Non-adiabatic excited-state molecular dynamics: Theory and applications for modeling photophysics in extended molecular materials

TR Nelson, AJ White, JA Bjorgaard, AE Sifain… - Chemical …, 2020 - ACS Publications
Optically active molecular materials, such as organic conjugated polymers and biological
systems, are characterized by strong coupling between electronic and vibrational degrees of …

Pentacene dimers as a critical tool for the investigation of intramolecular singlet fission

C Hetzer, DM Guldi… - Chemistry–A European …, 2018 - Wiley Online Library
Singlet fission (SF) involves the spontaneous splitting of a photoexcited singlet state into a
pair of triplets, and it holds great promise toward the realization of more efficient solar cells …

Linker-dependent singlet fission in tetracene dimers

NV Korovina, J Joy, X Feng… - Journal of the …, 2018 - ACS Publications
Separation of triplet excitons produced by singlet fission is crucial for efficient application of
singlet fission materials. While earlier works explored the first step of singlet fission, the …

Lessons from intramolecular singlet fission with covalently bound chromophores

NV Korovina, NF Pompetti, JC Johnson - The Journal of chemical …, 2020 - pubs.aip.org
Molecular dimers, oligomers, and polymers are versatile components in photophysical and
optoelectronic architectures that could impact a variety of applications. We present a …

Conformational Planarization versus Singlet Fission: Distinct Excited‐State Dynamics of Cyclooctatetraene‐Fused Acene Dimers

T Yamakado, S Takahashi, K Watanabe… - Angewandte Chemie …, 2018 - Wiley Online Library
A set of flap** acene dimers fused with an 8π cyclooctatetraene (COT) ring showed
distinct excited‐state dynamics in solution. While the anthracene dimer showed a fast V …

Striking the right balance of intermolecular coupling for high-efficiency singlet fission

RD Pensack, AJ Tilley, C Grieco, GE Purdum… - Chemical …, 2018 - pubs.rsc.org
Singlet fission is a process that splits collective excitations, or excitons, into two with unity
efficiency. This exciton splitting process, unique to molecular photophysics, has the potential …

Inverse design of tetracene polymorphs with enhanced singlet fission performance by property-based genetic algorithm optimization

R Tom, S Gao, Y Yang, K Zhao, I Bier… - Chemistry of …, 2023 - ACS Publications
The efficiency of solar cells may be improved by using singlet fission (SF), in which one
singlet exciton splits into two triplet excitons. SF occurs in molecular crystals. A molecule …

Multiexciton quintet state populations in a rigid pyrene-bridged parallel tetracene dimer

LC Lin, T Smith, Q Ai, BK Rugg, C Risko… - Chemical …, 2023 - pubs.rsc.org
The multiexciton quintet state, 5TT, generated as a singlet fission intermediate in pairs of
molecular chromophores, is a promising candidate as a qubit or qudit in future quantum …

Using structurally well-defined norbornyl-bridged acene dimers to map a mechanistic landscape for correlated triplet formation in singlet fission

AT Gilligan, EG Miller, T Sammakia… - Journal of the …, 2019 - ACS Publications
Structurally well-defined TIPS-acetylene substituted tetracene (TIPS-BT1′) and pentacene
(TIPS-BP1′) dimers utilizing a [2.2. 1] bicyclic norbornyl bridge have been studied …

Direct observation of correlated triplet pair dynamics during singlet fission using ultrafast mid-IR spectroscopy

C Grieco, ER Kennehan, H Kim… - The Journal of …, 2018 - ACS Publications
Singlet fission is an exciton multiplication mechanism in organic materials whereby high
energy singlet excitons can be converted into two triplet excitons with near unity quantum …