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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,
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Kongsted, J., Osted, A., Pedersen, T. B., Mikkelsen, K. V.
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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.
Kongsted, J., Pedersen, T. B., Osted, A., Hansen, A. E., Mikkelsen, K. V.
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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., B. Nielsen, C., V. Mikkelsen, K.
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Nuclear magnetic shielding constants of liquid water. Insights from hybrid quantum mechanics/molecular mechanics models.
Journal of Chemical Physics,
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Johnsen, M., Paterson, M. J., Arnbjerg, J., Christiansen, O., Nielsen, C. B., Jørgensen, M.
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Effects of Conjugation Length and Resonance Enhancement on Two-Photon Absorption in Phenylene-Vinylene Oligomers.
Physical Chemistry Chemical Physics,
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Jensen, A. B., Kubečka, J., Schmitz, G.
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Massive Assessment of the Binding Energies of Atmospheric Molecular Clusters.
Journal of Chemical Theory and Computation,
18(12), 7373-7383.
https://doi.org/10.1021/acs.jctc.2c00825
Jensen, A. B., Højlund, M. G., Zoccante, A., Madsen, N. K. & Christiansen, O. (2023).
Efficient time-dependent vibrational coupled cluster computations with time-dependent basis sets at the two-mode coupling level: Full and hybrid TDMVCC[2].
The Journal of Chemical Physics,
159(20), Article 204106.
https://doi.org/10.1063/5.0175506
Hršak, D., Holmegaard, L., Poulsen, A. S., List, N. H., Kongsted, J.
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Experimental and computational study of solvent effects on one- and two-photon absorption spectra of chlorinated harmines.
Physical Chemistry Chemical Physics,
17, 12090-12099.
https://doi.org/10.1039/C5CP00773A