Institut for Kemi

Aarhus Universitets segl

Publications

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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.
Christiansen, O. (2004). Vibrational coupled cluster theory. Journal of Chemical Physics, 120, 2149-2159.
Christiansen, O. (2003). A second quantization formulation of multimode dynamics. Journal of Chemical Physics, 120, 2140-2148.
Osted, A., Kongsted, J., Mikkelsen, K. V. & Christiansen, O. (2003). Cc2 dielectric continuum and cc2/molecular mechanics models. Journal of Chemical Physics, 101, 2055-2071.
Kongsted, J., Osted, A., Mikkelsen, K. V. & Christiansen, O. (2003). Linear response functions for coupled cluster/molecular mechanics including polarization interactions. Journal of Chemical Physics, 118, 1620-1633.
Kongsted, J., Osted, A., Mikkelsen, K. V. & Christiansen, O. (2003). Molecular electric properties of liquid water calculated using the combined coupled cluster/molecular mechanics method. J. Mol. Struc. - Theochem., 632, 207-225.
Christiansen, O. (2003). Møller-Plesset perturbation theory for vibrational wave functions. Journal of Chemical Physics, 119, 5773-5781.
Kongsted, J., Osted, A., Mikkelsen, K. V. & Christiansen, O. (2003). Non-linear optical response properties of molecules in condensed phases using the combined coupled cluster/dielectric continuum or molecular mechanics methods. Journal of Chemical Physics, 119, 10519-10535.
Coriani, S., Halkier, A., Jonsson, D., Gauss, J., Rizzo, A. & Christiansen, O. (2003). On the electric field gradient induced birefringence and electric quadrupole moment of co, n2o, and ocs. Journal of Chemical Physics, 118, 7329-7339.
Kongsted, J., Osted, A., Mikkelsen, K. V. & Christiansen, O. (2003). The coupled cluster/molecular mechanics method: Implementation and application to liquid water. Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory, 107, 2578-2588.
Christiansen, O. (2003). Vibrational coupled cluster theory. Journal of Chemical Physics, 120, 2149-2159.
Hald, K., Jørgensen, P., Christiansen, O. & Koch, H. (2002). Implementation of electronic ground states and singlet and triplet excitation energies in coupled cluster theory with approximate triples corrections. Journal of Chemical Physics, 116, 5963-5970.
Christiansen, O., Koch, H. & Jørgensen, P. (1995). Response functions in the CC3 iterative triple excitation model. The Journal of Chemical Physics, 103(17), Artikel 7429. https://doi.org/10.1063/1.470315
Christiansen, O., Koch, H. & Jørgensen, P. (1995). The second-order approximate coupled cluster singles and doubles model CC2. Chemical Physics Letters, 243(5-6), 409-418. https://doi.org/10.1016/0009-2614(95)00841-Q

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Revideret 09.06.2022
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Lene Conley