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The Journal of Chemical Physics|April 26, 2005
Plane wave/pseudopotential implementation of excited state gradients in density functional linear response theory: a new route via implicit differentiationNikos L Doltsinis, D S KosovJournal of Chemical Theory and Computation|December 3, 2015
Ab Initio Finite-Temperature Electronic Absorption Spectrum of FormamideNicholas A Besley, Nikos L DoltsinisPhysical Review. E, Statistical, Nonlinear, and Soft Matter Physics|October 15, 2008
Azobenzene photoswitches in bulk materialsMarcus Böckmann, Nikos L Doltsinis, Dominik MarxThe Journal of Chemical Physics|December 20, 2012
Enhanced photoswitching of bridged azobenzene studied by nonadiabatic ab initio simulationMarcus Böckmann, Nikos L Doltsinis, Dominik MarxThe 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 MarxThe Journal of Chemical Physics|May 12, 2007
Ultrafast repair of irradiated DNA: nonadiabatic ab initio simulations of the guanine-cytosine photocyclePhineus R L Markwick, Nikos L DoltsinisPhysical Chemistry Chemical Physics : PCCP|September 22, 2018
Conformation-dependent phosphorescence emission of individual mononuclear ruthenium-(ii)-bis-terpyridine complexesTobias Koch, Christiane Höppener, Nikos L DoltsinisJournal 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 MarxJournal of the American Chemical Society|January 28, 2010
Recyclization rate of a photocleaved peptide from multiscale simulationHarald Nieber, Arnim Hellweg, Nikos L DoltsinisJournal of the American Chemical Society|August 5, 2004
Ab initio molecular dynamics simulations and g-tensor calculations of aqueous benzosemiquinone radical anion: effects of regular and "T-stacked" hydrogen bondsJames R Asher, Nikos L Doltsinis, Martin KauppPageof 12