piwik-script

Intern
    Prof. Dr. B. Engels

    2017

    220. Brückner, Charlotte; Würthner, Frank; Meerholz, Klaus; Engels, Bernd
    Atomistic Approach To Simulate Processes Relevant for the Efficiencies of Organic Solar Cells as a Function of Molecular Properties. II. Kinetic Aspects The Journal of Physical Chemistry C 2017, 121, 26-51
    221. Brückner, Charlotte; Würthner, Frank; Meerholz, Klaus; Engels, Bernd
    Structure-Property Relationships from Atomistic Multiscale Simulations of the Relevant Processes in Organic Solar Cells. I. Thermodynamic Aspects
    The Journal of Physical Chemistry C 2017, 121, 4-25
    222. Brückner, Charlotte, Engels, Bernd
    Benchmarking singlet and triplet excitation energies of molecular semiconductors for singlet fission: Tuning the amount of HF exchange and adjusting local correlation to obtain accurate functionals for singlet-triplet gaps
    Chemical Physics 2017, 482, 319-338
    223. Bellinger, Daniel; Pflaum, Jens; Brüning, Christoph; Engel, Volker; Engels, Bernd
    The electronic character of PTCDA thin films in comparison to other perylene-based organic semi-conductors: ab initio-, TD-DFT and semi-empirical computations of the opto-electronic properties of large aggregates Phys. Chem. Chem. Phys. 2017, 19, 2434-2448
    224. Schmitt, Hans Christian; Flock, Marco; Welz, Eileen; Engels, Bernd; Schneider, Heidi; Radius, Udo; Fischer, Ingo
    Electronic Structure and Excited-State Dynamics of an Arduengo-Type Carbene and its Imidazolone Oxidation Product
    Chemistry - A European Journal 2017, 37, 3084-3090
    225. Walter, Christof; Krämer, Veronika; Engels, Bernd
    On the applicability of time-dependent density functional theory (TDDFT) and semiempirical methods to the computation of excited-state potential energy surfaces of perylene-based dye-aggregates
    International Journal of Quantum Chemistry 2017, 117, 1-14
    226. Engels, Bernd; Engel, Volker
    The dimer-approach to characterize opto-electronic properties of and exciton trapping and diffusion in organic semiconductor aggregates and crystals Phys. Chem. Chem. Phys. 2017, 19, 12604-12619
    227. Brückner, Charlotte; Stolte, Matthias; Würthner, Frank; Pflaum, Jens; Engels, Bernd
    QM/MM calculations combined with the dimer approach on the static disorder at organic-organic interfaces of thin-film organic solar cells composed of small molecules
    Journal of Physical Organic Chemistry 2017, 30, 1-13
    228. Fuchs, Franziska; Schmitt, Simon; Walter, Christof; Engels, Bernd; Herzig, Eva M.; Müller-Buschbaum, Peter; Dyakonov, Vladimir; Deibel, Carsten
    Vibrational Spectroscopy of a Low-Band-Gap Donor-Acceptor Copolymer and Blends
    Journal of Physical Chemistry C 2017, 121, 19543-19547
    229. Banerjee, Jaita; Behnle, Stefan; Galbraith, Martin C. E.; Settels, Volker; Engels, Bernd; Tonner, Ralf; Fink, Reinhold, F.
    Comparison of the periodic slab approach with the finite cluster description for metal-organic interfaces at the example of PTCDA on Ag(110)
    Journal of Computational Chemistry 2017, accepted
    230. Légaré, Marc-André; Bélanger-Chabot Guillaume; Dewhurst, Rian D.; Welz, Eileen; Krummenacher, Ivo; Engels, Bernd; Braunschweig, Holger
    Nitrogen Fixation and Functionalization at a Non-Metal Element
    Science 2017, accepted
    231. Böhnke, Julian; Dellermann, Theresa; Celik, Mehmet A.; Krummenacher, Ivo; Dewhurst, Rian D.; Demeshko, Serhiy; Ewing, William C.; Hammond, Kai; Heß, Merlin; Bill, Eckhard; Welz, Eileen; Röhr, Merle; Mitric, Roland; Engels, Bernd; Meyer, Franc; Braunschweig, Holger
    Isolation of Diradical Products of Twisted Double Bonds
    Nature Communications 2017, submitted
    232. Kaiser, Dustin; Reusch, Engelbert; Hemberger, Patrick; Bodi, Andras; Welz, Eileen; Engels, Bernd; Fischer, Ingo
    The ortho-Benzyne Cation is Not Planar
    Phys. Chem. Chem. Phys. 2017, submitted

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