Aarhus University Seal / Aarhus Universitets segl

Jógvan Magnus Haugaard Olsen

  1. 2020
  2. Published

    Accuracy of Molecular Simulation-Based Predictions of koff Values: A Metadynamics Study. / Capelli, Riccardo; Lyu, Wenping; Bolnykh, Viacheslav; Meloni, Simone; Olsen, Jógvan Magnus Haugaard; Rothlisberger, Ursula; Parrinello, Michele; Carloni, Paolo.

    In: The Journal of Physical Chemistry Letters, Vol. 11, No. 15, 08.2020, p. 6373-6381.

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

  3. Published

    Dalton Project : A Python platform for molecular- and electronic-structure simulations of complex systems. / Olsen, Jógvan Magnus Haugaard; Reine, Simen; Vahtras, Olav; Kjellgren, Erik; Reinholdt, Peter; Hjorth Dundas, Karen Oda; Li, Xin; Cukras, Janusz; Ringholm, Magnus; Hedegård, Erik D.; Di Remigio, Roberto; List, Nanna H.; Faber, Rasmus; Cabral Tenorio, Bruno Nunes; Bast, Radovan; Pedersen, Thomas Bondo; Rinkevicius, Zilvinas; Sauer, Stephan P.A.; Mikkelsen, Kurt V.; Kongsted, Jacob; Coriani, Sonia; Ruud, Kenneth; Helgaker, Trygve; Jensen, Hans Jørgen Aa; Norman, Patrick.

    In: The Journal of Chemical Physics, Vol. 152, No. 21, 214115, 06.2020.

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

  4. Published

    Two-Photon Absorption Cross-Sections in Fluorescent Proteins Containing Non-canonical Chromophores Using Polarizable QM/MM. / Rossano-Tapia, Maria; Olsen, Jógvan Magnus Haugaard; Brown, Alex.

    In: Frontiers in Molecular Biosciences, Vol. 7, 111, 06.2020.

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

  5. Published

    The DIRAC code for relativistic molecular calculations. / Saue, Trond; Bast, Radovan; Gomes, André Severo Pereira; Jensen, Hans Jørgen Aa; Visscher, Lucas; Aucar, Ignacio Agustín; Di Remigio, Roberto; Dyall, Kenneth G.; Eliav, Ephraim; Fasshauer, Elke; Fleig, Timo; Halbert, Loïc; Hedegård, Erik Donovan; Helmich-Paris, Benjamin; Iliaš, Miroslav; Jacob, Christoph R.; Knecht, Stefan; Laerdahl, Jon K.; Vidal, Marta L.; Nayak, Malaya K.; Olejniczak, Małgorzata; Olsen, Jógvan Magnus Haugaard; Pernpointner, Markus; Senjean, Bruno; Shee, Avijit; Sunaga, Ayaki; van Stralen, Joost N.P.

    In: The Journal of Chemical Physics, Vol. 152, No. 20, 204104, 05.2020.

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

  6. Published

    Molecular Basis of CLC Antiporter Inhibition by Fluoride. / Chiariello, Maria Gabriella; Bolnykh, Viacheslav; Ippoliti, Emiliano; Meloni, Simone; Olsen, Jogvan Magnus Haugaard; Beck, Thomas; Rothlisberger, Ursula; Fahlke, Christoph; Carloni, Paolo.

    In: Journal of the American Chemical Society, Vol. 142, No. 16, 04.2020, p. 7254-7258.

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

  7. Published

    Avoiding Electron Spill-Out in QM/MM Calculations on Excited States with Simple Pseudopotentials. / Marefat Khah, Alireza; Reinholdt, Peter; Olsen, Jógvan Magnus Haugaard; Kongsted, Jacob; Hättig, Christof.

    In: Journal of Chemical Theory and Computation, Vol. 16, No. 3, 03.2020, p. 1373-1381.

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

  8. Published

    MiMiC: Multiscale Modeling in Computational Chemistry. / Bolnykh, Viacheslav; Olsen, Jógvan Magnus Haugaard; Meloni, Simone; Bircher, Martin P.; Ippoliti, Emiliano; Carloni, Paolo; Rothlisberger, Ursula.

    In: Frontiers in Molecular Biosciences, Vol. 7, 45, 03.2020.

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

  9. Published

    Cost-Effective Potential for Accurate Polarizable Embedding Calculations in Protein Environments. / Reinholdt, Peter; Kjellgren, Erik Rosendahl; Steinmann, Casper; Olsen, Jógvan Magnus Haugaard.

    In: Journal of Chemical Theory and Computation, Vol. 16, No. 2, 02.2020, p. 1162-1174.

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

  10. 2019
  11. Published

    CPPE: An Open-Source C++ and Python Library for Polarizable Embedding. / Scheurer, Maximilian; Reinholdt, Peter; Kjellgren, Erik Rosendahl; Haugaard Olsen, Jógvan Magnus; Dreuw, Andreas; Kongsted, Jacob.

    In: Journal of Chemical Theory and Computation, Vol. 15, No. 11, 12.11.2019, p. 6154-6163.

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

  12. Published

    Extreme Scalability of DFT-Based QM/MM MD Simulations Using MiMiC. / Bolnykh, Viacheslav; Olsen, Jógvan Magnus Haugaard; Meloni, Simone; Bircher, Martin P.; Ippoliti, Emiliano; Carloni, Paolo; Rothlisberger, Ursula.

    In: Journal of Chemical Theory and Computation, Vol. 15, No. 10, 08.10.2019, p. 5601-5613.

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

  13. Published

    MiMiC: A Novel Framework for Multiscale Modeling in Computational Chemistry. / Olsen, Jógvan Magnus Haugaard; Bolnykh, Viacheslav; Meloni, Simone; Ippoliti, Emiliano; Bircher, Martin P.; Carloni, Paolo; Rothlisberger, Ursula.

    In: Journal of Chemical Theory and Computation, Vol. 15, No. 6, 11.06.2019, p. 3810-3823.

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

  14. Published

    Response properties of embedded molecules through the polarizable embedding model. / Steinmann, Casper; Reinholdt, Peter; Nørby, Morten Steen; Kongsted, Jacob; Olsen, Jógvan Magnus Haugaard.

    In: International Journal of Quantum Chemistry, Vol. 119, No. 1, e25717, 05.01.2019.

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

  15. 2018
  16. Published

    Polarizable Embedding Combined with the Algebraic Diagrammatic Construction: Tackling Excited States in Biomolecular Systems. / Scheurer, Maximilian; Herbst, Michael F.; Reinholdt, Peter; Olsen, Jógvan Magnus Haugaard; Dreuw, Andreas; Kongsted, Jacob.

    In: Journal of Chemical Theory and Computation, Vol. 14, No. 9, 11.09.2018, p. 4870-4883.

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

  17. Published

    Importance of Accurate Structures for Quantum Chemistry Embedding Methods: Which Strategy Is Better? / Kjellgren, Erik Rosendahl; Haugaard Olsen, Jógvan Magnus; Kongsted, Jacob.

    In: Journal of Chemical Theory and Computation, Vol. 14, No. 8, 14.08.2018, p. 4309-4319.

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

  18. Published

    Polarizable Density Embedding Coupled Cluster Method. / Hršak, Dalibor; Olsen, Jógvan Magnus Haugaard; Kongsted, Jacob.

    In: Journal of Chemical Theory and Computation, Vol. 14, No. 3, 13.03.2018, p. 1351-1360.

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

  19. Published

    A QM/MM and QM/QM/MM study of Kerr, Cotton-Mouton and Jones linear birefringences in liquid acetonitrile. / Fahleson, Tobias; Olsen, Jógvan Magnus Haugaard; Norman, Patrick; Rizzo, Antonio.

    In: Physical Chemistry Chemical Physics, Vol. 20, No. 5, 07.02.2018, p. 3831-3840.

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

  20. 2017
  21. Published

    The Quality of the Embedding Potential Is Decisive for Minimal Quantum Region Size in Embedding Calculations: The Case of the Green Fluorescent Protein. / Nåbo, Lina J.; Olsen, Jógvan Magnus Haugaard; Martínez, Todd J.; Kongsted, Jacob.

    In: Journal of Chemical Theory and Computation, Vol. 13, No. 12, 12.12.2017, p. 6230-6236.

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

  22. Published

    Polarizable Density Embedding: A Solution to the Electron Spill-Out Problem in Multiscale Modeling. / Reinholdt, Peter; Kongsted, Jacob; Olsen, Jógvan Magnus Haugaard.

    In: Journal of Physical Chemistry Letters, Vol. 8, No. 23, 07.12.2017, p. 5949-5958.

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

  23. Published

    Optimization and transferability of non-electrostatic repulsion in the polarizable density embedding model. / Hršak, Dalibor; Olsen, Jógvan Magnus Haugaard; Kongsted, Jacob.

    In: Journal of Computational Chemistry, Vol. 38, No. 24, 15.09.2017, p. 2108-2117.

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

  24. Published

    Modeling Electronic Circular Dichroism within the Polarizable Embedding Approach. / Nørby, Morten S.; Olsen, Jógvan Magnus Haugaard; Steinmann, Casper; Kongsted, Jacob.

    In: Journal of Chemical Theory and Computation, Vol. 13, No. 9, 12.09.2017, p. 4442-4451.

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

  25. Published

    Relativistic Polarizable Embedding. / Hedegård, Erik Donovan; Bast, Radovan; Kongsted, Jacob; Olsen, Jógvan Magnus Haugaard; Jensen, Hans Jørgen Aagaard.

    In: Journal of Chemical Theory and Computation, Vol. 13, No. 6, 13.06.2017, p. 2870-2880.

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

  26. Published

    An averaged polarizable potential for multiscale modeling in phospholipid membranes. / Witzke, Sarah; List, Nanna Holmgaard; Olsen, Jógvan Magnus Haugaard; Steinmann, Casper; Petersen, Michael; Beerepoot, Maarten T.P.; Kongsted, Jacob.

    In: Journal of Computational Chemistry, Vol. 38, No. 9, 05.04.2017, p. 601-611.

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

  27. Published

    Automated Fragmentation Polarizable Embedding Density Functional Theory (PE-DFT) Calculations of Nuclear Magnetic Resonance (NMR) Shielding Constants of Proteins with Application to Chemical Shift Predictions. / Steinmann, Casper; Bratholm, Lars Andersen; Olsen, Jógvan Magnus Haugaard; Kongsted, Jacob.

    In: Journal of Chemical Theory and Computation, Vol. 13, No. 2, 14.02.2017, p. 525-536.

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

  28. Published

    Modeling the absorption spectrum of the permanganate ion in vacuum and in aqueous solution. / Olsen, Jógvan Magnus Haugaard; Hedegård, Erik Donovan.

    In: Physical Chemistry Chemical Physics, Vol. 19, No. 24, 01.01.2017, p. 15870-15875.

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

  29. 2016
  30. Published

    Computational Approach for Studying Optical Properties of DNA Systems in Solution. / Nørby, Morten Steen; Steinmann, Casper; Olsen, Jógvan Magnus Haugaard; Li, Hui; Kongsted, Jacob.

    In: Journal of Chemical Theory and Computation, Vol. 12, No. 10, 11.10.2016, p. 5050-5057.

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

  31. Published

    Embedding beyond electrostatics—The role of wave function confinement. / Nåbo, Lina J.; Olsen, Jógvan Magnus Haugaard; Holmgaard List, Nanna; Solanko, Lukasz M.; Wüstner, Daniel; Kongsted, Jacob.

    In: Journal of Chemical Physics, Vol. 145, No. 10, 104102, 14.09.2016.

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

  32. Published

    Multipole moments for embedding potentials: Exploring different atomic allocation algorithms. / S. Nørby, Morten; Magnus Haugaard Olsen, Jógvan; Kongsted, Jacob; Aagard Jensen, Hans Jørgen.

    In: Journal of Computational Chemistry, 30.07.2016, p. 1887-1896.

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

  33. Published

    Averaged Solvent Embedding Potential Parameters for Multiscale Modeling of Molecular Properties. / Beerepoot, Maarten T.P.; Steindal, Arnfinn Hykkerud; List, Nanna Holmgaard; Kongsted, Jacob; Olsen, Jógvan Magnus Haugaard.

    In: Journal of Chemical Theory and Computation, Vol. 12, No. 4, 12.04.2016, p. 1684-1695.

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

  34. Published

    Excited states in large molecular systems through polarizable embedding. / List, Nanna Holmgaard; Olsen, Jógvan Magnus Haugaard; Kongsted, Jacob.

    In: Physical Chemistry Chemical Physics, Vol. 18, No. 30, 01.01.2016, p. 20234-20250.

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

  35. Published

    Open-ended response theory with polarizable embedding: Multiphoton absorption in biomolecular systems. / Steindal, Arnfinn Hykkerud; Beerepoot, Maarten T.P.; Ringholm, Magnus; List, Nanna Holmgaard; Ruud, Kenneth; Kongsted, Jacob; Olsen, Jógvan Magnus Haugaard.

    In: Physical Chemistry Chemical Physics, Vol. 18, No. 40, 01.01.2016, p. 28339-28352.

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

  36. 2015
  37. Published

    Quantifying electron transfer reactions in biological systems: What interactions play the major role? / Sjulstok, Emil; Olsen, Jógvan Magnus Haugaard; Solov'Yov, Ilia A.

    In: Scientific Reports, Vol. 5, 18446, 22.12.2015.

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

  38. Published

    Polarizable Density Embedding: A New QM/QM/MM-based Computational Strategy. / Olsen, Jógvan Magnus Haugaard; Steinmann, Casper; Ruud, Kenneth; Kongsted, Jacob.

    In: Journal of Physical Chemistry A, Vol. 119, No. 21, 28.05.2015, p. 5344-5355.

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

  39. Published

    Accuracy of Protein Embedding Potentials: An Analysis in Terms of Electrostatic Potentials. / Olsen, Jógvan Magnus Haugaard; List, Nanna Holmgaard; Kristensen, Kasper; Kongsted, Jacob.

    In: Journal of Chemical Theory and Computation, Vol. 11, No. 4, 23.03.2015, p. 1832–1842.

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

  40. Published

    Polarizable embedding with a multiconfiguration short-range density functional theory linear response method. / Hedegård, Erik Donovan; Olsen, Jógvan Magnus Haugaard; Knecht, Stefan; Kongsted, Jacob; Jensen, Hans Jørgen Aagaard.

    In: Journal of Chemical Physics, Vol. 142, No. 11, 114113, 21.03.2015.

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

  41. Published

    Analysis of computational models for an accurate study of electronic excitations in GFP. / Schwabe, Tobias; Beerepoot, Maarten T.P.; Olsen, Jógvan Magnus Haugaard; Kongsted, Jacob.

    In: Physical Chemistry Chemical Physics, Vol. 17, No. 4, 28.01.2015, p. 2582-2588.

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

  42. Published

    Molecular quantum mechanical gradients within the polarizable embedding approach—Application to the internal vibrational Stark shift of acetophenone. / List, Nanna Holmgaard; Beerepoot, Maarten T.P.; Olsen, Jógvan Magnus Haugaard; Gao, Bin; Ruud, Kenneth; Jensen, Hans Jørgen Aagaard; Kongsted, Jacob.

    In: Journal of Chemical Physics, Vol. 142, No. 3, 034119, 21.01.2015.

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

  43. 2014
  44. Published

    Photodissociation of OCS: Deviations between theory and experiment, and the importance of higher order correlation effects. / Schmidt, J. A.; Olsen, J. M.H.

    In: Journal of Chemical Physics, Vol. 141, No. 18, 184310, 14.11.2014.

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

  45. Published

    Binding free energy based structural dynamics analysis of HIV-1 RT RNase H-inhibitor complexes. / Poongavanam, Vasanthanathan; Olsen, Jógvan Magnus Haugaard; Kongsted, Jacob.

    In: Integrative Biology (United Kingdom), Vol. 6, No. 11, 01.11.2014, p. 1010-1022.

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

  46. Published

    Convergence of environment polarization effects in multiscale modeling of excitation energies. / Beerepoot, Maarten T.P.; Steindal, Arnfinn Hykkerud; Ruud, Kenneth; Olsen, Jógvan Magnus Haugaard; Kongsted, Jacob.

    In: Computational and Theoretical Chemistry, Vol. 1040-1041, 15.07.2014, p. 304-311.

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

  47. Published

    Damped response theory in combination with polarizable environments: The polarizable embedding complex polarization propagator method. / Pedersen, Morten N.; Hedegård, Erik D.; Olsen, Jógvan Magnus H.; Kauczor, Joanna; Norman, Patrick; Kongsted, Jacob.

    In: Journal of Chemical Theory and Computation, Vol. 10, No. 3, 11.03.2014, p. 1164-1171.

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

  48. Published

    Nuclear magnetic shielding constants from quantum mechanical/molecular mechanical calculations using polarizable embedding: Role of the embedding potential. / Steinmann, Casper; Olsen, Jógvan Magnus Haugaard; Kongsted, Jacob.

    In: Journal of Chemical Theory and Computation, Vol. 10, No. 3, 11.03.2014, p. 981-988.

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

  49. 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

  50. 2013
  51. Published

    A polarizable embedding DFT study of one-photon absorption in fluorescent proteins. / Beerepoot, Maarten T.P.; Steindal, Arnfinn Hykkerud; Kongsted, Jacob; Brandsdal, Bjørn Olav; Frediani, Luca; Ruud, Kenneth; Olsen, Jógvan Magnus Haugaard.

    In: Physical Chemistry Chemical Physics, Vol. 15, No. 13, 07.04.2013, p. 4735-4743.

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

  52. Published

    Photoabsorption of acridine yellow and proflavin bound to human serum albumin studied by means of quantum mechanics/molecular dynamics. / Aidas, Kȩstutis; Olsen, Jógvan Magnus H.; Kongsted, Jacob; Ågren, Hans.

    In: Journal of Physical Chemistry B, Vol. 117, No. 7, 21.02.2013, p. 2069-2080.

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

  53. Published

    Amyloid fibril-induced structural and spectral modifications in the thioflavin-T optical probe. / Murugan, N. Arul; Olsen, Jógvan Magnus Haugaard; Kongsted, Jacob; Rinkevicius, Zilvinas; Aidas, Kestutis; Ågren, Hans.

    In: Journal of Physical Chemistry Letters, Vol. 4, No. 1, 03.01.2013, p. 70-77.

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

  54. 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

  55. 2012
  56. Published

    Molecular-level insight into the spectral tuning mechanism of the dsred chromophore. / List, Nanna H.; Olsen, Joógvan Magnus H.; Jensen, Hans Jørgen Aa; Steindal, Arnfinn H.; Kongsted, Jacob.

    In: Journal of Physical Chemistry Letters, Vol. 3, No. 23, 06.12.2012, p. 3513-3521.

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

  57. Published

    Parallelization of the polarizable embedding scheme for higher-order response functions. / Steindal, Arnfinn Hykkerud; Olsen, Jógvan Magnus Haugaard; Frediani, Luca; Kongsted, Jacob; Ruud, Kenneth.

    In: Molecular Physics, Vol. 110, No. 19-20, 01.10.2012, p. 2579-2586.

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

  58. Published

    A combined quantum mechanics/molecular mechanics study of the one- and two-photon absorption in the green fluorescent protein. / Steindal, Arnfinn Hykkerud; Olsen, Jógvan Magnus Haugaard; Ruud, Kenneth; Frediani, Luca; Kongsted, Jacob.

    In: Physical Chemistry Chemical Physics, Vol. 14, No. 16, 28.04.2012, p. 5440-5451.

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

  59. 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

  60. 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

  61. 2011
  62. Published

    Solvatochromic shifts vs nanosolvation patterns: Uracil in water as a test case. / Zazza, Costantino; Olsen, Jógvan Magnus; Kongsted, Jacob.

    In: Computational and Theoretical Chemistry, Vol. 974, No. 1-3, 01.11.2011, p. 109-116.

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

  63. Published

    Computational protocols for prediction of solute NMR relative chemical shifts. A case study of L-tryptophan in aqueous solution. / Eriksen, Janus J.; Olsen, Jógvan Magnus H.; Aidas, Kȩstutis; Ågren, Hans; Mikkelsen, Kurt V.; Kongsted, Jacob.

    In: Journal of Computational Chemistry, Vol. 32, No. 13, 01.10.2011, p. 2853-2864.

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

  64. Published

    Molecular Properties through Polarizable Embedding. / Olsen, Jógvan Magnus Haugaard; Kongsted, Jacob.

    Advances in Quantum Chemistry. Vol. 61 2011. p. 107-143 (Advances in Quantum Chemistry).

    Research output: Contribution to book/anthology/report/proceedingBook chapterResearchpeer-review

  65. 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

  66. 2010
  67. Published

    Excited states in solution through polarizable embedding. / Olsen, Jógvan Magnus; Aidas, Kȩstutis; Kongsted, Jacob.

    In: Journal of Chemical Theory and Computation, Vol. 6, No. 12, 14.12.2010, p. 3721-3734.

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

  68. Published

    Solvatochromic shifts in uracil: A combined MD-QM/MM study. / Olsen, Jógvan Magnus; Aidas, Kestutis; Mikkelsen, Kurt V.; Kongsted, Jacob.

    In: Journal of Chemical Theory and Computation, Vol. 6, No. 1, 12.01.2010, p. 249-256.

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