Over mezelf


  1. S. Osella, M. Marczak, N. Arul Murugan, S. Knippenberg, "Exhibiting environment sensitive optical properties through multiscale modelling: a study of photoactivatable probes", J. Photochem. Photobiol. A (2021), doi: 10.1016/j.jphotochem.2021.113672
  2. A. Sgouros, S. Knippenberg, M. Guillaume, D. Theodorou, "Multiscale simulations of polyzwitterions in aqueous bulk solutions and brush array configurations", Soft Matter (2021), doi: 10.1039/D1SM01255J
  3. S. Osella, S. Knippenberg, "The influence of lipid membranes on fluorescent probes’ optical properties", BBA Biomembranes 1863 (2021), 183494 - Minireview on invitation
  4. S. Osella, M. Paloncýová, M. Sahi, S. Knippenberg, "Influence of Membrane Phase on the Optical Properties of DPH", Molecules 25 (2020), 4264 - contribution to the special issue 'Membrane Structure and Function', Eds L. M. S. Loura, M. J. Moreno, A. Jawhari
  5. S. Knippenberg, S. Osella, "Push/Pull Effect as Driving Force for Different Optical Responses of Azobenzene in a Biological Environment" J. Phys. Chem. C 124 (2020), 8310
  6. M. Paloncýová, J. Tornmalm, S. Sen, J. Piguet, J. Widengren, S. Knippenberg, "The Photoisomerization of DiD: Molecular Dynamics Calculations Reveal the Influence of the Tail Lengths", J. Phys. Chem. C. 124 (2020), 5829
  7. S. Osella, S. Knippenberg, "Laurdan as Molecular Rotor in Biological Environments", ACS Appl. Bio Mater. 2 (2019), 5769
  8. S. Osella, N. Smisdom, M. Ameloot, S. Knippenberg, "Conformational Changes as Driving Force for Phase Recognition: The Case of Laurdan", Langmuir  35 (2019), 11471
  9. M. Paloncýová, G. Aniander, E. Larsson, S. Knippenberg, "Cyanine dyes with tail length asymmetry enhance photoselection: a multiscale study on DiD probes in a liquid disordered membrane", Spectrochim. Acta A 224 (2020), 117329
  10. M. Paloncýová, M. Ameloot, S. Knippenberg, "Orientational Distribution of DPH in Lipid Membranes: a Comparison of Molecular Dynamics Calculations and Experimental Time-Resolved Anisotropy Experiments", Phys. Chem. Chem. Phys., 21 (2019), 7594
  11. S. Osella, S. Knippenberg, "Environmental Effects on the Charge Transfer Properties of Graphene Quantum Dot Based Interfaces", Int. J. Quant. Chem. (2018), e25882.
  12. S. Osella, F. Di Meo, N. Arul Murugan, G. Fabre, M. Ameloot, P. Trouillas, S. Knippenberg, "Combining (Non-) Linear Optical and Fluorescence Analysis of DiD to Enhance Lipid Phase Recognition", J. Chem. Theory Comput. 14 (2018), 5350.
  13. S. Knippenberg, G. Fabre, S. Osella, F. Di Meo, M. Paloncýová, M. Ameloot, P. Trouillas, "Atomistic picture of fluorescent probes with hydrocarbon tails in lipid bilayer membranes: an investigation of selective affinities and fluorescent anisotropies in different environmental phases", Langmuir 34 (2018), 9072.
  14. S. Osella, S. Knippenberg, "Triggering On/Off States of Photoswitchable Probes in Biological Environments", J. Am. Chem. Soc. 139 (2017), 4418.
  15. S. Osella, N. A. Murugan, N. K. Jena, S. Knippenberg, “Linear and Nonlinear optical properties of Laurdan and C-laurdan probes in a DOPC membrane”, J. Chem. Theory Comput. 12 (2016), 6169.
  16. S. Knippenberg, R. L. Gieseking, D. R. Rehn, S. Mukhopadhyay, A. Dreuw, J.-L. Brédas, “Benchmarking Post-Hartree–Fock Methods To Describe the Nonlinear Optical Properties of Polymethines: An Investigation of the Accuracy of Algebraic Diagrammatic Construction (ADC) Approaches”, J. Chem. Theory Comput. 12 (2016), 5465.
  17. M. Bacalum, L. N. Wang, S. Boodts, P. J. Yuan, V. Leen, N. Smisdom, E. Fron, S. Knippenberg, G. Fabre, P. Trouillas, D. Beljonne, W. Dehaen, N. Boens, M. Ameloot, “A blue-light-emitting BODIPY probe for lipid membranes”, Langmuir 32 (2016), 3495.
  18. J. Rubio-Magnieto, E. Gebremedhn Azene, J. Knoops, S. Knippenberg, C. Delcourt, A. Thomas, S. Richeter, A. Mehdi, P. Dubois, R. Lazzaroni, D. Beljonne, S. Clément, M. Surin, “Self-assembly and hybridization mechanisms of DNA with cationic polythiophene”, Soft Matter 11 (2015), 6460.
  19. S. Knippenberg, M. V. Bohnwagner, P. H. P. Harbach, A. Dreuw, “Strong electronic coupling dominates the absorption and fluorescence spectra of covalently bound BisBODIPYs”, J. Phys. Chem. A 119 (2015), 1323.
  20. S. Knippenberg, B. Hajgató, “The cage fragmentation of doubly ionized norbornane: a Born-Oppenheimer molecular dynamics study”, Chem. Phys. Lett. 584 (2013), 24.
  21. M. Kirkus, S. Knippenberg, D. Beljonne, J. Cornil, R. A. J. Janssen, S. C. J. Meskers, ”Synthesis and optical properties of pyrrolo[3,2-b]pyrrole-2,5(1H,4H)-dione (iDPP) based molecules”, J. Phys. Chem. A. 117 (2013), 2782.
  22. S. Knippenberg, M. Scheider, P. Mangal, A. Dreuw, “The molecular mechanism of photochromism in photo-enolizable quinoline and napthyridine derivatives”, J. Phys. Chem. A 116 (2012), 12321.
  23. A. Dreuw, M. Polkehn, R. Binder, A. Heckel, S. Knippenberg, “Computational design of caging compounds based on nitrodibenzofuran with increased two-photon absorption”, J. Comp. Chem. 33 (2012), 1797.
  24. S. Knippenberg, D. R. Rehn, M. Wormit, J. H. Starcke, I. L. Rusakova, A. B. Trofimov, A. Dreuw, “Calculations of nonlinear response properties using intermediate state representation and algebraic diagrammatic construction polarization propagator approach: Two-photon absorption spectra”, J. Chem. Phys. 136 (2012), 064107.
  25. S. Knippenberg, B. Hajgató, “The band 12 issue of norbornane: a study of higher shake-up states”, Spectrochim. Acta A 88 (2012), 102.
  26. S. Knippenberg, P. Eisenbrandt, L. Sistik, P. Slavicek, A. Dreuw, “Simulation of photoelectron spectra using the reflection principle in combination with unrestricted excitation ADC(2) to assess the accuracy of excited state calculations”, Chem. Phys. Chem. 12 (2011), 3180.
  27. S. Knippenberg, M. Kunitski, A. Dreuw, “Large amplitude motions in cyclopentene and 1-butene: quantum chemical insights into the ground- and excited state potential energy surfaces”, Z. Phys. Chem. 225 (2011), 525.
  28. S. Knippenberg, J. H. Starcke, M. Wormit, A. Dreuw, “The low-lying excited states of neutral polyacenes and their radical cations: a quantum chemical study employing the algebraic diagrammatic construction scheme of second order“, Mol. Phys. 108 (2010), 2801.
  29. M. Kunitski, S. Knippenberg, A. Dreuw, B. Brutschy, “The conformational stability of gaseous 1-butene studied by femtosecond nonlinear spectroscopy and ab initio calculations”, Vib. Spectrosc. 56 (2010), 13.
  30. F. Morini, S. Knippenberg, M. S. Deleuze, B. Hajgató, “Quantum chemical study of conformational fingerprints in the photoelectron spectra and (e,2e) electron momentum distributions of n-hexane”, J. Phys. Chem. A. 114 (2010), 4400-4417.
  31. M. Kunitski, S. Knippenberg, M. Gelin, C. Riehn, A. Dreuw, B. Brutschy, “Ring puckering motion in cyclopentene studied by time-resolved rotational coherence spectroscopy and ab initio calculations”, Phys. Chem. Chem. Phys. 12 (2010), 8190-8200.
  32. M. S. Deleuze, B. Hajgató, F. Morini, S. Knippenberg, “Probing electron correlation and nuclear dynamics in momentum space”, J. Phys.: Conf. Ser. 212 (2010), 012020.
  33. S. Knippenberg, M. S. Deleuze, “Correlation effects in the valence ionization spectra of large conjugated molecules: p-Benzoquinone, anthracenequinone and pentacenequinone”, J. Electron Spectrosc. Relat. Phenom. 178 (2010), 61.
  34. C. G. Ning, B. Hajgató, Y. R. Huang, S.F. Zhang, K. Liu, Z.H. Luo, S. Knippenberg, J. K. Deng, M. S. Deleuze, “High resolution electron momentum spectroscopy of the valence orbitals of water”, Chem. Phys. 343 (2008), 19-30.
  35. S. Knippenberg, Y. R. Huang, B. Hajgató, J.-P. François, M. S. Deleuze, “Probing molecular conformations in momentum space: the case of n-pentane”, J. Chem. Phys. 127 (2007), 174306.
  36. S. Knippenberg, B. Hajgató, J.-P. François, M. S. Deleuze, “Theoretical study of the fragmentation pathways of norbornane in its doubly ionized ground state”, J. Phys. Chem. A 111, (2007), 10834-10848.
  37. Y. R. Huang, S. Knippenberg, B. Hajgató, J.-P. François, J. K. Deng, M. S. Deleuze, “Imaging momentum orbital densities of conformationally versatile molecules: a benchmark theoretical study of the molecular and electronic structures of dimethoxymethane”, J. Phys. Chem. A 111 (2007), 5879-5897.
  38. M. S. Deleuze and S. Knippenberg, “Study of the molecular structure, ionization spectrum and electronic wave function of 1,3-butadiene using electron momentum spectroscopy and benchmark Dyson orbital theories”, J. Chem. Phys. 124 (2006), 104309.
  39. S. Knippenberg, J.-P. François, M. S. Deleuze, “Green's function study of the one-electron and shake-up ionisation spectra of unsaturated hydrocarbon cage compounds”, J. Comp. Chem. 27 (2006), 1703-1722.
  40. C. G. Ning, X. G. Ren, J. K. Deng, G. L. Su, S. F. Zhang, S. Knippenberg, M. S. Deleuze, “Probing Dyson orbitals with Green’s function theory and electron momentum spectroscopy”, Chem. Phys. Lett. 421 (2006), 52-57.
  41. N. Kishimoto, Y. Hagihara, K. Ohno, S. Knippenberg, J.-P. François, M. S. Deleuze, “Probing the shape and stereochemistry of molecular orbitals in locally flexible aromatic chains: a Penning ionization electron spectroscopy and Green’s function study of the electronic structure of biphenyl”, J. Phys. Chem. A 109 (2005), 10535-10546.
  42. S. Knippenberg, K. L. Nixon, H. Mackenzie-Ross, M. J. Brunger, F. Wang, M. S. Deleuze, J.-P. François and D. A. Winkler, “Investigation into the valence electronic structure of norbornene using electron momentum spectroscopy, Green’s function and density functional theories”, J. Phys. Chem. A 109 (2005), 9324-9340.
  43. S. Knippenberg, M. S. Deleuze, T. J. Cleij, J.-P. François, L. S. Cederbaum, J. H. D. Eland, “The band 12 issue in the electron momentum spectra of norbornane: A comparison with further Green’s function calculations and ultra-violet photoemission measurements”, J. Phys. Chem. A 109 (2005), 4267-4273.
  44. S. Knippenberg, K. L. Nixon, M. J. Brunger, T. Maddern, L. Campbell, N. Trout, F. Wang, W. R. Newell, M. S. Deleuze, J.-P. François, D. A. Winkler, “Norbornane: An investigation into its valence electronic structure using electron momentum spectroscopy, and density functional and Green’s function theories”, J. Chem. Phys. 121 (2004), 10525-10541.


Disciplinecodes: Zachte gecondenseerde materie (01030410), Nonlineaire optica en spectroscopie (01030904), Kwantumchemie (01040802), Modellering en simulatie (02080304), Moleculaire biofysica (03020402)



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