• Publications

    2023

    T. Reichenauer, M. Böckmann, K. Ziegler, V. Kumar, B.J. Ravoo, N.L. Doltsinis, S. Schlücker
    Photoswitching of arylazopyrazoles upon S1 (nπ*) excitation studied by transient absorption and ab-initio molecular dynamics
    ChemRxiv 2023-x3w8t

    M. Merkel, A. Elizabetz, M. Böckmann, H. Mönig, C. Denz, N.L. Doltsinis
    Understanding the formation of surface relief gratings in azopolymers: A combined molecular dynamics and experimental study
    J. Chem. Phys. 158, 104905 (2023)


    2022

    J. Rickhoff, N.B. Arndt, M. Böckmann, N.L. Doltsinis, B.J. Ravoo, L. Kortekaas
    Reversible, red-shifted photoisomerization in protonated azobenzenes
    J. Org. Chem. 87 (16), 10605 (2022)

    N. Arndt, F. Schlüter, M. Böckmann, T. Adolphs, H. Arlinghaus, N.L. Doltsinis, B.J. Ravoo
    Self-Assembled Monolayers of Arylazopyrazoles on Glass and Silicon Oxide: Photoisomerization and Photoresponsive Wettability
    Langmuir 38 (2), 735 (2022)


    2021

    L. Kortekaas, J. Simke, N.B. Arndt, M. Böckmann, N.L. Doltsinis, B.J. Ravoo
    Acid-catalyzed liquid-to-solid transitioning of arylazoisoxazole photoswitches
    Chem. Sci. 12, 11338 (2021)


    2020

    D.T. Nguyen, M. Freitag, C. Gutheil, K. Sotthewes, B.J. Tyler, M. Böckmann, M. Das, F. Schlüter, N.L. Doltsinis, H.F. Arlinghaus, B.J. Ravoo, F. Glorius
    An Arylazopyrazole‐Based N‐Heterocyclic Carbene as a Photoswitch on Gold Surfaces: Light‐Switchable Wettability, Work Function, and Conductance
    Angew. Chem. Int. Ed. 59 (2020) 13651-13656

    D.T. Nguyen, M. Freitag, C. Gutheil, K. Sotthewes, B.J. Tyler, M. Böckmann, M. Das, F. Schlüter, N.L. Doltsinis, H.F. Arlinghaus, B.J. Ravoo, and F. Glorius
    Ein auf Arylazopyrazol basierendes N‐heterocyclisches Carben als Photoschalter auf Goldoberflächen: Lichtschaltbare Benetzbarkeit, Austrittsarbeit und Leitwert
    Angew. Chemie 132, 13754 (2020)

    B. Liu, M. Böckmann, W. Jiang, N.L. Doltsinis, and Z. Wang
    Perylene Diimide-Embedded Double [8]Helicenes
    J. Am. Chem. Soc. 142, 7092 (2020)


    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

    M. Böckmann, N.L. Doltsinis, and D. Marx
    On the Workings of Azobenzene Photoswitches in Bulk Materials
    Phys. Rev. E 78 (2008) 036101


    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