Merle S. Rohr

Emil Fischer Str. 42
Wuerzburg, BY 97074, Germany

Last Updated: 09/26/2026

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Found 31 publications

Asymmetric planar-to-Dewar isomerisation in BN-doped naphthalene: mechanistic implications for molecular solar thermal storage.

Asymmetric planar-to-Dewar isomerisation in BN-doped naphthalene: mechanistic implications for molecular solar thermal storage.

Journal: Physical chemistry chemical physics : PCCP
Published: August 04, 2026

Fragment-Based Configuration Interaction: Toward a Unifying Description of Biexcitonic Processes in Molecular Aggregates.

Fragment-Based Configuration Interaction: Toward a Unifying Description of Biexcitonic Processes in Molecular Aggregates.

Journal: Journal of chemical theory and computation
Published: April 21, 2026

Substituent effects on the supramolecular arrangement in bio-inspired chlorin nanotubes.

Substituent effects on the supramolecular arrangement in bio-inspired chlorin nanotubes.

Journal: Physical chemistry chemical physics : PCCP
Published: October 20, 2025

Diffusion Generative Models for Designing Efficient Singlet Fission Dimers.

Diffusion Generative Models for Designing Efficient Singlet Fission Dimers.

Journal: The journal of physical chemistry. A
Published: January 09, 2025

Configuration Interaction in Frontier Molecular Orbital Basis for Screening the Spin-Correlated, Spatially Separated Triplet Pair State 1(T···T) Formation.

Configuration Interaction in Frontier Molecular Orbital Basis for Screening the Spin-Correlated, Spatially Separated Triplet Pair State 1(T···T) Formation.

Journal: Journal of chemical theory and computation
Published: October 08, 2024

Functionality optimization for effective singlet fission coupling screening in the full-dimensional molecular and intermolecular coordinate space.

Functionality optimization for effective singlet fission coupling screening in the full-dimensional molecular and intermolecular coordinate space.

Journal: Physical chemistry chemical physics : PCCP
Published: July 03, 2024

Photocontrolled Reversible Amyloid Fibril Formation of Parathyroid Hormone-Derived Peptides.

Photocontrolled Reversible Amyloid Fibril Formation of Parathyroid Hormone-Derived Peptides.

Journal: Bioconjugate chemistry
Published: June 12, 2024

Impact of isoelectronic substitution on the excited state processes in polycyclic aromatic hydrocarbons: a joint experimental and theoretical study of 4a,8a-azaboranaphthalene.

Impact of isoelectronic substitution on the excited state processes in polycyclic aromatic hydrocarbons: a joint experimental and theoretical study of 4a,8a-azaboranaphthalene.

Journal: Physical chemistry chemical physics : PCCP
Published: February 20, 2024

Steering the multiexciton generation in slip-stacked perylene dye array via exciton coupling.

Steering the multiexciton generation in slip-stacked perylene dye array via exciton coupling.

Journal: Nature communications
Published: May 17, 2022

Energetics and optimal molecular packing for singlet fission in BN-doped perylenes: electronic adiabatic state basis screening.

Energetics and optimal molecular packing for singlet fission in BN-doped perylenes: electronic adiabatic state basis screening.

Journal: Physical chemistry chemical physics : PCCP
Published: July 22, 2021

Tuning phenoxyl-substituted diketopyrrolopyrroles from quinoidal to biradical ground states through (hetero-)aromatic linkers.

Tuning phenoxyl-substituted diketopyrrolopyrroles from quinoidal to biradical ground states through (hetero-)aromatic linkers.

Journal: Chemical science
Published: June 24, 2021

Endohedral Hydrogen Bonding Templates the Formation of a Highly Strained Covalent Organic Cage Compound*.

Endohedral Hydrogen Bonding Templates the Formation of a Highly Strained Covalent Organic Cage Compound*.

Journal: Chemistry (Weinheim an der Bergstrasse, Germany)
Published: December 09, 2020
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Last Updated: 09/26/2026