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.
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
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.
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.
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.