Aarhus University Seal / Aarhus Universitets segl

Ove Christiansen

  1. 2021
  2. Published

    Quantum embedding description of the Anderson lattice model with the ghost Gutzwiller approximation. / Frank, Marius Sebastian; Lee, Tsung-Han; Bhattacharyya, Gargee; Tsang, Pak Ki Henry; Quito, Victor L. ; Dobrosavljevic, Vladimir; Christiansen, Ove; Lanata, Nicola.

    In: Physical Review B - Condensed Matter and Materials Physics, Vol. 104, No. 8, L081103 , 08.2021.

    Research output: Contribution to journal/Conference contribution in journal/Contribution to newspaperLetterResearchpeer-review

  3. Published

    Calculating vibrational excitation energies using tensor-decomposed vibrational coupled-cluster response theory. / Madsen, Niels Kristian Kjærgård; Jensen, Rasmus Berg; Christiansen, Ove.

    In: Journal of Chemical Physics, Vol. 154, No. 5, 054113, 02.2021.

    Research output: Contribution to journal/Conference contribution in journal/Contribution to newspaperJournal articleResearchpeer-review

  4. Published

    Bypassing the computational bottleneck of quantum-embedding theories for strong electron correlations with machine learning. / Rogers, John ; Lee, Tsung-Han; Pakdel, Sahar; Xu, Wenhu; Dobrosavljevic, Vladimir; Yao, Yong-Xin; Christiansen, Ove; Lanata, Nicola.

    In: Physical Review Research , Vol. 3, No. 1, 013101, 2021.

    Research output: Contribution to journal/Conference contribution in journal/Contribution to newspaperJournal articleResearchpeer-review

  5. 2020
  6. Published

    A general implementation of time-dependent vibrational coupled-cluster theory. / Madsen, Niels Kristian Kjærgård; Jensen, Andreas Buchgraitz; Hansen, Mads Bøttger; Christiansen, Ove.

    In: Journal of Chemical Physics, Vol. 153, No. 23, 234109, 12.2020.

    Research output: Contribution to journal/Conference contribution in journal/Contribution to newspaperJournal articleResearchpeer-review

  7. Published

    Vibrationally resolved coupled-cluster xray absorption spectra from vibrational configuration interaction anharmonic calculations. / Moitra, Torsha; Madsen, Diana; Christiansen, Ove; Coriani, Sonia.

    In: The Journal of Chemical Physics, Vol. 153, No. 23, 234111, 12.2020.

    Research output: Contribution to journal/Conference contribution in journal/Contribution to newspaperJournal articleResearchpeer-review

  8. Published

    Time-dependent vibrational coupled cluster with variationally optimized time-dependent basis sets. / Madsen, Niels Kristian Kjærgård; Hansen, Mads Bøttger; Christiansen, Ove; Zoccante, Alberto.

    In: Journal of Chemical Physics, Vol. 153, No. 17, 174108, 11.2020.

    Research output: Contribution to journal/Conference contribution in journal/Contribution to newspaperJournal articleResearchpeer-review

  9. Published

    A Gaussian process regression adaptive density guided approach for potential energy surface construction. / Schmitz, Gunnar; Klinting, Emil Lund; Christiansen, Ove.

    In: Journal of Chemical Physics, Vol. 153, No. 6, 064105, 08.2020.

    Research output: Contribution to journal/Conference contribution in journal/Contribution to newspaperJournal articleResearchpeer-review

  10. Published

    MR-MCTDH[n] : Flexible Configuration Spaces and Nonadiabatic Dynamics within the MCTDH[n] Framework. / Madsen, Niels Kristian; Hansen, Mads Bøttger; Worth, Graham A.; Christiansen, Ove.

    In: Journal of Chemical Theory and Computation, Vol. 16, No. 7, 14.07.2020, p. 4087-4097.

    Research output: Contribution to journal/Conference contribution in journal/Contribution to newspaperJournal articleResearchpeer-review

  11. Published

    Extended vibrational coupled cluster : Stationary states and dynamics. / Hansen, Mads Bøttger; Madsen, Niels Kristian Kjærgård; Christiansen, Ove.

    In: Journal of Chemical Physics, Vol. 153, No. 4, 044133, 07.2020.

    Research output: Contribution to journal/Conference contribution in journal/Contribution to newspaperJournal articleResearchpeer-review

  12. Published

    Vibrational Coupled Cluster Computations in Polyspherical Coordinates with the Exact Analytical Kinetic Energy Operator. / Klinting, Emil Lund; Lauvergnat, David; Christiansen, Ove.

    In: Journal of Chemical Theory and Computation, Vol. 16, No. 7, 07.2020, p. 4505-4520.

    Research output: Contribution to journal/Conference contribution in journal/Contribution to newspaperJournal articleResearchpeer-review

  13. Published

    Adaptive density-guided approach to double incremental potential energy surface construction. / Artiukhin, Denis; Klinting, Emil Lund; König, Carolin; Christiansen, Ove.

    In: Journal of Chemical Physics, Vol. 152, No. 19, 194105, 05.2020.

    Research output: Contribution to journal/Conference contribution in journal/Contribution to newspaperJournal articleResearchpeer-review

  14. Published

    Systematic and variational truncation of the configuration space in the multiconfiguration time-dependent Hartree method : the MCTDH[n] hierarchy. / Madsen, Niels Kristian; Hansen, Mads Bøttger; Worth, Graham A.; Christiansen, Ove.

    In: Journal of Chemical Physics, Vol. 152, No. 8, 084101, 02.2020.

    Research output: Contribution to journal/Conference contribution in journal/Contribution to newspaperJournal articleResearchpeer-review

  15. Published

    Toward Accurate Theoretical Vibrational Spectra : A Case Study for Maleimide. / Klinting, Emil Lund; Christiansen, Ove; König, Carolin.

    In: Journal of Physical Chemistry A, Vol. 124, No. 13, 2020, p. 2616-2627.

    Research output: Contribution to journal/Conference contribution in journal/Contribution to newspaperJournal articleResearchpeer-review

  16. 2019
  17. Published

    Vibrationally resolved emission spectra of luminescent conjugated oligothiophenes from anharmonic calculations. / Madsen, Diana; Christiansen, Ove; Norman, Patrick; Koenig, Carolin.

    In: Physical Chemistry Chemical Physics, Vol. 21, No. 31, 08.2019, p. 17410-17422.

    Research output: Contribution to journal/Conference contribution in journal/Contribution to newspaperJournal articleResearchpeer-review

  18. Published

    Approximate high mode coupling potentials using Gaussian process regression and adaptive density guided sampling. / Schmitz, Gunnar; Artiukhin, Denis G.; Christiansen, Ove.

    In: Journal of Chemical Physics, Vol. 150, No. 13, 131102, 04.2019.

    Research output: Contribution to journal/Conference contribution in journal/Contribution to newspaperJournal articleResearchpeer-review

  19. Published

    Machine learning for potential energy surfaces : An extensive database and assessment of methods. / Schmitz, Gunnar; Godtliebsen, Ian Heide; Christiansen, Ove.

    In: The Journal of Chemical Physics, Vol. 150, No. 24, 244113, 2019.

    Research output: Contribution to journal/Conference contribution in journal/Contribution to newspaperJournal articleResearchpeer-review

  20. Published

    Time-dependent vibrational coupled cluster theory : Theory and implementation at the two-mode coupling level. / Hansen, Mads Bøttger; Madsen, Niels Kristian; Zoccante, Alberto; Christiansen, Ove.

    In: The Journal of Chemical Physics, Vol. 151, No. 15, 154116, 2019.

    Research output: Contribution to journal/Conference contribution in journal/Contribution to newspaperJournal articleResearchpeer-review

  21. 2018
  22. Published

    Exponential parameterization of wave functions for quantum dynamics : Time-dependent Hartree in second quantization. / Madsen, Niels Kristian; Hansen, Mads Bøttger; Zoccante, Alberto; Monrad, Kasper; Hansen, Mikkel Bo; Christiansen, Ove.

    In: Journal of Chemical Physics, Vol. 149, No. 13, 134110, 07.10.2018.

    Research output: Contribution to journal/Conference contribution in journal/Contribution to newspaperJournal articleResearchpeer-review

  23. Published

    Gaussian process regression to accelerate geometry optimizations relying on numerical differentiation. / Schmitz, Gunnar; Christiansen, Ove.

    In: The Journal of Chemical Physics, Vol. 148, No. 24, 241704, 28.06.2018, p. 241704.

    Research output: Contribution to journal/Conference contribution in journal/Contribution to newspaperJournal articleResearchpeer-review

  24. Published

    Assessment of the overlap metric in the context of RI-MP2 and atomic batched tensor decomposed MP2. / Schmitz, Gunnar Alexander; Christiansen, Ove.

    In: Chemical Physics Letters, Vol. 701, No. 8, 06.2018, p. 7-14.

    Research output: Contribution to journal/Conference contribution in journal/Contribution to newspaperJournal articleResearchpeer-review

  25. Published

    Employing general fit-bases for construction of potential energy surfaces with an adaptive density-guided approach. / Klinting, Emil Lund; Thomsen, Bo; Godtliebsen, Ian Heide; Christiansen, Ove.

    In: Journal of Chemical Physics, Vol. 148, No. 6, 064113, 14.02.2018.

    Research output: Contribution to journal/Conference contribution in journal/Contribution to newspaperJournal articleResearchpeer-review

  26. Published

    Tensor-decomposed vibrational coupled-cluster theory: Enabling large-scale, highly accurate vibrational-structure calculations. / Madsen, Niels Kristian; Godtliebsen, Ian H; Losilla, Sergio A; Christiansen, Ove.

    In: Journal of Chemical Physics, Vol. 148, No. 2, 14.01.2018, p. 024103.

    Research output: Contribution to journal/Conference contribution in journal/Contribution to newspaperJournal articleResearchpeer-review

  27. Published

    Anharmonic vibrational spectra from double incremental potential energy and dipole surfaces. / Madsen, Diana; Christiansen, Ove; König, Carolin.

    In: Physical Chemistry Chemical Physics, Vol. 20, No. 5, 02.01.2018, p. 3445-3456.

    Research output: Contribution to journal/Conference contribution in journal/Contribution to newspaperJournal articleResearchpeer-review

  28. 2017
  29. Published

    Tensor-decomposed vibrational coupled-cluster theory. / Madsen, Niels Kristian; Godtliebsen, Ian Heide; Christiansen, Ove.

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

    Research output: Contribution to conferencePosterResearch

  30. Published

    General Fit-Basis Functions and Specialized Coordinates in an Adaptive Density-Guided Approach to Potential Energy Surfaces. / Klinting, Emil Lund; Thomsen, Bo; Godtliebsen, Ian Heide; Christiansen, Ove.

    2017. 1 Poster session presented at WATOC 2017, München, Germany.

    Research output: Contribution to conferencePosterCommunication

  31. Published

    Accuracy of Frequencies Obtained with the Aid of Explicitly Correlated Wave Function Based Methods. / Schmitz, Gunnar Alexander; Christiansen, Ove.

    In: Journal of Chemical Theory and Computation, Vol. 13, No. 8, 08.08.2017, p. 3602-3613.

    Research output: Contribution to journal/Conference contribution in journal/Contribution to newspaperJournal articleResearchpeer-review

  32. Published

    Atomic-batched tensor decomposed two-electron repulsion integrals. / Schmitz, Gunnar; Madsen, Niels Kristian; Christiansen, Ove.

    In: Journal of Chemical Physics, Vol. 146, No. 13, 134112, 07.04.2017.

    Research output: Contribution to journal/Conference contribution in journal/Contribution to newspaperJournal articleResearchpeer-review

  33. Published

    Efficient algorithms for solving the non-linear vibrational coupled-cluster equations using full and decomposed tensors. / Madsen, Niels K.; Godtliebsen, Ian H.; Christiansen, Ove.

    In: Journal of Chemical Physics, Vol. 146, No. 13, 134110, 07.04.2017.

    Research output: Contribution to journal/Conference contribution in journal/Contribution to newspaperJournal articleResearchpeer-review

  34. Published

    Density matrices and iterative natural modals in vibrational structure theory. / Battocchio, Giovanni; Madsen, Niels Kristian; Christiansen, Ove.

    In: Molecular Physics, Vol. 115, No. 1-2, 2017, p. 228-240.

    Research output: Contribution to journal/Conference contribution in journal/Contribution to newspaperJournal articleResearchpeer-review

  35. 2016
  36. Published

    FALCON: a method for flexible adaptation of local coordinates of nuclei. / König, Carolin; Hansen, Mads Bøttger; Godtliebsen, Ian Heide; Christiansen, Ove.

    In: The Journal of Chemical Physics, Vol. 144, 074108, 19.02.2016.

    Research output: Contribution to journal/Conference contribution in journal/Contribution to newspaperJournal articleResearchpeer-review

  37. Published

    Linear-scaling generation of potential energy surfaces using a double incremental expansion. / König, Carolin; Christiansen, Ove.

    In: The Journal of Chemical Physics, Vol. 145, No. 6, 064105, 2016.

    Research output: Contribution to journal/Conference contribution in journal/Contribution to newspaperJournal articleResearchpeer-review

  38. 2015
  39. Published

    Polarizable Embedded RI-CC2 Method for Two-Photon Absorption Calculations. / Hršak, Dalibor; Khah, Alireza Marefat; Christiansen, Ove; Hättig, Christof.

    In: Journal of Chemical Theory and Computation, Vol. 11, No. 8, acs.jctc.5b00496, 13.07.2015, p. 3669-3678.

    Research output: Contribution to journal/Conference contribution in journal/Contribution to newspaperJournal articleResearchpeer-review

  40. Published

    Automatic determination of important mode–mode correlations in many-mode vibrational wave functions. / König, Carolin; Christiansen, Ove.

    In: Journal of Chemical Physics, Vol. 142, 144115, 2015.

    Research output: Contribution to journal/Conference contribution in journal/Contribution to newspaperJournal articleResearchpeer-review

  41. Published

    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. / Godtliebsen, Ian H.; Christiansen, Ove.

    In: The Journal of Chemical Physics, Vol. 143, No. 13, 134108, 2015.

    Research output: Contribution to journal/Conference contribution in journal/Contribution to newspaperJournal articleResearchpeer-review

  42. Published

    Experimental and computational study of solvent effects on one- and two-photon absorption spectra of chlorinated harmines. / Hršak, Dalibor; Holmegaard, Lotte; Poulsen, Anton Søgaard; List, Nanna Holmgaard; Kongsted, Jacob; Denofrio, Maria Paula; Erra-Balsells, Rosa; Cabrerizo, Franco Martin; Christiansen, Ove; Ogilby, Peter Remsen.

    In: Physical Chemistry Chemical Physics, Vol. 17, 2015, p. 12090-12099.

    Research output: Contribution to journal/Conference contribution in journal/Contribution to newspaperJournal articleResearchpeer-review

  43. Published

    Hybrid Optimized and Localized Vibrational Coordinates. / Klinting, Emil Lund; König, Carolin; Christiansen, Ove.

    In: The Journal of Physical Chemistry Part A, Vol. 119, No. 44, 2015, p. 11007-11021.

    Research output: Contribution to journal/Conference contribution in journal/Contribution to newspaperJournal articleResearchpeer-review

  44. Published

    Tensor decomposition techniques in the solution of vibrational coupled cluster response theory eigenvalue equations. / Godtliebsen, Ian H; Hansen, Mads Bøttger; Christiansen, Ove.

    In: Journal of Chemical Physics, Vol. 142, No. 2, 024105, 2015.

    Research output: Contribution to journal/Conference contribution in journal/Contribution to newspaperJournal articleResearchpeer-review

  45. 2014
  46. Published

    Ab initio potential energy and dipole moment surfaces of the F- (H2O) complex. / Kamarchik, Eugene; Toffoli, Daniele; Christiansen, Ove; Bowman, Joel M.

    In: Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, Vol. 119, 2014, p. 59-62.

    Research output: Contribution to journal/Conference contribution in journal/Contribution to newspaperJournal articleResearchpeer-review

  47. Published

    A simple state-average procedure determining optimal coordinates for anharmonic vibrational calculations. / Thomsen, Bo; Yagi, Kiyoshi; Christiansen, Ove.

    In: Chemical Physics Letters, Vol. 610-611, 2014, p. 288-297.

    Research output: Contribution to journal/Conference contribution in journal/Contribution to newspaperJournal articleResearchpeer-review

  48. Published

    Effect of chromophore encapsulation on linear and nonlinear optical properties : the case of "miniSOG", a protein-encased flavin. / List, Nanna Holmgaard; Pimenta, Frederico M.; Holmegaard, Lotte; Jensen, Rasmus Lybech; Etzerodt, Michael; Schwabe, Tobias; Kongsted, Jacob; Ogilby, Peter R; Christiansen, Ove.

    In: Physical Chemistry Chemical Physics, Vol. 16, No. 21, 2014, p. 9950-9959.

    Research output: Contribution to journal/Conference contribution in journal/Contribution to newspaperJournal articleResearchpeer-review

  49. Published

    Identifying the Hamiltonian structure in linear response theory. / List, Nanna Holmgaard; Coriani, Sonia; Christiansen, Ove; Kongsted, Jacob.

    In: Journal of Chemical Physics, Vol. 140, No. 22, 224103, 2014.

    Research output: Contribution to journal/Conference contribution in journal/Contribution to newspaperJournal articleResearchpeer-review

  50. Published

    Lanczos-driven coupled-cluster damped linear response theory for molecules in polarizable environments. / List, Nanna Holmgaard; Coriani, Sonia; Kongsted, Jacob; Christiansen, Ove.

    In: Journal of Chemical Physics, Vol. 141, No. 24, 244107, 2014.

    Research output: Contribution to journal/Conference contribution in journal/Contribution to newspaperJournal articleResearchpeer-review

  51. Published

    Optimized coordinates in vibrational coupled cluster calculations. / Thomsen, Bo; Yagi, Kiyoshi; Christiansen, Ove.

    In: Journal of Chemical Physics, Vol. 140, No. 15, 154102, 2014.

    Research output: Contribution to journal/Conference contribution in journal/Contribution to newspaperJournal articleResearchpeer-review

  52. Published

    The Dalton quantum chemistry program system. / Aidas, Kestutis; 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.; Hald, K.; Halkier, A.; Hättig, C.; Heiberg, H.; Helgaker, T.; Hennum, A.C.; Hettema, H.; Hjertenæs, E.; Høst, S.; Høyvik, I.-M.; Iozzi, M.F.; Jansík, B.; Jensen, H.J.A.; Jonsson, D.; Jørgensen, P.; Kauczor, J.; Kirpekar, S.; Kjærgaard, T.; Klopper, W.; Knecht, Stefan; Kobayashi, R.; Koch, H.; Kongsted, J.; Krapp, A.; Kristensen, K.; Ligabue, A.; Lutnæs, O.B.; Melo, J.I.; Mikkelsen, K.V.; Myhre, R.H.; Neiss, C.; Nielsen, C.B.; Norman, P.; Olsen, J.; Olsen, J.M.H.; Osted, A.; Packer, M.J.; Pawlowski, F.; Pedersen, T.B.; Provasi, P.F.; Reine, S.; Rinkevicius, Z.; Ruden, T.A.; Ruud, K.; Rybkin, V.V.; Sałek, P.; Samson, C.C.M.; de Merás, A.S.; Saue, T.; Sauer, Stephan P. A.; Schimmelpfennig, B.; Sneskov, K.; Steindal, A.H.; Sylvester-Hvid, K. O.; Taylor, P.R.; Teale, A.M.; Tellgren, E.I.; Tew, D.P.; Thorvaldsen, A.J.; Thøgersen, L.; Vahtras, O.; Watson, M.A.; Wilson, Douglas; Ziolkowski, M.; Ågren, H.

    In: Wiley Interdisciplinary Reviews: Computational Molecular Science, Vol. 4, No. 3, 2014, p. 269–284.

    Research output: Contribution to journal/Conference contribution in journal/Contribution to newspaperJournal articleResearchpeer-review

  53. 2013
  54. Published

    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. / Godtliebsen, Ian Heide; Christiansen, Ove.

    In: Physical Chemistry Chemical Physics, Vol. 15, 2013, p. 10035-10048.

    Research output: Contribution to journal/Conference contribution in journal/Contribution to newspaperJournal articleResearchpeer-review

  55. Published

    Carbon X-ray absorption spectra of fluoroethenes and acetone : A study at the coupled cluster, density functional, and static-exchange levels of theory. / Fransson, Thomas; Coriani, Sonia; Christiansen, Ove; Norman, Patrick.

    In: Journal of Chemical Physics, Vol. 138, No. 12, 124311, 2013.

    Research output: Contribution to journal/Conference contribution in journal/Contribution to newspaperJournal articleResearchpeer-review

  56. Published

    Communication : A reduced-space algorithm for the solution of the complex linear response equations used in coupled cluster damped response theory. / Kauczor, Joanna; Norman, Patrick; Christiansen, Ove; Coriani, Sonia.

    In: Journal of Chemical Physics, Vol. 139, No. 21, 211102, 2013.

    Research output: Contribution to journal/Conference contribution in journal/Contribution to newspaperJournal articleResearchpeer-review

  57. Published

    Computational screening of one-and two-photon spectrally tuned Channelrhodopsin mutants. / Sneskov, Kristian; Olsen, Jógvan Magnus Haugaard; Schwabe, Tobias; Hättig, Christof; Christiansen, Ove; Kongsted, Jacob.

    In: Physical Chemistry Chemical Physics, Vol. 15, 2013, p. 7567-7576.

    Research output: Contribution to journal/Conference contribution in journal/Contribution to newspaperJournal articleResearchpeer-review

  58. Published

    Coupled cluster calculations of mean excitation energies of the noble gas atoms He, Ne and Ar and of the H2 molecule. / Sauer, Stephan P. A.; Haq, Inam U.; Sabin, John R.; Oddershede, Jens; Christiansen, O.; Coriani, Sonia.

    In: Molecular Physics, Vol. 112, No. 5-6, 2013, p. 751-761.

    Research output: Contribution to journal/Conference contribution in journal/Contribution to newspaperJournal articleResearchpeer-review

  59. Published

    Failures of TDDFT in describing the lowest intramolecular charge-transfer excitation in para-nitroaniline. / Eriksen, Janus J.; Sauer, Stephan P. A.; Mikkelsen, Kurt V.; Christiansen, O.; Aa. Jensen, Hans Jørgen; Kongsted, Jacob.

    In: Molecular Physics, Vol. 111, No. 9-11, 2013, p. 1235-1248.

    Research output: Contribution to journal/Conference contribution in journal/Contribution to newspaperJournal articleResearchpeer-review

  60. Published

    Hydrogen-Bond Cooperative Effects in Small Cyclic Water Clusters as Revealed by the Interacting Quantum Atoms Approach. / Guevara-Vela, J.M.; Chávez-Calvillo, R.; García-Revilla, M.; Hernández-Trujillo, J.; Christiansen, O.; Francisco, E.; MartínPendás, A.; Rocha-Rinza, T.

    In: Chemistry: A European Journal, Vol. 19, No. 42, 2013, p. 14304-14315.

    Research output: Contribution to journal/Conference contribution in journal/Contribution to newspaperJournal articleResearchpeer-review

  61. Published

    Photoionization cross section by Stieltjes imaging applied to coupled cluster Lanczos pseudo-spectra. / Cukras, Janusz; Coriani, Sonia; Decleva, Piero; Christiansen, O.; Norman, P.

    In: Journal of Chemical Physics, Vol. 139, No. 9, 094103, 2013.

    Research output: Contribution to journal/Conference contribution in journal/Contribution to newspaperJournal articleResearchpeer-review

  62. Published

    Tensor Decomposition and Vibrational Coupled Cluster Theory. / Godtliebsen, Ian Heide; Thomsen, Bo; Christiansen, Ove.

    In: Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory, Vol. 117, No. 32, 2013, p. 7267-7279.

    Research output: Contribution to journal/Conference contribution in journal/Contribution to newspaperJournal articleResearchpeer-review

  63. 2012
  64. Published

    Approximate inclusion of four-mode couplings in vibrational coupled-cluster theory. / Zoccante, Alberto; Seidler, Peter; Hansen, Mikkel Bo; Christiansen, Ove.

    In: Journal of Chemical Physics, Vol. 136, No. 20, 31.05.2012, p. 204118.

    Research output: Contribution to journal/Conference contribution in journal/Contribution to newspaperJournal articleResearchpeer-review

  65. Published

    Coupled-cluster response theory for near-edge x-ray-absorption fine structure of atoms and molecules. / Coriani, Sonia; Christiansen, Ove; Fransson, Thomas; Norman, Patrick.

    In: Physical Review A, Vol. 85, 08.02.2012, p. 022507(1-8).

    Research output: Contribution to journal/Conference contribution in journal/Contribution to newspaperJournal articleResearchpeer-review

  66. Published

    Asymmetric-Lanczos-Chain-Driven Implementation of Electronic Resonance Convergent Coupled-Cluster Linear Response Theory. / Coriani, Sonia; Fransson, Thomas; Christiansen, Ove; Norman, Patrick.

    In: Journal of Chemical Theory and Computation, Vol. 8, No. 5, 2012, p. 1616-1628.

    Research output: Contribution to journal/Conference contribution in journal/Contribution to newspaperJournal articleResearchpeer-review

  67. Published

    Excited state coupled cluster methods. / Sneskov, Kristian; Christiansen, Ove.

    In: Wiley Interdisciplinary Reviews: Computational Molecular Science, Vol. 2, 2012, p. 566-584.

    Research output: Contribution to journal/Conference contribution in journal/Contribution to newspaperJournal articleResearchpeer-review

  68. Published

    PERI-CC2: a polarizable embedded RI-CC2 method. / Schwabe, Tobias; Sneskov, Kristian; Olsen, Jógvan Magnus Haugaard; Kongsted, Jacob; Christiansen, Ove; Hättig, Christof.

    In: Journal of Chemical Theory and Computation, 2012.

    Research output: Contribution to journal/Conference contribution in journal/Contribution to newspaperJournal articleResearchpeer-review

  69. Published

    Performance of Popular XC-Functionals for the Description of Excitation Energies in GFP-Like Chromophore Models. / List, Nanna Holmgaard; Olsen, Jógvan Magnus Haugaard; Rocha-Rinza, Tomás; Christiansen, Ove; Kongsted, Jacob.

    In: International Journal of Quantum Chemistry, Vol. 112, No. 3, 2012, p. 789-800.

    Research output: Contribution to journal/Conference contribution in journal/Contribution to newspaperJournal articleResearchpeer-review

  70. Published

    Selected new developments in vibrational structure theory: potential construction and vibrational wave function calculations. / Christiansen, Ove.

    In: Physical Chemistry Chemical Physics, Vol. 14, No. 19, 2012, p. 6672-6687.

    Research output: Contribution to journal/Conference contribution in journal/Contribution to newspaperJournal articleResearchpeer-review

  71. Published

    Vibrational absorption spectra from vibrational coupled cluster damped linear response functions calculated using an asymmetric Lanczos algorithm. / Thomsen, Bo; Hansen, Mikkel Bo; Seidler, Peter; Christiansen, Ove.

    In: Journal of Chemical Physics, Vol. 136, No. 12, 2012, p. 124101.

    Research output: Contribution to journal/Conference contribution in journal/Contribution to newspaperJournal articleResearchpeer-review

  72. 2011
  73. Published

    Computation of expectation values from vibrational coupled-cluster at the two-mode coupling level. / Zoccante, Alberto; Seidler, Peter; Christiansen, Ove.

    In: Journal of Chemical Physics, Vol. 134, No. 15, 15.04.2011, p. 154101- 154109.

    Research output: Contribution to journal/Conference contribution in journal/Contribution to newspaperJournal articleResearchpeer-review

  74. Published

    Accurate multimode vibrational calculations using a b-spline basis: theory, tests and application to dioxirane and diazirinone. / Toffoli, Danielle; Sparta, Manuel; Christiansen, Ove.

    In: Molecular Physics, Vol. 109, 2011, p. 673–685.

    Research output: Contribution to journal/Conference contribution in journal/Contribution to newspaperJournal articleResearchpeer-review

  75. Published

    Scrutinizing the effects of polarization in excited state QM/MM calculations. / Sneskov, Kristian; Schwabe, Tobias; Christiansen, Ove; Kongsted, Jacob.

    In: Physical Chemistry Chemical Physics, Vol. 13, 2011, p. 18551-18560.

    Research output: Contribution to journal/Conference contribution in journal/Contribution to newspaperJournal articleResearchpeer-review

  76. Published

    Solvation Effects on Electronic Transitions: Exploring the Performance of Advanced Solvent Potentials in Polarizable Embedding Calculations. / Schwabe, Tobias; Olsen, Jógvan Magnus Haugaard; Sneskov, Kristian; Kongsted, Jacob; Christiansen, Ove.

    In: Journal of Chemical Theory and Computation, Vol. 7, 2011, p. 2209-2217.

    Research output: Contribution to journal/Conference contribution in journal/Contribution to newspaperJournal articleResearchpeer-review

  77. Published

    The polarizable embedding coupled cluster method. / Sneskov, Kristian; Schwabe, Tobias; Kongsted, Jacob; Christiansen, Ove.

    In: Journal of Chemical Physics, Vol. 134, 2011, p. 104108-104123.

    Research output: Contribution to journal/Conference contribution in journal/Contribution to newspaperJournal articleResearchpeer-review

  78. Published

    Unraveling the similarity of the photoabsorption of deprotonated p-coumaric acid in the gas phase and within the photoactive yellow protein. / Rinza, Tomás Rocha; Sneskov, Kristian; Christiansen, Ove; Ryde, Ulf; Kongsted, Jacob.

    In: Physical Chemistry Chemical Physics, Vol. 13, 2011, p. 1585-1589.

    Research output: Contribution to journal/Conference contribution in journal/Contribution to newspaperJournal articleResearchpeer-review

  79. Published

    Vibrational contributions to cubic response functions from vibrational configuration interaction response theory. / Hansen, Mikkel Bo; Christiansen, Ove.

    In: Journal of Chemical Physics, Vol. 135, No. 15, 2011, p. 154107.

    Research output: Contribution to journal/Conference contribution in journal/Contribution to newspaperJournal articleResearchpeer-review

  80. Published

    Vibrational coupled cluster response theory: A general implementation. / Seidler, Peter; Sparta, Manuel; Christiansen, Ove.

    In: Journal of Chemical Physics, Vol. 134, 2011, p. 054119–15.

    Research output: Contribution to journal/Conference contribution in journal/Contribution to newspaperJournal articleResearchpeer-review

  81. Published

    Vibrational spectroscopy of hydrogen-bonded systems: Six-dimensional simulation of the IR spectrum of F-(H2O) complex. / Toffoli, Danielle; Sparta, Manuel; Christiansen, Ove.

    In: Chemical Physics Letters, Vol. 510(1-3), 2011, p. 36–41.

    Research output: Contribution to journal/Conference contribution in journal/Contribution to newspaperJournal articleResearchpeer-review

  82. 2010
  83. Published

    Using Electronic Energy Derivative Information in Automated Potential Energy Surface Construction for Vibrational Calculations. / Sparta, Manuel; Hansen, Mikkel Bo; Gras, Eduard Matito; Toffoli, Daniele; Christiansen, Ove.

    In: Journal of Chemical Theory and Computation, Vol. 6, 17.09.2010, p. 3162-3175.

    Research output: Contribution to journal/Conference contribution in journal/Contribution to newspaperJournal articleResearchpeer-review

  84. Published

    A Lanczos--chain Driven Approach for Calculating Damped Vibrational Configuration Interaction Response Functions. / Hansen, Mikkel Bo; Seidler, Peter; Gyorffy, Werner; Christiansen, Ove.

    In: Journal of Chemical Physics, Vol. 133, 2010, p. 114102.

    Research output: Contribution to journal/Conference contribution in journal/Contribution to newspaperJournal articleResearchpeer-review

  85. Published

    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. / Sneskov, Kristian; Gras, Eduard Matito; Kongsted, Jacob; Christiansen, Ove.

    In: Journal of Chemical Theory and Computation, Vol. 6, No. 3, 2010, p. 839-850.

    Research output: Contribution to journal/Conference contribution in journal/Contribution to newspaperJournal articleResearchpeer-review

  86. Published

    New Formulation and Implementation of Vibrational Self-Consistent Field Theory. / Hansen, Mikkel Bo; Sparta, Manuel; Seidler, Peter; Toffoli, Daniele; Christiansen, Ove.

    In: Journal of Chemical Theory and Computation, Vol. 6, 2010, p. 235-248.

    Research output: Contribution to journal/Conference contribution in journal/Contribution to newspaperJournal articleResearchpeer-review

  87. Published

    Spectroscopic Implications of the Electron Donor–Acceptor Effect in the Photoactive Yellow Protein Chromophore. / Rinza, Tomás Rocha; Christiansen, Ove; Rahbek, Dennis Bo; Klærke, Benedikte; Andersen, Lars Henrik; Lincke, Kasper; Nielsen, Mogens Brøndsted.

    In: Chemistry: A European Journal, Vol. 16, No. 39, 2010, p. 11977-11984.

    Research output: Contribution to journal/Conference contribution in journal/Contribution to newspaperJournal articleResearchpeer-review

  88. Published

    Vibrational absorption spectra calculated from vibrational configuration interaction response theory using the Lanczos method. / Seidler, Peter; Hansen, Mikkel Bo; Gyorffy, Werner; Toffoli, Daniele; Christiansen, Ove.

    In: Journal of Chemical Physics, Vol. 132, No. 16, 2010, p. 164105.

    Research output: Contribution to journal/Conference contribution in journal/Contribution to newspaperJournal articleResearchpeer-review

  89. 2009
  90. Published

    Photoabsorption studies of neutral green fluorescent protein model chromophores in vacuo. / Rajput, Jyoti; Rahbek, Dennis Bo; Andersen, Lars Henrik; Rinza, Tomás Rocha; Christiansen, Ove; Bravaya, K.B.; Erokhin, A.V.; Bochenkova, Anastasia V.; Solntsev, K.M.; Dong, J.; Kowalik, J.; Tolbert, L.M.; Åxman Petersen, M.; Brøndsted Nielsen, Mogens.

    In: Physical Chemistry Chemical Physics, Vol. 11, 17.09.2009, p. 9996-10002.

    Research output: Contribution to journal/Conference contribution in journal/Contribution to newspaperJournal articleResearchpeer-review

  91. Published

    A hierarchy of potential energy surfaces constructed from energies end energy derivatives calculated on grids. / Gras, Eduard Matito; Toffoli, Daniele; Christiansen, Ove.

    In: Journal of Chemical Physics, Vol. 130, No. 13, 2009.

    Research output: Contribution to journal/Conference contribution in journal/Contribution to newspaperJournal articleResearchpeer-review

  92. Published

    An Adaptive Density-Guided Approach for the Generation of Potential Energy Surfaces of Polyatomic Molecules. / Sparta, Manuel; Toffoli, Daniele; Christiansen, Ove.

    In: Theoretical Chemistry Accounts, Vol. 123, No. 5-6, 2009, p. 413-429.

    Research output: Contribution to journal/Conference contribution in journal/Contribution to newspaperJournal articleResearchpeer-review

  93. Published

    Automated calculation of anharmonic vibrational contributions to first hyperpolarizabilities: Quadratic response functions from vibrational configuration interaction wave functions. / Hansen, Mikkel Bo; Christiansen, Ove; Hättig, Christof.

    In: Journal of Chemical Physics, Vol. 131, No. 15, 2009.

    Research output: Contribution to journal/Conference contribution in journal/Contribution to newspaperJournal articleResearchpeer-review

  94. Published

    Automatic derivation and evaluation of vibrational coupled cluster theory equations. / Seidler, Peter; Christiansen, Ove.

    In: Journal of Chemical Physics, Vol. 131, No. 23, 2009.

    Research output: Contribution to journal/Conference contribution in journal/Contribution to newspaperJournal articleResearchpeer-review

  95. Published

    Gas phase absorption studies of photoactive yellow protein chromophore derivatives. / Rinza, Tomás Rocha; Christiansen, Ove; Rajput, Jyoti; Gopalan, Aravind; Rahbek, Dennis Bo; Andersen, Lars Henrik; Bochenkova, Anastasia; Granovsky, Alexander A.; Bravaya, Ksenia B.; Nemukhin, Alexander V.; Christiansen, Kasper Lincke; Nielsen, Mogens Brøndsted.

    In: Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory, Vol. 113, No. 34, 2009, p. 9442-9449.

    Research output: Contribution to journal/Conference contribution in journal/Contribution to newspaperJournal articleResearchpeer-review

  96. Published

    Linear Response Coupled Cluster Study of the Benzene Excimer. / Rinza, Tomás Rocha; Christiansen, Ove.

    In: Chemical Physics Letters, Vol. 482, No. 1-3, 2009, p. 44-49.

    Research output: Contribution to journal/Conference contribution in journal/Contribution to newspaperJournal articleResearchpeer-review

  97. Published

    On the coupling strength in potential energy surfaces for vibrational calculations. / Seidler, Peter; Kaga, Tatsuya; Yagi, Kiyoshi; Christiansen, Ove; Hirao, Kimihiko.

    In: Chemical Physics Letters, Vol. 483, No. 1-3, 2009, p. 138-142.

    Research output: Contribution to journal/Conference contribution in journal/Contribution to newspaperJournal articleResearchpeer-review

  98. Published

    Potential Energy Surfaces for Vibrational Structure Calculations from a Multiresolution Adaptive Density-Guided Approach: Implementation and Test Calculations. / Sparta, Manuel; Hoyvik, Ida-Marie; Toffoli, Daniele; Christiansen, Ove.

    In: Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory, Vol. 113, No. 30, 2009, p. 8712-8723.

    Research output: Contribution to journal/Conference contribution in journal/Contribution to newspaperJournal articleResearchpeer-review

  99. Published

    Solving the eigenvalue equations of correlated vibrational structure methods: Preconditioning and targeting strategies. / Gyorffy, Werner; Seidler, Peter; Christiansen, Ove.

    In: Journal of Chemical Physics, Vol. 131, 2009, p. 024108.

    Research output: Contribution to journal/Conference contribution in journal/Contribution to newspaperJournal articleResearchpeer-review

  100. Published

    The vibrational auto-adjusting perturbation theory. / Gras, Eduard Matito; Barroso, Juan Manuel; Besalu, Emili; Christiansen, Ove; Luis, Josep M.

    In: Theoretical Chemistry Accounts, Vol. 123, No. 1-2, 2009, p. 41-49.

    Research output: Contribution to journal/Conference contribution in journal/Contribution to newspaperJournal articleResearchpeer-review

  101. Published

    Vibrational coupled cluster theory with full two-mode and approximate three-mode couplings: The VCC[2pt3] model. / Seidler, Peter; Gras, Eduard Matito; Christiansen, Ove.

    In: Journal of Chemical Physics, Vol. 131, 2009, p. 034115.

    Research output: Contribution to journal/Conference contribution in journal/Contribution to newspaperJournal articleResearchpeer-review

  102. Published

    Vibrational effects in the parity-violating contributions to the isotropic nuclear magnetic resonance chemical shift. / Weijo, Ville; Hansen, Mikkel Bo; Christiansen, Ove; Manninen, Pekka.

    In: Chemical Physics Letters, Vol. 470, 2009, p. 166-171.

    Research output: Contribution to journal/Conference contribution in journal/Contribution to newspaperJournal articleResearchpeer-review

  103. 2008
  104. Published

    Vibrational contributions to indirect spin-spin coupling constants calculated via variational anharmonic approaches. / Hansen, Mikkel B.; Kongsted, Jacob; Toffoli, Daniele; Christiansen, Ove.

    In: Journal of Physical Chemistry A, Vol. 112, No. 36, 11.09.2008, p. 8436-8445.

    Research output: Contribution to journal/Conference contribution in journal/Contribution to newspaperJournal articleResearchpeer-review

  105. Published

    A virtual vibrational self-consistent-field method for efficient calculation of molecular vibrational partition functions and thermal effects on molecular properties. / Hansen, Mikkel Bo; Christiansen, Ove; Toffoli, Daniele; Kongsted, Jacob.

    In: Journal of Chemical Physics, Vol. 128, 2008, p. 174106.

    Research output: Contribution to journal/Conference contribution in journal/Contribution to newspaperJournal articleResearchpeer-review

  106. Published

    Determination of rate constants for the uptake process involving SO2 and an aerosol particle. A quantum mechanics/molecular mechanics and quantum statistical investigation. / Madsen, Marianne Sloth; Gross, Allan; Falsig, Hanne; Osted, Anders; Kongsted, Jacob; Mikkelsen, Kurt Valentin; Christiansen, Ove.

    In: Chemical Physics, Vol. 348, No. 1-3, 2008, p. 21-30.

    Research output: Contribution to journal/Conference contribution in journal/Contribution to newspaperJournal articleResearchpeer-review

  107. Published

    Effects of Conjugation Length and Resonance Enhancement on Two-Photon Absorption in Phenylene-Vinylene Oligomers. / Johnsen, Mette; Paterson, Martin James; Arnbjerg, Jacob; Christiansen, Ove; Nielsen, Christian B.; Jørgensen, Mikkel; Ogilby, Peter Remsen.

    In: Physical Chemistry Chemical Physics, Vol. 10, 2008, p. 1177-1191.

    Research output: Contribution to journal/Conference contribution in journal/Contribution to newspaperJournal articleResearchpeer-review

  108. Published

    On the performance of quantum chemical methods to predict solvatochromic effects: The case of acrolein in aqueous solution. / Aidas, Kestutis; Mogelhoj, Andreas; Nielsson, Elna JK; Johnson, Matthew Stanley; Mikkelsen, Kurt Valentin; Christiansen, Ove; Soderhjelm, Par; Kongsted, Jacob.

    In: Journal of Chemical Physics, Vol. 128, No. 19, 2008, p. 194503.

    Research output: Contribution to journal/Conference contribution in journal/Contribution to newspaperJournal articleResearchpeer-review

  109. Published

    Towards fast computations of correlated vibrational wave functions: Vibrational coupled cluster response excitation energies at the two-mode coupling level. / Seidler, Peter; Hansen, Mikkel Bo; Christiansen, Ove.

    In: Journal of Chemical Physics, Vol. 128, 2008, p. 154113.

    Research output: Contribution to journal/Conference contribution in journal/Contribution to newspaperJournal articleResearchpeer-review

  110. Published

    Vibrational contributions to indirect spin-spin coupling constants calcualted via variational anharmoic approaches. / Hansen, Mikkel Bo; Toffoli, Daniele; Christiansen, Ove; Kongsted, Jacob.

    In: Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory, Vol. 112, 2008, p. 8436-8445.

    Research output: Contribution to journal/Conference contribution in journal/Contribution to newspaperJournal articleResearchpeer-review

  111. 2007
  112. Published

    Calculation of vibrational infrared intensities and raman activities using explicit anharmonic wave functions. / Seidler, Peter; Kongsted, Jacob; Christiansen, Ove.

    In: Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory, Vol. 111, 2007, p. 11205-11213.

    Research output: Contribution to journal/Conference contribution in journal/Contribution to newspaperJournal articleResearchpeer-review

  113. Published

    Density functional self-consistent quantum mechanics/molecular mechanics theory for linear and non-linear molecular properties: Applications to solvated water and formaldehyde. / B. Nielsen, Christian; Christiansen, Ove; V. Mikkelsen, Kurt; Kongsted, Jacob.

    In: Journal of Chemical Physics, Vol. 126, 2007, p. 154112/1-154112/18.

    Research output: Contribution to journal/Conference contribution in journal/Contribution to newspaperJournal articleResearchpeer-review

  114. Published

    Gauge-origin independent magnetizabilities from quantum mechanics/molecular mechanics models:Theory and application to liquid water. / Aidas, Kestatis; Kongsted, Jacob; B. Nielsen, Christian; V. Mikkelsen, Kurt; Christiansen, Ove; Ruud, Kenneth.

    In: Chem. Phys. Letters, Vol. 442, 2007, p. 322-328.

    Research output: Contribution to journal/Conference contribution in journal/Contribution to newspaperJournal articleResearchpeer-review

  115. Published

    General biorthogonal projected bases as applied to second-order Møller-Plesset perturbation theory. / Weijo, Ville; Manninen, Pekka; Jørgensen, Poul; Christiansen, Ove; Olsen, Jeppe.

    In: Journal of Chemical Physics, Vol. 127, 2007, p. 074106.

    Research output: Contribution to journal/Conference contribution in journal/Contribution to newspaperJournal articleResearchpeer-review

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