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Physical Review Letters|April 17, 2002
Nonadiabatic Car-Parrinello molecular dynamicsNikos L Doltsinis, Dominik Marx
Physical Review. E, Statistical, Nonlinear, and Soft Matter Physics|October 15, 2008
Azobenzene photoswitches in bulk materialsMarcus Böckmann, Nikos L Doltsinis, Dominik Marx
The Journal of Chemical Physics|December 20, 2012
Enhanced photoswitching of bridged azobenzene studied by nonadiabatic ab initio simulationMarcus Böckmann, Nikos L Doltsinis, Dominik Marx
Journal of Chemical Theory and Computation|November 18, 2015
Adaptive switching of interaction potentials in the time domain: an extended Lagrangian approach tailored to transmute force field to QM/MM simulations and backMarcus Böckmann, Nikos L Doltsinis, Dominik Marx
The Journal of Physical Chemistry. A|November 26, 2009
Nonadiabatic hybrid quantum and molecular mechanic simulations of azobenzene photoswitching in bulk liquid environmentMarcus Böckmann, Nikos L Doltsinis, Dominik Marx
The Journal of Chemical Physics|September 7, 2013
Mimicking photoisomerisation of azo-materials by a force field switch derived from nonadiabatic ab initio simulations: application to photoswitchable helical foldamers in solutionMarcus Böckmann, Sebastian Braun, Nikos L Doltsinis, et al.
The Journal of Chemical Physics|March 3, 2005
Targeted Car-Parrinello molecular dynamics: elucidating double proton transfer in formic acid dimerPhineus R L Markwick, Nikos L Doltsinis, Dominik Marx
Physical Chemistry Chemical Physics : PCCP|September 17, 2010
Switching of functionalized azobenzene suspended between gold tips by mechanochemical, photochemical, and opto-mechanical meansRobert Turanský, Martin Konôpka, Nikos L Doltsinis, et al.
Physical Chemistry Chemical Physics : PCCP|January 27, 2011
Multiscale modelling of mesoscopic phenomena triggered by quantum events: light-driven azo-materials and beyondMarcus Böckmann, Dominik Marx, Christine Peter, et al.
Journal of Chemical Theory and Computation|December 3, 2015
Atomistic Force Field for Azobenzene Compounds Adapted for QM/MM Simulations with Applications to Liquids and Liquid CrystalsMarcus Böckmann, Christine Peter, Luigi Delle Site, et al.
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