Department of Chemistry

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Publications

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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.
Toffoli, D., Sparta, M. & Christiansen, O. (2011). Vibrational spectroscopy of hydrogen-bonded systems: Six-dimensional simulation of the IR spectrum of F-(H2O) complex. Chemical Physics Letters, 510(1-3), 36–41.
Madsen, D., Christiansen, O., Norman, P. & Koenig, C. (2019). Vibrationally resolved emission spectra of luminescent conjugated oligothiophenes from anharmonic calculations. Physical Chemistry Chemical Physics, 21(31), 17410-17422. https://doi.org/10.1039/c9cp03039e
Moitra, T., Madsen, D., Christiansen, O. & Coriani, S. (2020). Vibrationally resolved coupled-cluster xray absorption spectra from vibrational configuration interaction anharmonic calculations. The Journal of Chemical Physics, 153(23), Article 234111. https://doi.org/10.1063/5.0030202
Bader, F., Lauvergnat, D. & Christiansen, O. (2023). Vibrationally correlated calculations in polyspherical coordinates: Taylor expansion-based kinetic energy operators. Journal of Chemical Physics, 159(21), Article 214107. https://doi.org/10.1063/5.0171912
Seidler, P. & Christiansen, O. (2007). Vibrational excitation energies from vibrational coupled cluster response theory. Journal of Chemical Physics, 126, 204101/1-204101/11.
Weijo, V., Hansen, M. B., Christiansen, O. & Manninen, P. (2009). Vibrational effects in the parity-violating contributions to the isotropic nuclear magnetic resonance chemical shift. Chemical Physics Letters, 470, 166-171.
Seidler, P., Gras, E. M. & Christiansen, O. (2009). Vibrational coupled cluster theory with full two-mode and approximate three-mode couplings: The VCC[2pt3] model. Journal of Chemical Physics, 131, 034115.
Christiansen, O. (2003). Vibrational coupled cluster theory. Journal of Chemical Physics, 120, 2149-2159.
Christiansen, O. (2004). Vibrational coupled cluster theory. Journal of Chemical Physics, 120, 2149-2159.
Seidler, P., Sparta, M. & Christiansen, O. (2011). Vibrational coupled cluster response theory: A general implementation. Journal of Chemical Physics, 134, 054119–15.
Klinting, E. L., Lauvergnat, D. & Christiansen, O. (2020). Vibrational Coupled Cluster Computations in Polyspherical Coordinates with the Exact Analytical Kinetic Energy Operator. Journal of Chemical Theory and Computation, 16(7), 4505-4520. https://doi.org/10.1021/acs.jctc.0c00261
Hansen, M. B., Toffoli, D., Christiansen, O. & Kongsted, J. (2008). Vibrational contributions to indirect spin-spin coupling constants calcualted via variational anharmoic approaches. Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory, 112, 8436-8445.
Hansen, M. B. & Christiansen, O. (2011). Vibrational contributions to cubic response functions from vibrational configuration interaction response theory. Journal of Chemical Physics, 135(15), 154107. http://link.aip.org/link/?JCP/135/154107
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.
Majland, M., Ettenhuber, P., Zinner, N. T. & Christiansen, O. (2024). Vibrational ADAPT-VQE: Critical points lead to problematic convergence. The Journal of Chemical Physics, 160(15), Article 154109. https://doi.org/10.1063/5.0191074
Thomsen, B., Hansen, M. B., Seidler, P. & Christiansen, O. (2012). Vibrational absorption spectra from vibrational coupled cluster damped linear response functions calculated using an asymmetric Lanczos algorithm. Journal of Chemical Physics, 136(12), 124101. http://dx.doi.org/10.1063/1.3690065
Seidler, P., Hansen, M. B., Gyorffy, W., Toffoli, D. & Christiansen, O. (2010). Vibrational absorption spectra calculated from vibrational configuration interaction response theory using the Lanczos method. Journal of Chemical Physics, 132(16), 164105.
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.
Sparta, M., Hansen, M. B., Gras, E. M., Toffoli, D. & Christiansen, O. (2010). Using Electronic Energy Derivative Information in Automated Potential Energy Surface Construction for Vibrational Calculations. Journal of Chemical Theory and Computation, 6, 3162-3175.
Rinza, T. R., Sneskov, K., Christiansen, O., Ryde, U. & Kongsted, J. (2011). Unraveling the similarity of the photoabsorption of deprotonated p-coumaric acid in the gas phase and within the photoactive yellow protein. Physical Chemistry Chemical Physics, 13, 1585-1589. https://doi.org/10.1039/C0CP01075H
Jensen, R. B. & Christiansen, O. (2025). Unitary vibrational coupled cluster: General theory and implementation. The Journal of Chemical Physics, 162(8), Article 084112. https://doi.org/10.1063/5.0249469
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.
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.
Seidler, P., Hansen, M. B. & Christiansen, O. (2008). Towards fast computations of correlated vibrational wave functions: Vibrational coupled cluster response excitation energies at the two-mode coupling level. Journal of Chemical Physics, 128, 154113.

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Revised 30.06.2026
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Lene Conley