Ove Christiansen

  1. 2017
  2. Udgivet

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

    2017. Poster session præsenteret ved WATOC 2017, München, Tyskland.

    Publikation: ForskningPoster

  3. Udgivet
  4. Udgivet

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

    I: Journal of Chemical Theory and Computation, Bind 13, Nr. 8, 08.08.2017, s. 3602-3613.

    Publikation: Forskning - peer reviewTidsskriftartikel

  5. Udgivet

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

    I: Journal of Chemical Physics, Bind 146, Nr. 13, 134112, 07.04.2017.

    Publikation: Forskning - peer reviewTidsskriftartikel

  6. Udgivet

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

    I: Journal of Chemical Physics, Bind 146, Nr. 13, 134110, 07.04.2017.

    Publikation: Forskning - peer reviewTidsskriftartikel

  7. Udgivet

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

    I: Molecular Physics, Bind 115, Nr. 1-2, 2017, s. 228-240.

    Publikation: Forskning - peer reviewTidsskriftartikel

  8. 2016
  9. Udgivet

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

    I: The Journal of Chemical Physics, Bind 144, 074108, 19.02.2016.

    Publikation: Forskning - peer reviewTidsskriftartikel

  10. Udgivet

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

    I: The Journal of Chemical Physics, Bind 145, Nr. 6, 064105, 2016.

    Publikation: Forskning - peer reviewTidsskriftartikel

  11. 2015
  12. Udgivet

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

    I: Journal of Chemical Theory and Computation, Bind 11, Nr. 8, acs.jctc.5b00496, 13.07.2015, s. 3669-3678.

    Publikation: Forskning - peer reviewTidsskriftartikel

  13. Udgivet

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

    I: Journal of Chemical Physics, Bind 142, 144115, 2015.

    Publikation: Forskning - peer reviewTidsskriftartikel

  14. Udgivet
  15. Udgivet

    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.

    I: Physical Chemistry Chemical Physics, Bind 17, 2015, s. 12090-12099.

    Publikation: Forskning - peer reviewTidsskriftartikel

  16. Udgivet

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

    I: The Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory, Bind 119, Nr. 44, 2015, s. 11007-11021.

    Publikation: Forskning - peer reviewTidsskriftartikel

  17. Udgivet

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

    I: Journal of Chemical Physics, Bind 142, Nr. 2, 024105, 2015.

    Publikation: Forskning - peer reviewTidsskriftartikel

  18. 2014
  19. Udgivet

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

    I: Chemical Physics Letters, Bind 610-611, 2014, s. 288-297.

    Publikation: Forskning - peer reviewTidsskriftartikel

  20. Udgivet

    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.

    I: Physical Chemistry Chemical Physics, Bind 16, Nr. 21, 2014, s. 9950-9959.

    Publikation: Forskning - peer reviewTidsskriftartikel

  21. Udgivet

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

    I: Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, Bind 119, 2014, s. 59-62.

    Publikation: Forskning - peer reviewTidsskriftartikel

  22. Udgivet

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

    I: Journal of Chemical Physics, Bind 140, Nr. 22, 224103, 2014.

    Publikation: Forskning - peer reviewTidsskriftartikel

  23. Udgivet

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

    I: Journal of Chemical Physics, Bind 141, Nr. 24, 244107, 2014.

    Publikation: Forskning - peer reviewTidsskriftartikel

  24. Udgivet

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

    I: Journal of Chemical Physics, Bind 140, Nr. 15, 154102, 2014.

    Publikation: Forskning - peer reviewTidsskriftartikel

  25. Udgivet

    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.

    I: Wiley Interdisciplinary Reviews: Computational Molecular Science, Bind 4, Nr. 3, 2014, s. 269–284.

    Publikation: Forskning - peer reviewTidsskriftartikel

  26. 2013
  27. Udgivet
  28. Udgivet

    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.

    I: Journal of Chemical Physics, Bind 138, Nr. 12, 124311, 2013.

    Publikation: Forskning - peer reviewTidsskriftartikel

  29. Udgivet

    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.

    I: Journal of Chemical Physics, Bind 139, Nr. 21, 211102, 2013.

    Publikation: Forskning - peer reviewTidsskriftartikel

  30. Udgivet

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

    I: Physical Chemistry Chemical Physics, Bind 15, 2013, s. 7567-7576.

    Publikation: Forskning - peer reviewTidsskriftartikel

  31. Udgivet

    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.

    I: Molecular Physics, Bind 112, Nr. 5-6, 2013, s. 751-761.

    Publikation: Forskning - peer reviewTidsskriftartikel

  32. Udgivet

    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.

    I: Molecular Physics, Bind 111, Nr. 9-11, 2013, s. 1235-1248.

    Publikation: Forskning - peer reviewTidsskriftartikel

  33. Udgivet

    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.

    I: Chemistry: A European Journal, Bind 19, Nr. 42, 2013, s. 14304-14315.

    Publikation: Forskning - peer reviewTidsskriftartikel

  34. Udgivet

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

    I: Journal of Chemical Physics, Bind 139, Nr. 9, 094103, 2013.

    Publikation: Forskning - peer reviewTidsskriftartikel

  35. Udgivet

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

    I: Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory, Bind 117, Nr. 32, 2013, s. 7267-7279.

    Publikation: Forskning - peer reviewTidsskriftartikel

  36. 2012
  37. Udgivet

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

    I: Journal of Chemical Physics, Bind 136, Nr. 20, 31.05.2012, s. 204118.

    Publikation: Forskning - peer reviewTidsskriftartikel

  38. Udgivet

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

    I: Physical Review A (Atomic, Molecular and Optical Physics), Bind 85, 08.02.2012, s. 022507(1-8).

    Publikation: Forskning - peer reviewTidsskriftartikel

  39. Udgivet

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

    I: Journal of Chemical Theory and Computation, Bind 8, Nr. 5, 2012, s. 1616-1628.

    Publikation: Forskning - peer reviewTidsskriftartikel

  40. Udgivet

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

    I: Wiley Interdisciplinary Reviews: Computational Molecular Science, Bind 2, 2012, s. 566-584.

    Publikation: Forskning - peer reviewTidsskriftartikel

  41. Udgivet

    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.

    I: International Journal of Quantum Chemistry, Bind 112, Nr. 3, 2012, s. 789-800.

    Publikation: Forskning - peer reviewTidsskriftartikel

  42. Udgivet

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

    I: Journal of Chemical Theory and Computation, 2012.

    Publikation: Forskning - peer reviewTidsskriftartikel

  43. Udgivet

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

    I: Physical Chemistry Chemical Physics, Bind 14, Nr. 19, 2012, s. 6672-6687.

    Publikation: Forskning - peer reviewTidsskriftartikel

  44. Udgivet

    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.

    I: Journal of Chemical Physics, Bind 136, Nr. 12, 2012, s. 124101.

    Publikation: Forskning - peer reviewTidsskriftartikel

  45. 2011
  46. Udgivet

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

    I: Journal of Chemical Physics, Bind 134, Nr. 15, 15.04.2011, s. 154101- 154109.

    Publikation: Forskning - peer reviewTidsskriftartikel

  47. Udgivet

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

    I: Molecular Physics, Bind 109, 2011, s. 673–685.

    Publikation: Forskning - peer reviewTidsskriftartikel

  48. Udgivet

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

    I: Physical Chemistry Chemical Physics, Bind 13, 2011, s. 18551-18560.

    Publikation: Forskning - peer reviewTidsskriftartikel

  49. Udgivet

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

    I: Journal of Chemical Theory and Computation, Bind 7, 2011, s. 2209-2217.

    Publikation: Forskning - peer reviewTidsskriftartikel

  50. Udgivet

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

    I: Journal of Chemical Physics, Bind 134, 2011, s. 104108-104123.

    Publikation: Forskning - peer reviewTidsskriftartikel

  51. Udgivet

    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.

    I: Physical Chemistry Chemical Physics, Bind 13, 2011, s. 1585-1589.

    Publikation: Forskning - peer reviewTidsskriftartikel

  52. Udgivet

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

    I: Journal of Chemical Physics, Bind 135, Nr. 15, 2011, s. 154107.

    Publikation: Forskning - peer reviewTidsskriftartikel

  53. Udgivet

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

    I: Journal of Chemical Physics, Bind 134, 2011, s. 054119–15.

    Publikation: Forskning - peer reviewTidsskriftartikel

  54. Udgivet

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

    I: Chemical Physics Letters, Bind 510(1-3), 2011, s. 36–41.

    Publikation: Forskning - peer reviewTidsskriftartikel

  55. 2010
  56. Udgivet

    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.

    I: Journal of Chemical Theory and Computation, Bind 6, 17.09.2010, s. 3162-3175.

    Publikation: Forskning - peer reviewTidsskriftartikel

  57. Udgivet

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

    I: Journal of Chemical Physics, Bind 133, 2010, s. 114102.

    Publikation: Forskning - peer reviewTidsskriftartikel

  58. Udgivet

    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.

    I: Journal of Chemical Theory and Computation, Bind 6, Nr. 3, 2010, s. 839-850.

    Publikation: Forskning - peer reviewTidsskriftartikel

  59. Udgivet

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

    I: Journal of Chemical Theory and Computation, Bind 6, 2010, s. 235-248.

    Publikation: Forskning - peer reviewTidsskriftartikel

  60. Udgivet

    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.

    I: Chemistry: A European Journal, Bind 16, Nr. 39, 2010, s. 11977-11984.

    Publikation: Forskning - peer reviewTidsskriftartikel

  61. Udgivet

    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.

    I: Journal of Chemical Physics, Bind 132, Nr. 16, 2010, s. 164105.

    Publikation: Forskning - peer reviewTidsskriftartikel

  62. 2009
  63. Udgivet

    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.

    I: Physical Chemistry Chemical Physics, Bind 11, 17.09.2009, s. 9996-10002.

    Publikation: Forskning - peer reviewTidsskriftartikel

  64. Udgivet

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

    I: Journal of Chemical Physics, Bind 130, Nr. 13, 2009.

    Publikation: Forskning - peer reviewTidsskriftartikel

  65. Udgivet

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

    I: Theoretical Chemistry Accounts, Bind 123, Nr. 5-6, 2009, s. 413-429.

    Publikation: Forskning - peer reviewTidsskriftartikel

  66. Udgivet
  67. Udgivet

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

    I: Journal of Chemical Physics, Bind 131, Nr. 23, 2009.

    Publikation: Forskning - peer reviewTidsskriftartikel

  68. Udgivet

    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.

    I: Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory, Bind 113, Nr. 34, 2009, s. 9442-9449.

    Publikation: Forskning - peer reviewTidsskriftartikel

  69. Udgivet

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

    I: Chemical Physics Letters, Bind 482, Nr. 1-3, 2009, s. 44-49.

    Publikation: Forskning - peer reviewTidsskriftartikel

  70. Udgivet

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

    I: Chemical Physics Letters, Bind 483, Nr. 1-3, 2009, s. 138-142.

    Publikation: Forskning - peer reviewTidsskriftartikel

  71. Udgivet

    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.

    I: Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory, Bind 113, Nr. 30, 2009, s. 8712-8723.

    Publikation: Forskning - peer reviewTidsskriftartikel

  72. Udgivet

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

    I: Journal of Chemical Physics, Bind 131, 2009, s. 024108.

    Publikation: Forskning - peer reviewTidsskriftartikel

  73. Udgivet

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

    I: Theoretical Chemistry Accounts, Bind 123, Nr. 1-2, 2009, s. 41-49.

    Publikation: Forskning - peer reviewTidsskriftartikel

  74. Udgivet

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

    I: Journal of Chemical Physics, Bind 131, 2009, s. 034115.

    Publikation: Forskning - peer reviewTidsskriftartikel

  75. Udgivet

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

    I: Chemical Physics Letters, Bind 470, 2009, s. 166-171.

    Publikation: Forskning - peer reviewTidsskriftartikel

  76. 2008
  77. Udgivet

    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.

    I: Journal of Chemical Physics, Bind 128, 2008, s. 174106.

    Publikation: Forskning - peer reviewTidsskriftartikel

  78. Udgivet

    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.

    I: Chemical Physics, Bind 348, Nr. 1-3, 2008, s. 21-30.

    Publikation: Forskning - peer reviewTidsskriftartikel

  79. Udgivet

    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.

    I: Physical Chemistry Chemical Physics, Bind 10, 2008, s. 1177-1191.

    Publikation: Forskning - peer reviewTidsskriftartikel

  80. Udgivet

    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.

    I: Journal of Chemical Physics, Bind 128, Nr. 19, 2008, s. 194503.

    Publikation: Forskning - peer reviewTidsskriftartikel

  81. Udgivet

    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.

    I: Journal of Chemical Physics, Bind 128, 2008, s. 154113.

    Publikation: Forskning - peer reviewTidsskriftartikel

  82. Udgivet

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

    I: Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory, Bind 112, 2008, s. 8436-8445.

    Publikation: Forskning - peer reviewTidsskriftartikel

  83. 2007
  84. Udgivet

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

    I: Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory, Bind 111, 2007, s. 11205-11213.

    Publikation: Forskning - peer reviewTidsskriftartikel

  85. Udgivet

    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.

    I: Journal of Chemical Physics, Bind 126, 2007, s. 154112/1-154112/18.

    Publikation: Forskning - peer reviewTidsskriftartikel

  86. Udgivet

    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.

    I: Chem. Phys. Letters, Bind 442, 2007, s. 322-328.

    Publikation: Forskning - peer reviewTidsskriftartikel

  87. Udgivet

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

    I: Journal of Chemical Physics, Bind 127, 2007, s. 074106.

    Publikation: Forskning - peer reviewTidsskriftartikel

  88. Udgivet

    Nuclear magnetic shielding constants of liquid water. Insights from hybrid quantum mechanics/molecular mechanics models. / Kongsted, Jacob; B. Nielsen, Christian; V. Mikkelsen, Kurt; Christiansen, Ove; Ruud, Kenneth.

    I: Journal of Chemical Physics, Bind 126, 2007, s. 034510/1-034510/8.

    Publikation: Forskning - peer reviewTidsskriftartikel

  89. Udgivet

    One- and two-photon photosensitized singlet oxygen production: Characterization of aromatic ketones as sensitizer standards. / Arnbjerg, Jacob; J. Paterson, Martin; B. Nielsen, Christian; Jørgensen, Mikkel; Christiansen, Ove; Ogilby, Peter Remsen.

    I: Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory, Bind 111, 2007, s. 5756-5767.

    Publikation: Forskning - peer reviewTidsskriftartikel

  90. Udgivet

    Solvent effects on nmr isotropic shielding constants: A comparison between explicit polarizable discrete and continuum approaches. / Aidas, Kestatis; Møgelhøj, Andreas; Kjær, Hanne; B. Nielsen, Christian; V. Mikkelsen, Kurt; Ruud, Kenneth; Christiansen, Ove; Kongsted, Jacob.

    I: Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory, Bind 111, 2007, s. 4199-4210.

    Publikation: Forskning - peer reviewTidsskriftartikel

  91. Udgivet

    Two-photon absorption in tetraphenylporphycenes: are porphycenes better candidates than porphyrins for providing optimal optical properties for two-photon photodynamic therapy? / Arnbjerg, Jacob; Jiménez-Banzo, A.; Paterson, M. J.; Nonell, S.; Borrell, J. I.; Christiansen, Ove; Ogilby, Peter Remsen.

    I: American Chemical Society. Journal, Bind 129, 2007, s. 5188-5199.

    Publikation: Forskning - peer reviewTidsskriftartikel

  92. Udgivet

    Variational calculation of static and dynamic vibrational nonlinear optical properties. / Luis, J.M.; Torrent-Sucarrat, Miquel; Christiansen, Ove; Kirtman, Bernard.

    I: Journal of Chemical Physics, Bind 127, 2007, s. 084118.

    Publikation: Forskning - peer reviewTidsskriftartikel

  93. Udgivet

    Vibrational and thermal effects on the dipole polarizability of methane and carbon tetrachloride from vibrational structure calculations. / Kongsted, Jacob; Christiansen, Ove.

    I: Journal of Chemical Physics, Bind 127(15), 2007, s. 154315/1-154315/9.

    Publikation: Forskning - peer reviewTidsskriftartikel

  94. Udgivet

    Vibrational excitation energies from vibrational coupled cluster response theory. / Seidler, Peter; Christiansen, Ove.

    I: Journal of Chemical Physics, Bind 126, 2007, s. 204101/1-204101/11.

    Publikation: Forskning - peer reviewTidsskriftartikel

  95. Udgivet

    Vibrational structure theory: New vibrational wave functions methods for calculation of anharmonic vibrational energies and vibrational contributions to molecular properties. / Christiansen, Ove.

    I: Physical Chemistry Chemical Physics, Bind 9, 2007, s. 2942-2953.

    Publikation: Forskning - peer reviewTidsskriftartikel

  96. 2006
  97. Udgivet

    A variational approach for calculating Franck-Condon factors including mode-modeanharmonic coupling. / Luis, Josep M; Kirtman, Bernard; Christiansen, Ove.

    I: Journal of Chemical Physics, Bind 125, 2006, s. 154114-1- 154114-12.

    Publikation: Forskning - peer reviewTidsskriftartikel

  98. Udgivet

    Accurate NLO properties for small molecules. Methods and results. / Christiansen, Ove; Coriani, Sonia; Gauss, Jürgen; Hättig, Christof; Jørgensen, Poul; Pawlowski, Filip; Rizzo, Antonio.

    Nonlinear optical properties of matter:From molecules to condensed phases. Kluwer Academic Publishers, 2006.

    Publikation: ForskningBidrag til bog/antologi

  99. Udgivet

    Automatic generation of force fields and property surfaces for use in variationalvibrational calculations of anharmonic vibrational energies and zero-point vibrational averaged properties. / Kongsted, Jacob; Christiansen, Ove.

    I: Journal of Chemical Physics, Bind 125, 2006, s. 124108-1- 124108-16.

    Publikation: Forskning - peer reviewTidsskriftartikel

  100. Udgivet

    Benchmarking two-photon absorption with CC3 quadratic response theory,and comparison with density-functional response theory. / Paterson, Martin James; Christiansen, Ove; Pawlowski, Filip; Jørgensen, Poul; Hättig, Christof; Helgaker, Trygve; Salek, Pawel.

    I: Journal of Chemical Physics, Bind 124, 2006, s. 054322-1- 054322-10.

    Publikation: Forskning - peer reviewTidsskriftartikel

  101. Udgivet

    Coupled cluster theory in a projected atomic orbital basis. / Christiansen, Ove; Manninen, Pekka; Olsen, Jeppe; Jørgensen, Poul.

    I: Journal of Chemical Physics, Bind 124, 2006, s. 084103-1- 084103-9.

    Publikation: Forskning - peer reviewTidsskriftartikel

  102. Udgivet

    Coupled cluster theory with emphasis on selected new developments. / Christiansen, Ove.

    I: Theor. Chem. Acc., Bind 116, 2006, s. 106-123.

    Publikation: Forskning - peer reviewTidsskriftartikel

  103. Udgivet

    Linear Response functions for a vibrational configuration investigation state. / Christiansen, Ove; Kongsted, Jacob; Paterson, Martin James; Luis, Josep M.

    I: Journal of Chemical Physics, Bind 125, 2006, s. 214309-1- 214309-12.

    Publikation: Forskning - peer reviewTidsskriftartikel

  104. Udgivet

    Overview of Theoretical and Computational Methods Applied to the Oxygen-Organic Molecule Photosystem. / Paterson, Martin J.; Christiansen, Ove; Jensen, Frank; Ogilby, Peter Remsen.

    I: Photochemistry and Photobiology, Bind 82, 2006, s. 1136-1160.

    Publikation: Forskning - peer reviewTidsskriftartikel

  105. Udgivet

    Statistical mechanically averaged molecularproperties of liquid water calculated using the combinedcoupled cluster/molecular dynamics method. / Osted, Anders; Kongsted, Jacob; Mikkelsen, Kurt Valentin; Aastrand, Per Oluf; Christiansen, Ove.

    I: Journal of Chemical Physics, Bind 124, 2006, s. 124503-1- 124503-16.

    Publikation: Forskning - peer reviewTidsskriftartikel

  106. Udgivet

    The electronic spectrum of the micro solvated Alanine zwitter ion calculated using the combined coupled cluster/molecular mechanics method. / Osted, Anders; Kongsted, Jacob; Mikkelsen, Kurt Valentin; Christiansen, Ove.

    I: Chem. Phys. Letters, Bind 429, 2006, s. 430-435.

    Publikation: Forskning - peer reviewTidsskriftartikel

  107. Udgivet

    The (Hyper)Polarizabilities of Liquid Water Modelled UsingCoupled Cluster/Molecular Mechanics Response Theory Methods. / Kongsted, Jacob; Osted, Anders; Mikkelsen, Kurt Valentin; Christiansen, Ove.

    Atoms, Molecules and Clusters in electric fields.Theoretical approaches to the calculation of electric polarizability. Imperial College Pres, 2006.

    Publikation: ForskningBidrag til bog/antologi

  108. Udgivet

    The uptake of phenol on aerosol particles. / Falsig, Hanne; Gross, Allan; Kongsted, Jacob; Osted, Anders; Mikkelsen, Kurt Valentin; Christiansen, Ove.

    I: Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory, Bind 110, 2006, s. 660-670.

    Publikation: Forskning - peer reviewTidsskriftartikel

  109. Udgivet

    Two-photon absorption cross sections: An investigation of solvent effects.Theoretical studies on formaldehyde and water. / Paterson, Martin James; Kongsted, Jacob; Christiansen, Ove; Mikkelsen, Kurt Valentin; Nielsen, Christian B.

    I: Journal of Chemical Physics, Bind 125, 2006, s. 184501-1- 184501-14.

    Publikation: Forskning - peer reviewTidsskriftartikel

  110. 2005
  111. Udgivet

    Beyond vibrational self-consistent-field methods: Benchmark calculations for the fundamental vibrations of ethylene. / Christiansen, Ove; Luis, J.M.

    I: International Journal of Quantum Chemistry, Bind 104, 2005, s. 667-680.

    Publikation: Forskning - peer reviewTidsskriftartikel

  112. Udgivet

    Coupled cluster calculation of the n -›pi* electronic transition of acetone in aqueous solution. / Aidas, K.; Kongsted, Jacob; Osted, A.; Mikkelsen, K.V; Christiansen, Ove.

    I: Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory, Bind 109, 2005, s. 8001-8010.

    Publikation: Forskning - peer reviewTidsskriftartikel

  113. Udgivet

    Response theory for vibrational wave functions. / Christiansen, Ove.

    I: Journal of Chemical Physics, Bind 122, 2005, s. 194105.

    Publikation: Forskning - peer reviewTidsskriftartikel

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