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Department of Chemistry

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 presented at WATOC 2017, München, Germany. 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 presented at WATOC 2017, München, Germany.

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), Article 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), Article 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, Article 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), Article 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. Article 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), Article 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), Article 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), Article 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), Article 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), Article 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), Article 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), Article 094103. https://doi.org/10.1063/1.4819126

Displaying results 51 to 75 out of 168

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Revised 17.04.2023

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Lene Conley