Publications
- M. Bacalum, M. Radu, S. Osella, S. Knippenberg, M. Ameloot, "Generalized Polarization and time-resolved fluorescence provide evidence for different populations of Laurdan in lipid vesicles", J. Photochem. Photobiol. B (2023), doi: 10.1016/j.jphotobiol.2023.112833
- S. Osella, G. Grannucci, M. Persico, S. Knippenberg, “Dual photoisomerization mechanism of azobenzene embedded in a lipid membrane”, J. Mat. Chem. B (2023), DOI: 10.1039/D2TB02767D
- N. P. Benetis, M. Paloncýová, S. Knippenberg, "Multiscale Modeling Unravels the Influence of Biomembranes on the Photochemical Properties of Embedded Anti-Oxidative Polyphenolic and Phenanthroline Chelating Dyes", J. Phys. Chem. B 127 (2023), 2012
- 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 425 (2022), 113672
- A. Sgouros, S. Knippenberg, M. Guillaume, D. Theodorou, "Multiscale simulations of polyzwitterions in aqueous bulk solutions and brush array configurations", Soft Matter 17 (2021), 10873
- S. Osella, S. Knippenberg, "The influence of lipid membranes on fluorescent probes’ optical properties", BBA Biomembranes 1863 (2021), 183494 - Minireview on invitation
- 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
- 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
- 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
- S. Osella, S. Knippenberg, "Laurdan as Molecular Rotor in Biological Environments", ACS Appl. Bio Mater. 2 (2019), 5769
- S. Osella, N. Smisdom, M. Ameloot, S. Knippenberg, "Conformational Changes as Driving Force for Phase Recognition: The Case of Laurdan", Langmuir 35 (2019), 11471
- 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
- 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
- S. Osella, S. Knippenberg, "Environmental Effects on the Charge Transfer Properties of Graphene Quantum Dot Based Interfaces", Int. J. Quant. Chem. (2018), e25882.
- 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.
- 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.
- S. Osella, S. Knippenberg, "Triggering On/Off States of Photoswitchable Probes in Biological Environments", J. Am. Chem. Soc. 139 (2017), 4418.
- 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.
- 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.
- 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.
- 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.
- 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.
- S. Knippenberg, B. Hajgató, “The cage fragmentation of doubly ionized norbornane: a Born-Oppenheimer molecular dynamics study”, Chem. Phys. Lett. 584 (2013), 24.
- 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.
- 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.
- 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.
- 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.
- S. Knippenberg, B. Hajgató, “The band 12 issue of norbornane: a study of higher shake-up states”, Spectrochim. Acta A 88 (2012), 102.
- 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.
- 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.
- 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.
- 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.
- 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.
- 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.
- 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.
- 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.
- 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.
- 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.
- 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.
- 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.
- 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.
- 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.
- 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.
- 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.
- 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.
- 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.
- 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.