Institut for Kemi

Aarhus Universitets segl

Publications

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Zoccante, A., Seidler, P. & Christiansen, O. (2011). Computation of expectation values from vibrational coupled-cluster at the two-mode coupling level. Journal of Chemical Physics, 134(15), 154101- 154109. https://doi.org/10.1063/1.3560027
Zoccante, A., Seidler, P., Hansen, M. B. & Christiansen, O. (2012). Approximate inclusion of four-mode couplings in vibrational coupled-cluster theory. Journal of Chemical Physics, 136(20), 204118. https://doi.org/10.1063/1.4721626
Yu, H., Larsen, K. G. & Christiansen, O. (2025). Optimization methods for tensor decomposition: A comparison of new algorithms for fitting the CP(CANDECOMP/PARAFAC) model. Chemometrics and Intelligent Laboratory Systems, 257, Artikel 105290. https://doi.org/10.1016/j.chemolab.2024.105290
Weijo, V., Manninen, P., Jørgensen, P., Christiansen, O. & Olsen, J. (2007). General biorthogonal projected bases as applied to second-order Møller-Plesset perturbation theory. Journal of Chemical Physics, 127, 074106.
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.
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.
Toffoli, D., Sparta, M. & Christiansen, O. (2011). Accurate multimode vibrational calculations using a b-spline basis: theory, tests and application to dioxirane and diazirinone. Molecular Physics, 109, 673–685.
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
Thomsen, B., Yagi, K. & Christiansen, O. (2014). A simple state-average procedure determining optimal coordinates for anharmonic vibrational calculations. Chemical Physics Letters, 610-611, 288-297. https://doi.org/10.1016/j.cplett.2014.07.043
Thomsen, B., Yagi, K. & Christiansen, O. (2014). Optimized coordinates in vibrational coupled cluster calculations. Journal of Chemical Physics, 140(15), Artikel 154102. https://doi.org/10.1063/1.4870775
Thomsen, S. R., Høyer, N. M., Højlund, M. G. & Christiansen, O. (2025). Local Bond-Stretch Coordinates for Anharmonic Vibrational Computations. The journal of physical chemistry. A, 129(15), 3522-3536. https://doi.org/10.1021/acs.jpca.4c07704
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.
Steinert, T., Ginsbourger, D., Lykke-Møller, A., Christiansen, O. & Moss, H. (2025). Integration-free Kernels for Equivariant Gaussian Process Modelling. I 42nd International Conference on Machine Learning (Bind 267, s. 56874-56898)
Sparta, M., Hoyvik, I.-M., Toffoli, D. & Christiansen, O. (2009). Potential Energy Surfaces for Vibrational Structure Calculations from a Multiresolution Adaptive Density-Guided Approach: Implementation and Test Calculations. Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory, 113(30), 8712-8723.
Sparta, M., Toffoli, D. & Christiansen, O. (2009). An Adaptive Density-Guided Approach for the Generation of Potential Energy Surfaces of Polyatomic Molecules. Theoretical Chemistry Accounts, 123(5-6), 413-429.
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.
Sneskov, K., Gras, E. M., Kongsted, J. & Christiansen, O. (2010). Approximate inclusion of triple excitations in combined coupled cluster/molecular mechanics: Calculations of electronic excitation energies in solution for acrolein, water, formamide, and n-methylacetamide. Journal of Chemical Theory and Computation, 6(3), 839-850. https://doi.org/10.1021/ct900641w
Sneskov, K., Schwabe, T., Kongsted, J. & Christiansen, O. (2011). The polarizable embedding coupled cluster method. Journal of Chemical Physics, 134, 104108-104123. https://doi.org/10.1063/1.3560034
Sneskov, K., Schwabe, T., Christiansen, O. & Kongsted, J. (2011). Scrutinizing the effects of polarization in excited state QM/MM calculations. Physical Chemistry Chemical Physics, 13, 18551-18560.
Sneskov, K. & Christiansen, O. (2012). Excited state coupled cluster methods. Wiley Interdisciplinary Reviews: Computational Molecular Science, 2, 566-584. https://doi.org/10.1002/wcms.99
Sneskov, K., Olsen, J. M. H., Schwabe, T., Hättig, C., Christiansen, O. & Kongsted, J. (2013). Computational screening of one-and two-photon spectrally tuned Channelrhodopsin mutants. Physical Chemistry Chemical Physics, 15, 7567-7576. https://doi.org/10.1039/c3cp44350g
Seidler, P. & Christiansen, O. (2007). Vibrational excitation energies from vibrational coupled cluster response theory. Journal of Chemical Physics, 126, 204101/1-204101/11.
Seidler, P., Kongsted, J. & Christiansen, O. (2007). Calculation of vibrational infrared intensities and raman activities using explicit anharmonic wave functions. Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory, 111, 11205-11213.
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.
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.

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Revideret 30.06.2026
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Lene Conley