Institut for Kemi

Aarhus Universitets segl

Publications

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Klinting, E. L., Thomsen, B., Godtliebsen, I. H. & Christiansen, O. (2017). General Fit-Basis Functions and Specialized Coordinates in an Adaptive Density-Guided Approach to Potential Energy Surfaces. 1. Poster-session præsenteret på WATOC 2017, München, Tyskland. http://www.watoc2017.com/files/WATOC17/Downloads/WATOC%202017_final%20program.pdf
Madsen, N. K., Godtliebsen, I. H. & Christiansen, O. (2017). Tensor-decomposed vibrational coupled-cluster theory. Poster-session præsenteret på WATOC 2017, München, Tyskland.
König, C., Hansen, M. B., Godtliebsen, I. H. & Christiansen, O. (2016). FALCON: a method for flexible adaptation of local coordinates of nuclei. The Journal of Chemical Physics, 144(7), Artikel 074108. https://doi.org/10.1063/1.4941846
König, C. & Christiansen, O. (2016). Linear-scaling generation of potential energy surfaces using a double incremental expansion. The Journal of Chemical Physics, 145(6), Artikel 064105. https://doi.org/10.1063/1.4960189
König, C. & Christiansen, O. (2015). Automatic determination of important mode–mode correlations in many-mode vibrational wave functions. Journal of Chemical Physics, 142, Artikel 144115. https://doi.org/10.1063/1.4916518
Godtliebsen, I. H. & Christiansen, O. (2015). Calculating vibrational spectra without determining excited eigenstates: Solving the complex linear equations of damped response theory for vibrational configuration interaction and vibrational coupled cluster states. The Journal of Chemical Physics, 143(13), Artikel 134108. https://doi.org/10.1063/1.4932010
Hršak, D., Holmegaard, L., Poulsen, A. S., List, N. H., Kongsted, J., Denofrio, M. P., Erra-Balsells, R., Cabrerizo, F. M., Christiansen, O. & Ogilby, P. R. (2015). 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
Klinting, E. L., König, C. & Christiansen, O. (2015). Hybrid Optimized and Localized Vibrational Coordinates. The Journal of Physical Chemistry Part A, 119(44), 11007-11021. https://doi.org/10.1021/acs.jpca.5b08496
Hršak, D., Khah, A. M., Christiansen, O. & Hättig, C. (2015). Polarizable Embedded RI-CC2 Method for Two-Photon Absorption Calculations. Journal of Chemical Theory and Computation, 11(8), 3669-3678. Artikel acs.jctc.5b00496. https://doi.org/10.1021/acs.jctc.5b00496
Godtliebsen, I. H., Hansen, M. B. & Christiansen, O. (2015). Tensor decomposition techniques in the solution of vibrational coupled cluster response theory eigenvalue equations. Journal of Chemical Physics, 142(2), Artikel 024105. https://doi.org/10.1063/1.4905160
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
List, N. H., Pimenta, F. M., Holmegaard, L., Jensen, R. L., Etzerodt, M., Schwabe, T., Kongsted, J., Ogilby, P. R. & Christiansen, O. (2014). Effect of chromophore encapsulation on linear and nonlinear optical properties: the case of "miniSOG", a protein-encased flavin. Physical Chemistry Chemical Physics, 16(21), 9950-9959. https://doi.org/10.1039/c3cp54470b
Kamarchik, E., Toffoli, D., Christiansen, O. & Bowman, J. M. (2014). Ab initio potential energy and dipole moment surfaces of the F- (H2O) complex. Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 119, 59-62. https://doi.org/10.1016/j.saa.2013.04.076
List, N. H., Coriani, S., Christiansen, O. & Kongsted, J. (2014). Identifying the Hamiltonian structure in linear response theory. Journal of Chemical Physics, 140(22), Artikel 224103. https://doi.org/10.1063/1.4881145
List, N. H., Coriani, S., Kongsted, J. & Christiansen, O. (2014). Lanczos-driven coupled-cluster damped linear response theory for molecules in polarizable environments. Journal of Chemical Physics, 141(24), Artikel 244107. https://doi.org/10.1063/1.4903981
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
Aidas, K., Angeli, C., Bak, K. L., Bakken, V., Bast, R., Boman, L., Christiansen, O., Cimiraglia, R., Coriani, S., Dahle, P., Dalskov, E. K., Ekström, U., Enevoldsen, T., Eriksen, J. J., Ettenhuber, P., Fernández, B., Ferrighi, L., Fliegl, H., Frediani, L. ... Ågren, H. (2014). The Dalton quantum chemistry program system. Wiley Interdisciplinary Reviews: Computational Molecular Science, 4(3), 269–284. https://doi.org/10.1002/wcms.1172
Godtliebsen, I. H. & Christiansen, O. (2013). A band Lanczos approach for calculation of vibrational coupled cluster response functions: simultaneous calculation of IR and Raman anharmonic spectra for the complex of pyridine and a silver cation. Physical Chemistry Chemical Physics, 15, 10035-10048. https://doi.org/10.1039/C3CP50283J
Fransson, T., Coriani, S., Christiansen, O. & Norman, P. (2013). Carbon X-ray absorption spectra of fluoroethenes and acetone: A study at the coupled cluster, density functional, and static-exchange levels of theory. Journal of Chemical Physics, 138(12), Artikel 124311. https://doi.org/10.1063/1.4795835
Kauczor, J., Norman, P., Christiansen, O. & Coriani, S. (2013). Communication: A reduced-space algorithm for the solution of the complex linear response equations used in coupled cluster damped response theory. Journal of Chemical Physics, 139(21), Artikel 211102. https://doi.org/10.1063/1.4840275
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
Sauer, S. P. A., Haq, I. U., Sabin, J. R., Oddershede, J., Christiansen, O. & Coriani, S. (2013). Coupled cluster calculations of mean excitation energies of the noble gas atoms He, Ne and Ar and of the H2 molecule. Molecular Physics, 112(5-6), 751-761. https://doi.org/10.1080/00268976.2013.858192
Eriksen, J. J., Sauer, S. P. A., Mikkelsen, K. V., Christiansen, O., Aa. Jensen, H. J. & Kongsted, J. (2013). Failures of TDDFT in describing the lowest intramolecular charge-transfer excitation in para-nitroaniline. Molecular Physics, 111(9-11), 1235-1248. https://doi.org/10.1080/00268976.2013.793841
Guevara-Vela, J. M., Chávez-Calvillo, R., García-Revilla, M., Hernández-Trujillo, J., Christiansen, O., Francisco, E., MartínPendás, A. & Rocha-Rinza, T. (2013). Hydrogen-Bond Cooperative Effects in Small Cyclic Water Clusters as Revealed by the Interacting Quantum Atoms Approach. Chemistry: A European Journal, 19(42), 14304-14315. https://doi.org/10.1002/chem.201300656
Cukras, J., Coriani, S., Decleva, P., Christiansen, O. & Norman, P. (2013). Photoionization cross section by Stieltjes imaging applied to coupled cluster Lanczos pseudo-spectra. Journal of Chemical Physics, 139(9), Artikel 094103. https://doi.org/10.1063/1.4819126

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Revideret 09.06.2022
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Lene Conley