Heteroatom-based diradical (oid) s
Heteroatom-centered diradical (oid) s have been in the focus of molecular main group
chemistry for nearly 30 years. During this time, the diradical concept has evolved and the …
chemistry for nearly 30 years. During this time, the diradical concept has evolved and the …
Unconventional singlet fission materials
Singlet fission (SF) is a photophysical downconversion pathway, in which a singlet excitation
transforms into two triplet excited states. As such, it constitutes an exciton multiplication …
transforms into two triplet excited states. As such, it constitutes an exciton multiplication …
Do diradicals behave like radicals?
This review sets out to understand the reactivity of diradicals and how that may differ from
monoradicals. In the first part of the review, we delineate the electronic structure of a …
monoradicals. In the first part of the review, we delineate the electronic structure of a …
Molecular insights and concepts to engineer singlet fission energy conversion devices
In this Review, we showcase the fundamental processes of intermolecular and
intramolecular singlet fission (SF). Furthermore we prioritize the information, which is …
intramolecular singlet fission (SF). Furthermore we prioritize the information, which is …
Mixed-reference spin-flip time-dependent density functional theory (MRSF-TDDFT) as a simple yet accurate method for diradicals and diradicaloids
Due to their multiconfigurational nature featuring strong electron correlation, accurate
description of diradicals and diradicaloids is a challenge for quantum chemical methods …
description of diradicals and diradicaloids is a challenge for quantum chemical methods …
Doubly Tuned Exchange–Correlation Functionals for Mixed-Reference Spin-Flip Time-Dependent Density Functional Theory
It is demonstrated that significant accuracy improvements in MRSF-TDDFT can be achieved
by introducing two different exchange–correlation (XC) functionals for the reference Kohn …
by introducing two different exchange–correlation (XC) functionals for the reference Kohn …
Design of the smallest intramolecular singlet fission chromophore with the fastest singlet fission
We designed an intramolecular singlet fission (iSF) chromophore, pyrazino [2, 3-g]
quinoxaline-1, 4, 6, 9-tetraoxide. Appropriate substitutions into anthracene enhance the …
quinoxaline-1, 4, 6, 9-tetraoxide. Appropriate substitutions into anthracene enhance the …
Optimization of three state conical intersections by adaptive penalty function algorithm in connection with the mixed-reference spin-flip time-dependent density …
A new adaptive algorithm for penalty function optimization for minimum-energy three-states
conical intersections (ME3CI) is suggested. The new algorithm differs from the original …
conical intersections (ME3CI) is suggested. The new algorithm differs from the original …
Accurate spin–orbit coupling by relativistic mixed-reference spin-flip-tddft
Relativistic mixed-reference spin-flip (MRSF)-TDDFT is developed considering the spin–
orbit coupling (SOC) within the mean-field approximation. The resulting SOC-MRSF faithfully …
orbit coupling (SOC) within the mean-field approximation. The resulting SOC-MRSF faithfully …
Triplet separation after the fastest intramolecular singlet fission in the smallest chromophore
Singlet fission is of key importance in harvesting solar energy in solar cells, as it generates a
pair of triplet excitons on the incidence of a photon. This phenomenon is not yet widely …
pair of triplet excitons on the incidence of a photon. This phenomenon is not yet widely …