Institut for Kemi

Aarhus Universitets segl

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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
Coriani, S., Fransson, T., Christiansen, O. & Norman, P. (2012). Asymmetric-Lanczos-Chain-Driven Implementation of Electronic Resonance Convergent Coupled-Cluster Linear Response Theory. Journal of Chemical Theory and Computation, 8(5), 1616-1628. https://doi.org/10.1021/ct200919e
Coriani, S., Christiansen, O., Fransson, T. & Norman, P. (2012). Coupled-cluster response theory for near-edge x-ray-absorption fine structure of atoms and molecules. Physical Review A, 85, 022507(1-8). https://doi.org/10.1103/PhysRevA.85.022507
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
List, N. H., Olsen, J. M. H., Rocha-Rinza, T., Christiansen, O. & Kongsted, J. (2012). Performance of Popular XC-Functionals for the Description of Excitation Energies in GFP-Like Chromophore Models. International Journal of Quantum Chemistry, 112(3), 789-800. https://doi.org/10.1002/qua.23059
Schwabe, T., Sneskov, K., Olsen, J. M. H., Kongsted, J., Christiansen, O. & Hättig, C. (2012). PERI-CC2: a polarizable embedded RI-CC2 method. Journal of Chemical Theory and Computation. https://doi.org/10.1021/ct3003749
Christiansen, O. (2012). Selected new developments in vibrational structure theory: potential construction and vibrational wave function calculations. Physical Chemistry Chemical Physics, 14(19), 6672-6687. https://doi.org/10.1039/C2CP40090A
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
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.
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
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.
Schwabe, T., Olsen, J. M. H., Sneskov, K., Kongsted, J. & Christiansen, O. (2011). Solvation Effects on Electronic Transitions: Exploring the Performance of Advanced Solvent Potentials in Polarizable Embedding Calculations. Journal of Chemical Theory and Computation, 7, 2209-2217. https://doi.org/10.1021/ct200258g
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
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
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
Seidler, P., Sparta, M. & Christiansen, O. (2011). Vibrational coupled cluster response theory: A general implementation. Journal of Chemical Physics, 134, 054119–15.
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.
Hansen, M. B., Seidler, P., Gyorffy, W. & Christiansen, O. (2010). A Lanczos--chain Driven Approach for Calculating Damped Vibrational Configuration Interaction Response Functions. Journal of Chemical Physics, 133, 114102. https://doi.org/10.1063/1.3467889
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
Hansen, M. B., Sparta, M., Seidler, P., Toffoli, D. & Christiansen, O. (2010). New Formulation and Implementation of Vibrational Self-Consistent Field Theory. Journal of Chemical Theory and Computation, 6, 235-248.
Rinza, T. R., Christiansen, O., Rahbek, D. B., Klærke, B., Andersen, L. H., Lincke, K. & Nielsen, M. B. (2010). Spectroscopic Implications of the Electron Donor–Acceptor Effect in the Photoactive Yellow Protein Chromophore. Chemistry: A European Journal, 16(39), 11977-11984. https://doi.org/10.1002/chem.201000417
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.
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.
Gras, E. M., Toffoli, D. & Christiansen, O. (2009). A hierarchy of potential energy surfaces constructed from energies end energy derivatives calculated on grids. Journal of Chemical Physics, 130(13).
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.

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Revideret 09.06.2022
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Lene Conley