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Institut for Kemi

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Christiansen, O., Coriani, S., Gauss, J., Hättig, C., Jørgensen, P., Pawlowski, F. & Rizzo, A. (2006). Accurate NLO properties for small molecules. Methods and results. I 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. I 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. I G. Maroulis (red.), 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.

Thøgersen, J., Jensen, S. K., Christiansen, O. & Keiding, S. R. (2004). Fast photodynamics of aqueous formic acid. Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory, 37(108), 7483-7489.

Kongsted, J., Osted, A., Mikkelsen, K. V. & Christiansen, O. (2004). Second harmonic generation second hyperpolarizability of water calculated using the combined coupled cluster dielectric continuum or different molecular mechanics methods. Journal of Chemical Physics, 120, 3787-3798.

Kongsted, J., Pedersen, T. B., Osted, A., Hansen, A. E., Mikkelsen, K. V. & Christiansen, O. (2004). Solvent effects on rotatory strength tensors. 1. Theory and application of the combined coupled cluster/dielectric continuum model. Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory, 108, 3632-3641.

Kongsted, J., Osted, A., Mikkelsen, K. V., Astrand, P. O. & Christiansen, O. (2004). Solvent effects on the n -pi(*) electronic transition in formaldehyde: A combined coupled cluster/molecular dynamics study. Journal of Chemical Physics, 8435-8445.

Kongsted, J., Osted, A., Pedersen, T. B., Mikkelsen, K. V. & Christiansen, O. (2004). The n -pi* electronic transition in microsolvated formaldehyde. A coupled cluster and combined coupled cluster/molecular mechanics study. Journal of Chemical Physics, 108, 8624-8632.

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Revideret 09.06.2022

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Lene Conley