Merle I. S. Röhr

University of Würzburg — Germany

Physics and Astronomy · Physical Sciences

20h-index1.6kcitations62works2.02yr avg
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Research Topics

Advanced Chemical Physics Studies(15), Spectroscopy and Quantum Chemical Studies(12), Crystallization and Solubility Studies(12), X-ray Diffraction in Crystallography(12), Luminescence and Fluorescent Materials(10)

Publications62 total

Substituent effects on the supramolecular arrangement in bio-inspired chlorin nanotubes
Physical Chemistry Chemical Physics·2025· 1 cited
Diffusion Generative Models for Designing Efficient Singlet Fission Dimers
The Journal of Physical Chemistry A·2024· 2 cited
Diffusion Generative Models for Designing Efficient Singlet Fission Dimers
2024Open Access
Diffusion Generative Models for Designing Efficient Singlet Fission Dimers
2024
Configuration Interaction in Frontier Molecular Orbital Basis for Screening the Spin-Correlated, Spatially Separated Triplet Pair State <sup>1</sup>(T···T) Formation
Journal of Chemical Theory and Computation·2024· 6 cited
Photocontrolled Reversible Amyloid Fibril Formation of Parathyroid Hormone-Derived Peptides
Bioconjugate Chemistry·2024· 2 citedOpen Access
Functionality Optimization for Singlet Fission Rate Screening in the Full-Dimensional Molecular and Intermolecular Coordinate Space
arXiv (Cornell University)·2024Open Access
Functionality optimization for effective singlet fission coupling screening in the full-dimensional molecular and intermolecular coordinate space
Physical Chemistry Chemical Physics·2024· 2 cited
Impact of isoelectronic substitution on the excited state processes in polycyclic aromatic hydrocarbons: a joint experimental and theoretical study of 4<i>a</i>,8<i>a</i>-azaboranaphthalene
Physical Chemistry Chemical Physics·2024· 5 citedOpen Access
Formation Pathways of the Spin-Correlated, Spatially Separated $^{1}$(T...T) State in the Singlet Fission Process of Perylene Diimide Stacks
arXiv (Cornell University)·2023Open Access
Steering the multiexciton generation in slip-stacked perylene dye array via exciton coupling
Nature Communications·2022· 39 citedOpen Access
New theoretical methods for the exploration of functional landscapes
International Journal of Quantum Chemistry·2021· 2 citedOpen Access
Perspectives in Dye Chemistry: A Rational Approach toward Functional Materials by Understanding the Aggregate State
Journal of the American Chemical Society·2021· 254 cited
Endohedral Hydrogen Bonding Templates the Formation of a Highly Strained Covalent Organic Cage Compound**
Chemistry - A European Journal·2021· 23 citedOpen Access
Energetics and optimal molecular packing for singlet fission in BN-doped perylenes: electronic adiabatic state basis screening
Physical Chemistry Chemical Physics·2021· 12 cited
Endohedral Hydrogen Bonding Templates the Formation of a Highly Strained Covalent Organic Cage Compound
2020Open Access
Endohedral Hydrogen Bonding Templates the Formation of a Highly Strained Covalent Organic Cage Compound
2020Open Access
CCDC 2001481: Experimental Crystal Structure Determination
The Cambridge Structural Database·2020Open Access
CCDC 2001480: Experimental Crystal Structure Determination
The Cambridge Structural Database·2020Open Access
Tuning phenoxyl-substituted diketopyrrolopyrroles from quinoidal to biradical ground states through (hetero-)aromatic linkers
Chemical Science·2020· 32 citedOpen Access
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Frequent Co-authors

Roland Mitrić(24), Frank Würthner(16), David Schmidt(10), Joachim O. Lindner(7), Jens Petersen(7), Michael Bühler(6), Vlasta Bonačić‐Koutecký(5), Joscha Hoche(4), Ivo Krummenacher(4), Holger Braunschweig(4), Christoph Lambert(4), Ana‐Maria Krause(4), Vladimir Stepanenko(3), Alexander Humeniuk(3), Ingo Fischer(3), Agnieszka Nowak‐Król(3), Alexander Kulesza(3), Claire Brunet(3), Rodolphe Antoine(3), M. Broyer(3)