Institut for Kemi

Aarhus Universitets segl

Publications

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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.
Hansen, M. B., Christiansen, O. & Hättig, C. (2009). Automated calculation of anharmonic vibrational contributions to first hyperpolarizabilities: Quadratic response functions from vibrational configuration interaction wave functions. Journal of Chemical Physics, 131(15).
Seidler, P. & Christiansen, O. (2009). Automatic derivation and evaluation of vibrational coupled cluster theory equations. Journal of Chemical Physics, 131(23).
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.
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.
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
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.
Gyorffy, W., Seidler, P. & Christiansen, O. (2009). Solving the eigenvalue equations of correlated vibrational structure methods: Preconditioning and targeting strategies. Journal of Chemical Physics, 131, 024108.
Gras, E. M., Barroso, J. M., Besalu, E., Christiansen, O. & Luis, J. M. (2009). The vibrational auto-adjusting perturbation theory. Theoretical Chemistry Accounts, 123(1-2), 41-49.
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.
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.
Hansen, M. B., Christiansen, O., Toffoli, D. & Kongsted, J. (2008). A virtual vibrational self-consistent-field method for efficient calculation of molecular vibrational partition functions and thermal effects on molecular properties. Journal of Chemical Physics, 128, 174106.
Madsen, M. S., Gross, A., Falsig, H., Osted, A., Kongsted, J., Mikkelsen, K. V. & Christiansen, O. (2008). Determination of rate constants for the uptake process involving SO2 and an aerosol particle. A quantum mechanics/molecular mechanics and quantum statistical investigation. Chemical Physics, 348(1-3), 21-30.
Johnsen, M., Paterson, M. J., Arnbjerg, J., Christiansen, O., Nielsen, C. B., Jørgensen, M. & Ogilby, P. R. (2008). Effects of Conjugation Length and Resonance Enhancement on Two-Photon Absorption in Phenylene-Vinylene Oligomers. Physical Chemistry Chemical Physics, 10, 1177-1191.
Aidas, K., Mogelhoj, A., Nielsson, E. JK., Johnson, M. S., Mikkelsen, K. V., Christiansen, O., Soderhjelm, P. & Kongsted, J. (2008). On the performance of quantum chemical methods to predict solvatochromic effects: The case of acrolein in aqueous solution. Journal of Chemical Physics, 128(19), 194503.
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.
Hansen, M. B., Toffoli, D., Christiansen, O. & Kongsted, J. (2008). Vibrational contributions to indirect spin-spin coupling constants calcualted via variational anharmoic approaches. Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory, 112, 8436-8445.
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.
B. Nielsen, C., Christiansen, O., V. Mikkelsen, K. & Kongsted, J. (2007). Density functional self-consistent quantum mechanics/molecular mechanics theory for linear and non-linear molecular properties: Applications to solvated water and formaldehyde. Journal of Chemical Physics, 126, 154112/1-154112/18.
Aidas, K., Kongsted, J., B. Nielsen, C., V. Mikkelsen, K., Christiansen, O. & Ruud, K. (2007). Gauge-origin independent magnetizabilities from quantum mechanics/molecular mechanics models:Theory and application to liquid water. Chem. Phys. Letters, 442, 322-328.
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.
Kongsted, J., B. Nielsen, C., V. Mikkelsen, K., Christiansen, O. & Ruud, K. (2007). Nuclear magnetic shielding constants of liquid water. Insights from hybrid quantum mechanics/molecular mechanics models. Journal of Chemical Physics, 126, 034510/1-034510/8.
Arnbjerg, J., J. Paterson, M., B. Nielsen, C., Jørgensen, M., Christiansen, O. & Ogilby, P. R. (2007). One- and two-photon photosensitized singlet oxygen production: Characterization of aromatic ketones as sensitizer standards. Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory, 111, 5756-5767.
Aidas, K., Møgelhøj, A., Kjær, H., B. Nielsen, C., V. Mikkelsen, K., Ruud, K., Christiansen, O. & Kongsted, J. (2007). Solvent effects on nmr isotropic shielding constants: A comparison between explicit polarizable discrete and continuum approaches. Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory, 111, 4199-4210.

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Revideret 09.06.2022
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Lene Conley