Institut for Kemi

Aarhus Universitets segl

Publications

Sortér efter: Dato | Forfatter | Titel

Seidler, P. & Christiansen, O. (2009). Automatic derivation and evaluation of vibrational coupled cluster theory equations. Journal of Chemical Physics, 131(23).
Seidler, P., Kaga, T., Yagi, K., Christiansen, O. & Hirao, K. (2009). On the coupling strength in potential energy surfaces for vibrational calculations. Chemical Physics Letters, 483(1-3), 138-142.
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.
Seidler, P., Sparta, M. & Christiansen, O. (2011). Vibrational coupled cluster response theory: A general implementation. Journal of Chemical Physics, 134, 054119–15.
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
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
Schmitz, G., Madsen, N. K. & Christiansen, O. (2017). Atomic-batched tensor decomposed two-electron repulsion integrals. Journal of Chemical Physics, 146(13), Artikel 134112. https://doi.org/10.1063/1.4979571
Schmitz, G. A. & Christiansen, O. (2017). Accuracy of Frequencies Obtained with the Aid of Explicitly Correlated Wave Function Based Methods. Journal of Chemical Theory and Computation, 13(8), 3602-3613. https://doi.org/10.1021/acs.jctc.7b00476
Schmitz, G. & Christiansen, O. (2018). Gaussian process regression to accelerate geometry optimizations relying on numerical differentiation. The Journal of Chemical Physics, 148(24), 241704. Artikel 241704. https://doi.org/10.1063/1.5009347
Schmitz, G. A. & Christiansen, O. (2018). Assessment of the overlap metric in the context of RI-MP2 and atomic batched tensor decomposed MP2. Chemical Physics Letters, 701(8), 7-14. https://doi.org/10.1016/j.cplett.2018.04.014
Schmitz, G., Artiukhin, D. G. & Christiansen, O. (2019). Approximate high mode coupling potentials using Gaussian process regression and adaptive density guided sampling. Journal of Chemical Physics, 150(13), Artikel 131102. https://doi.org/10.1063/1.5092228
Schmitz, G., Godtliebsen, I. H. & Christiansen, O. (2019). Machine learning for potential energy surfaces: An extensive database and assessment of methods. The Journal of Chemical Physics, 150(24), Artikel 244113. https://doi.org/10.1063/1.5100141
Schmitz, G., Klinting, E. L. & Christiansen, O. (2020). A Gaussian process regression adaptive density guided approach for potential energy surface construction. Journal of Chemical Physics, 153(6), Artikel 064105. https://doi.org/10.1063/5.0015344
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
Rogers, J., Lee, T.-H., Pakdel, S., Xu, W., Dobrosavljevic, V., Yao, Y.-X., Christiansen, O. & Lanata, N. (2021). Bypassing the computational bottleneck of quantum-embedding theories for strong electron correlations with machine learning. Physical Review Research , 3(1), Artikel 013101. https://doi.org/10.1103/PhysRevResearch.3.013101
Rinza, T. R., Christiansen, O., Rajput, J., Gopalan, A., Rahbek, D. B., Andersen, L. H., Bochenkova, A., Granovsky, A. A., Bravaya, K. B., Nemukhin, A. V., Christiansen, K. L. & Nielsen, M. B. (2009). Gas phase absorption studies of photoactive yellow protein chromophore derivatives. Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory, 113(34), 9442-9449. https://doi.org/10.1021/jp904660w
Rinza, T. R. & Christiansen, O. (2009). Linear Response Coupled Cluster Study of the Benzene Excimer. Chemical Physics Letters, 482(1-3), 44-49.
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
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
Rajput, J., Rahbek, D. B., Andersen, L. H., Rinza, T. R., Christiansen, O., Bravaya, K. B., Erokhin, A. V., Bochenkova, A. V., Solntsev, K. M., Dong, J., Kowalik, J., Tolbert, L. M., Åxman Petersen, M. & Brøndsted Nielsen, M. (2009). Photoabsorption studies of neutral green fluorescent protein model chromophores in vacuo. Physical Chemistry Chemical Physics, 11, 9996-10002. https://doi.org/10.1039/b914276b
Paterson, M. J., Christiansen, O., Jensen, F. & Ogilby, P. R. (2006). Overview of Theoretical and Computational Methods Applied to the Oxygen-Organic Molecule Photosystem. Photochemistry and Photobiology, 82, 1136-1160. https://doi.org/10.1562/2006-03-17-IR-851
Paterson, M. J., Christiansen, O., Pawlowski, F., Jørgensen, P., Hättig, C., Helgaker, T. & Salek, P. (2006). Benchmarking two-photon absorption with CC3 quadratic response theory,and comparison with density-functional response theory. Journal of Chemical Physics, 124, 054322-1- 054322-10.
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.
Osted, A., Kongsted, J., Mikkelsen, K. V. & Christiansen, O. (2003). Cc2 dielectric continuum and cc2/molecular mechanics models. Journal of Chemical Physics, 101, 2055-2071.
Osted, A., Kongsted, J. & Christiansen, O. (2005). Theoretical study of the electronic gas-phase spectrum of glycine, alanine, and related amines and carboxylic acids. Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory, 109, 1430-1440.

Viser resultater 26 til 50 ud af 168

Forrige

1

2

3

4

5

6

7

Næste

Revideret 30.06.2026
-
Lene Conley