). Coupled cluster calculation of the n -›pi* electronic transition of acetone in aqueous solution. Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory, 109, 8001-8010.
Christiansen, O. (2005). Response theory for vibrational wave functions. Journal of Chemical Physics, 122, 194105.
Kongsted, J., Osted, A., Mikkelsen, K. V. & Christiansen, O. (2005). The (Hyper)Polarizabilities of Liquid Water Modelled Using Coupled Cluster/Molecular Mechanics Response Theory Methods. In G. Maroulis (Ed.), Atoms, Molecules and Clusters in electric fields. Theoretical approaches to the calculation of electric polarizability
Osted, A., Kongsted, J. & Christiansen, O. (2005). Theoretical study of the electronic gas-phase spectrum of glycine, alanine, and related amines and carboxylic acids. Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory, 109, 1430-1440.
Kongsted, J., Hansen, A. E., Pedersen, T. B., Osted, A., Mikkelsen, K. V. & Christiansen, O. (2004). A coupled cluster study of the oriented circular dichroism of the n -pi* electronic transition in cyclopropanone and natural optical active related structures. Chemical Physics Letters, 391, 259-266.
Christiansen, O. (2004). A second quantization formulation of multimode dynamics. Journal of Chemical Physics, 120, 2140-2148.

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Revised 17.04.2023
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Lene Conley