Publikationen

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