Publications

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