New theoretical methods for the exploration of functional landscapes. R{ö}hr, Merle I. S. In International Journal of Quantum Chemistry. Wiley, 2021.
Endohedral Hydrogen Bonding Templates the Formation of a Highly Strained Covalent Organic Cage Compound. Schäfer, Natalie; Bühler, Michael; Heyer, Lisa; Röhr, Merle I. S.; Beuerle, Florian. In Chemistry {\textendash} A European Journal. Wiley, 2021.
Perspectives in Dye Chemistry: A Rational Approach toward Functional Materials by Understanding the Aggregate State. Bialas, David; Kirchner, Eva; Röhr, Merle I. S.; Würthner, Frank. In Journal of the American Chemical Society. American Chemical Society ({ACS}), 2021.
Tuning phenoxyl-substituted diketopyrrolopyrroles from quinoidal to biradical ground states through (hetero-)aromatic linkers. Rausch, Rodger; Röhr, Merle I. S.; Schmidt, David; Krummenacher, Ivo; Braunschweig, Holger; Würthner, Frank. In Chem. Sci., bl -. The Royal Society of Chemistry, 2021.
Energetics and optimal molecular packing for singlet fission in {BN}-doped perylenes: electronic adiabatic state basis screening. Singh, Anurag; Humeniuk, Alexander; R{ö}hr, Merle I. S. In Physical Chemistry Chemical Physics. Royal Society of Chemistry ({RSC}), 2021.
Control of self-assembly pathways toward conglomerate and racemic supramolecular polymers. Wehner, Marius; R{ö}hr, Merle Insa Silja; Stepanenko, Vladimir; W{ü}rthner, Frank. In Nature Communications, 11(1), bl 5460. 2020.
Impact of substituents on molecular properties and catalytic activities of trinuclear Ru macrocycles in water oxidation. Meza-Chincha, Ana-Lucia; Lindner, Joachim O.; Schindler, Dorothee; Schmidt, David; Krause, Ana-Maria; Röhr, Merle I. S.; Mitrić, Roland; Würthner, Frank. In Chem. Sci., 11(29), bll 7654–7664. The Royal Society of Chemistry, 2020.
Isolated 2-hydroxypyrene and its dimer: a frequency- and time-resolved spectroscopic study. Schmitt, Hans-Christian; Fischer, Ingo; Ji, Lei; Merz, Julia; Marder, Todd B.; Hoche, Joscha; Röhr, Merle I. S.; Mitric, Roland. In New J. Chem., bl -. The Royal Society of Chemistry, 2020.
Spectral and Structural Variations of Biomimetic Light-Harvesting Nanotubes. Löhner, A.; Kunsel, T.; Röhr, M. I. S.; Jansen, T. L. C.; Sengupta, S.; Würthner, F.; Knoester, J.; Köhler, J. In The Journal of Physical Chemistry Letters, 10(11), bll 2715–2724. American Chemical Society ({ACS}), 2019.
{metaFALCON}: A Program Package for Automatic Sampling of Conical Intersection Seams Using Multistate Metadynamics. Lindner, Joachim O.; Sultangaleeva, Karina; Röhr, Merle I. S.; Mitri{{{\’c}}}, Roland. In Journal of Chemical Theory and Computation, 15(6), bll 3450–3460. American Chemical Society ({ACS}), 2019.
Supramolecular Polymorphism in One-Dimensional Self-Assembly by Kinetic Pathway Control. Wehner, Marius; Röhr, Merle Insa Silja; Bühler, Michael; Stepanenko, Vladimir; Wagner, Wolfgang; Würthner, Frank. In Journal of the American Chemical Society, 141(14), bll 6092–6107. American Chemical Society ({ACS}), 2019.
Dynamic exciton localisation in a pyrene–BODIPY–pyrene dye conjugate. Auerhammer, Nina; Schulz, Alexander; Schmiedel, Alexander; Holzapfel, Marco; Hoche, Joscha; Röhr, Merle I. S.; Mitric, Roland; Lambert, Christoph. In Phys. Chem. Chem. Phys., 21(18), bll 9013–9025. The Royal Society of Chemistry, 2019.
Metadynamics for Automatic Sampling of Quantum Property Manifolds: Exploration of Molecular Biradicality Landscapes. Lindner, Joachim O.; Röhr, Merle Insa Silja. In Phys. Chem. Chem. Phys., bl -. The Royal Society of Chemistry, 2019.
A Self‐assembled Unit Comprising 12 Squaraine Dyes Built up from two Star‐Shaped Hexasquarainyl‐Benzene Molecules. Schreck, Maximilian Hubert; R{ö}hr, Merle I. S.; Clark, Timothy; Stepanenko, Vladimir; W{ü}rthner, Frank; Lambert, Christoph. In Chemistry -- A European Journal. Wiley, 2018.
Multistate metadynamics for automatic exploration of conical intersections. Lindner, Joachim O.; Röhr, Merle I. S.; Mitri\ifmmode \acute{c}\else {{\’c}}\fi{}, Roland. In Phys. Rev. A, 97(5), bl 052502. American Physical Society, 2018.
Exciton Dynamics from Strong to Weak Coupling Limit Illustrated on a Series of Squaraine Dimers. Röhr, Merle I. S.; Marciniak, Henning; Hoche, Joscha; Schreck, Maximilian H.; Ceymann, Harald; Mitric, Roland; Lambert, Christoph. In The Journal of Physical Chemistry C, 122(15), bll 8082–8093. American Chemical Society ({ACS}), 2018.
Isolation of diborenes and their 90{\textdegree}-twisted diradical congeners. Böhnke, Julian; Dellermann, Theresa; Celik, Mehmet Ali; Krummenacher, Ivo; Dewhurst, Rian D.; Demeshko, Serhiy; Ewing, William C.; Hammond, Kai; Heß, Merlin; Bill, Eckhard; Welz, Eileen; Röhr, Merle I. S.; Mitri{{{\’c}}}, Roland; Engels, Bernd; Meyer, Franc; Braunschweig, Holger. In Nature Communications, 9(1). Springer Nature, 2018.
A Crystalline π-Stack Containing Five Stereoisomers: Insights into Conformational Isomorphism, Chirality Inversion, and Disorder. Nowak-Kr{{ó}}l, Agnieszka; Röhr, Merle I. S.; Schmidt, David; Würthner, Frank. In Angewandte Chemie International Edition, 56(39), bll 11774–11778. Wiley, 2017.
Supramolecular Approaches to Improve the Performance of Ruthenium-Based Water Oxidation Catalysts. Kunz, Valentin; Schmidt, David; Röhr, Merle I. S.; Mitri{{{\’c}}}, Roland; Würthner, Frank. In Advanced Energy Materials, 7(16), bl 1602939. Wiley, 2017.
The mechanism of excimer formation: an experimental and theoretical study on the pyrene dimer. Hoche, Joscha; Schmitt, Hans-Christian; Humeniuk, Alexander; Fischer, Ingo; Mitrić, Roland; Röhr, Merle I. S. In Phys. Chem. Chem. Phys., 19(36), bll 25002–25015. The Royal Society of Chemistry, 2017.
Cooperative water oxidation catalysis in a series of trinuclear metallosupramolecular ruthenium macrocycles. Kunz, Valentin; Lindner, Joachim O.; Schulze, Marcus; Röhr, Merle I. S.; Schmidt, David; Mitrić, Roland; Würthner, Frank. In Energy Environ. Sci., 10(10), bll 2137–2153. The Royal Society of Chemistry, 2017.
First-principles simulation of light propagation and exciton dynamics in metal cluster nanostructures. Lisinetskaya, Polina G.; R{ö}hr, Merle I. S.; Mitri{{{\’c}}}, Roland. In Applied Physics B, 122(6), bl 175. 2016.
Excitonic Properties of Ordered Metal Nanocluster Arrays: 2D Silver Clusters at Multiporphyrin Templates. Röhr, Merle I. S.; Lisinetskaya, Polina G.; Mitric, Roland. In The Journal of Physical Chemistry A, 120(26), bll 4465–4472. American Chemical Society ({ACS}), 2016.
Vibrationally resolved optical spectra and ultrafast electronic relaxation dynamics of diamantane. Röhr, Merle I. S.; Mitrić, Roland; Petersen, Jens. In Phys. Chem. Chem. Phys., 18(12), bll 8701–8709. The Royal Society of Chemistry, 2016.
Energy Transfer Between Squaraine Polymer Sections: {FromHelixtoZigzagand} All the Way Back. Lambert, Christoph; Koch, Federico; Völker, Sebastian F.; Schmiedel, Alexander; Holzapfel, Marco; Humeniuk, Alexander; Röhr, Merle I. S.; Mitric, Roland; Brixner, Tobias. In Journal of the American Chemical Society, 137(24), bll 7851–7861. American Chemical Society ({ACS}), 2015.
Site-dependence of van der Waals interaction explains exciton spectra of double-walled tubular J-aggregates. Megow, Jörg; Röhr, Merle I. S.; Schmidt am Busch, Marcel; Renger, Thomas; Mitrić, Roland; Kirstein, Stefan; Rabe, Jürgen P.; May, Volkhard. In Phys. Chem. Chem. Phys., 17(10), bll 6741–6747. The Royal Society of Chemistry, 2015.
Laser-induced fluorescence of free diamondoid molecules. Richter, Robert; Röhr, Merle I. S.; Zimmermann, Tobias; Petersen, Jens; Heidrich, Christoph; Rahner, Ramon; Möller, Thomas; Dahl, Jeremy E.; Carlson, Robert M. K.; Mitric, Roland; Rander, Torbjörn; Merli, Andrea. In Phys. Chem. Chem. Phys., 17(6), bll 4739–4749. The Royal Society of Chemistry, 2015.
Tuning Structural and Optical Properties of Thiolate-Protected Silver Clusters by Formation of a Silver Core with Confined Electrons. Gell, Lars; Kulesza, Alexander; Petersen, Jens; Röhr, Merle I. S.; Mitri{{{\’c}}}, Roland; Bona{\v{c}}i{{{\’c}}}-Kouteck{{{\’y}}}, Vlasta. In The Journal of Physical Chemistry C, 117(28), bll 14824–14831. American Chemical Society ({ACS}), 2013.
Nonlinear Absorption Dynamics Using Field-Induced Surface Hopping: Zinc Porphyrin in Water. Röhr, Merle I. S.; Petersen, Jens; Wohlgemuth, Matthias; Bona{\v{c}}i{{{\’c}}}-Kouteck{{{\’y}}}, Vlasta; Mitri{{{\’c}}}, Roland. In {ChemPhysChem}, 14(7), bll 1377–1386. Wiley, 2013.
Synthesis and Spectroscopic Characterization of Diphenylargentate, [(C6H5)2Ag]-. Röhr, M. I. S.; Petersen, J.; Brunet, C.; Antoine, R.; Broyer, M.; Dugourd, P.; Bona{\v{c}}i{{{\’c}}}-Kouteck{{{\’y}}}, V.; O’Hair, R. A. J.; Mitri{{{\’c}}}, R. In The Journal of Physical Chemistry Letters, 3(9), bll 1197–1201. American Chemical Society ({ACS}), 2012.
Structural and Photochemical Properties of Organosilver Reactive Intermediates MeAg2+ and PhAg2+. Brunet, C.; Antoine, R.; Broyer, M.; Dugourd, P.; Kulesza, A.; Petersen, J.; Röhr M. I. S.; Mitric{\’}, R.; Bonačić-Koutecký, V.; O’Hair, R. A. J. In The Journal of Physical Chemistry A, 115(33), bll 9120–9127. American Chemical Society ({ACS}), 2011.
Gas-Phase Synthesis and Vibronic Action Spectroscopy of Ag2H+. Mitri{{{\’c}}}, R.; Petersen, J.; Kulesza, A.; Röhr, M. I. S.; Bona{\v{c}}i{{{\’c}}}-Kouteck{{{\’y}}}, V.; Brunet, C.; Antoine, R.; Dugourd, P.; Broyer, M.; O’Hair, R. A. J. In The Journal of Physical Chemistry Letters, 2(6), bll 548–552. American Chemical Society ({ACS}), 2011.
