Large Inverted Singlet–Triplet Energy Gaps Are Not Always Favorable for Triplet Harvesting: Vibronic Coupling Drives the (Reverse) Intersystem Crossing in Heptazine Derivatives

Negative Singlet–Triplet Excitation Energy Gap in Triangle-Shaped Molecular Emitters for Efficient Triplet Harvesting

(2021) J. Sanz-Rodrigo et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Understanding and Controlling Intersystem Crossing in Molecules

(2021) Christel M. Marian   Annual Review of Physical Chemistry

Internal conversion of singlet and triplet states employing numerical DFT/MRCI derivative couplings: Implementation, tests, and application to xanthone

(2021) Mario Bracker et al.   JOURNAL OF CHEMICAL PHYSICS

Are Heptazine-Based Organic Light-Emitting Diode Chromophores Thermally Activated Delayed Fluorescence or Inverted Singlet–Triplet Systems?

(2021) Andrzej L. Sobolewski et al.   Journal of Physical Chemistry Letters

Heptazine-Based π-Conjugated Materials for Light-Emitting

(2021) Jie Li et al.   Frontiers in Chemistry

Concentration quenching resistant donor-acceptor molecular structure for high efficiency and long lifetime thermally activated delayed fluorescent organic light-emitting diodes via suppressed non-radiative channel

(2020) Ji Han Kim et al.   CHEMICAL ENGINEERING JOURNAL

Singlet–Triplet Inversion in Heptazine and in Polymeric Carbon Nitrides

(2019) Johannes Ehrmaier et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Inverted Singlet–Triplet Gaps and Their Relevance to Thermally Activated Delayed Fluorescence

(2019) Piotr de Silva   Journal of Physical Chemistry Letters

Spin-Vibronic Mechanism for Intersystem Crossing

(2018) Thomas J. Penfold et al.   CHEMICAL REVIEWS

Hydrogen-bond mediated columnar liquid crystalline assemblies of C3-symmetric heptazine derivatives at ambient temperature

(2018) Indu Bala et al.   Soft Matter

Exciton energy transfer in organic light emitting diodes with thermally activated delayed fluorescence dopants

(2018) Igor Lyskov et al.   Journal of Materials Chemistry C

The DFT/MRCI method

(2018) Christel M. Marian et al.   Wiley Interdisciplinary Reviews-Computational Molecular Science

Redesign of the DFT/MRCI Hamiltonian

(2016) Igor Lyskov et al.   JOURNAL OF CHEMICAL PHYSICS

Temperature Dependence of Radiative and Nonradiative Rates from Time-Dependent Correlation Function Methods

(2016) Shiladitya Banerjee et al.   Journal of Chemical Theory and Computation

Towards an understanding of the singlet–triplet splittings in conjugated hydrocarbons: azulene investigated by anion photoelectron spectroscopy and theoretical calculations

(2015) Stefan Vosskötter et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Thermally activated delayed fluorescence from 3nπ* to 1nπ* up-conversion and its application to organic light-emitting diodes

(2014) Jie Li et al.   APPLIED PHYSICS LETTERS

Highly efficient exciplex organic light-emitting diodes incorporating a heptazine derivative as an electron acceptor

(2014) Jie Li et al.   CHEMICAL COMMUNICATIONS

Time-dependent approach to spin-vibronic coupling: Implementation and assessment

(2014) Mihajlo Etinski et al.   JOURNAL OF CHEMICAL PHYSICS

Frequency and Zero-Point Vibrational Energy Scale Factors for Double-Hybrid Density Functionals (and Other Selected Methods): Can Anharmonic Force Fields Be Avoided?

(2014) Manoj K. Kesharwani et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Thermal and solvent effects on the triplet formation in cinnoline

(2014) Mihajlo Etinski et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Highly Efficient Organic Light-Emitting Diode Based on a Hidden Thermally Activated Delayed Fluorescence Channel in a Heptazine Derivative

(2013) Jie Li et al.   ADVANCED MATERIALS

Time-dependent approaches for the calculation of intersystem crossing rates

(2011) Mihajlo Etinski et al.   JOURNAL OF CHEMICAL PHYSICS

Theory of Excited State Decays and Optical Spectra: Application to Polyatomic Molecules

(2010) Yingli Niu et al.   JOURNAL OF PHYSICAL CHEMISTRY A