• Publikationen

    2018

    • S. Wilde, D. Gonzales-Abradelo, G.G. Daniliuc, M. Böckmann, N.L. Doltsinis, C.A. Strassert
      Fluorination-controlled Aggregation and Intermolecular Interactions in Pt(II) Complexes with Tetradentate Luminophores
      Isr. J. Chem., 58 (2018) 932-943
    • L. Stricker, M. Böckmann, T.M. Kirse, N.L. Doltsinis, B.J. Ravoo
      Arylazopyrazole Photoswitches in Aqueous Solution: Substituent Effects, Photophysical Properties, and Host-Guest Chemistry
      Chem. Eur. J., 24 (2018) 8639-8647

    2016

    • M. Böckmann and N.L. Doltsinis
      Towards understanding photomigration: Insights from atomistic simulations of azopolymer films explicitly including light-induced isomerization dynamics
      J. Chem. Phys. 145 (2016) 154701
    • T. Winands, M. Böckmann, T. Schemme, P.-M. T. Ly, D.H. de Jong, Z. Wang, C. Denz, A. Heuer, and N.L. Doltsinis
      P3HT:DiPBI bulk heterojunction solar cells: morphology and electronic structure probed by multiscale simulation and UV/vis spectroscopy
      Phys. Chem. Chem. Phys. 18 (2016) 6217-6227

    2015

    • M. Böckmann, T. Schemme, D.H. de Jong, C. Denz, A. Heuer, and N.L. Doltsinis
      Structure of P3HT crystals, thin films, and solutions by UV/Vis spectral analysis
      Phys. Chem. Chem. Phys. 17 (2015) 28616-28625
    • M. Böckmann, N.L. Doltsinis, and D. Marx
      Adaptive switching of interaction potentials in the time domain: An extended Lagrangian approach tailored to transmute force field to QM/MM simulations and back
      J. Chem. Theory Comput. (2015) 11(6), pp. 2429-2439
    • M. Böckmann and N.L. Doltsinis
      Can excited electronic states of macromolecules with extended pi-systems be reliably predicted? A Case Study on P3HT
      Front. Mater., 2 (2015) 25

    2014

    • V.A. Azov, J. Cordes, D. Schlüter, T. Dülcks, M. Böckmann, and N.L. Doltsinis
      Light-Controlled Macrocyclization of Tetrathiafulvalene with Azobenzene: Designing an Optoelectronic Molecular Switch
      J. Org. Chem, 79 (2014) 11714-11721
    • W. Yue, W. Jiang, M. Böckmann, N.L. Doltsinis, and Z. Wang
      Regioselective functionalization of core-persubstituted perylene diimides
      Chem. Eur. J. 20 (2014) 5209

    2013

    • M. Böckmann, S. Braun, N.L. Doltsinis, and D. Marx
      Mimicking photoisomerisation of azo-materials by a force field switch derived from nonadiabatic ab initio simulations: Application to photo-switchable helical foldamers in solution
      J. Chem. Phys. 139 (2013) 084108

    2012

    • M. Böckmann, N.L. Doltsinis, and D. Marx
      Enhanced photoswitching of bridged azobenzene studied by nonadiabatic ab initio simulation
      J. Chem. Phys. 137 (2012) 22A505

    2011

    • M. Böckmann, D. Marx, C. Peter, L. Delle Site, K. Kremer, and N.L. Doltsinis
      Multiscale Modelling of Mesoscopic Phenomena triggered by Quantum Events: Light-Driven Azo-Materials and Beyond
      Phys. Chem. Chem. Phys. 13 (2011) 7604

    2010

    • M. Böckmann, N.L. Doltsinis, and D. Marx
      Unravelling a Chemically Enhanced Photoswitch: Bridged Azobenzene
      Angew. Chem. Int. Ed. 49 (2010) 3382
    • M. Gring, S. Gerlich, S. Eibenberger, S. Nimmrichter, T. Barrada, H. Ulbricht, M. Arndt, M. Müri, M. Mayor, M. Böckmann, and N.L. Doltsinis
      Influence of conformational molecular dynamics on matter wave interferometry
      Phys. Rev. A 81 (2010) 031604
    • M. Böckmann, N.L. Doltsinis, and D. Marx
      Nonadiabatic hybrid quantum and molecular mechanical simulations of azobenzene photoswitching in bulk liquid environment
      J. Phys. Chem. A 114 (2010) 745

    2008

    2007

    • M. Böckmann, C. Peter, L. Delle Site, N.L. Doltsinis, K. Kremer, and D. Marx
      A classical atomistic force field for azobenzene compounds adapted for QM/MM simulations with applications to liquids and liquid crystals
      J. Chem. Theory Comput. 3 (2007) 1789