Dynamic nature of excited states of donor–acceptor TADF materials for OLEDs: how theory can reveal structure–property relationships

The Importance of Vibronic Coupling for Efficient Reverse Intersystem Crossing in Thermally Activated Delayed Fluorescence Molecules

(2016) Jamie Gibson et al.   CHEMPHYSCHEM

Design of efficient molecular organic light-emitting diodes by a high-throughput virtual screening and experimental approach

(2016) Rafael Gómez-Bombarelli et al.   NATURE MATERIALS

Rational Design of TADF Polymers Using a Donor-Acceptor Monomer with Enhanced TADF Efficiency Induced by the Energy Alignment of Charge Transfer and Local Triplet Excited States

(2016) Roberto S. Nobuyasu et al.   Advanced Optical Materials

Engineering the singlet–triplet energy splitting in a TADF molecule

(2016) Paloma L. Santos et al.   Journal of Materials Chemistry C

Stable Blue Thermally Activated Delayed Fluorescent Organic Light-Emitting Diodes with Three Times Longer Lifetime than Phosphorescent Organic Light-Emitting Diodes

(2015) Mounggon Kim et al.   ADVANCED MATERIALS

Simulated evolution of fluorophores for light emitting diodes

(2015) Yinan Shu et al.   JOURNAL OF CHEMICAL PHYSICS

Cost-Effective Force Field Tailored for Solid-Phase Simulations of OLED Materials

(2015) M. Moral et al.   Journal of Chemical Theory and Computation

Reliable Prediction with Tuned Range-Separated Functionals of the Singlet–Triplet Gap in Organic Emitters for Thermally Activated Delayed Fluorescence

(2015) Haitao Sun et al.   Journal of Chemical Theory and Computation

Mechanism of Intersystem Crossing of Thermally Activated Delayed Fluorescence Molecules

(2015) Toshinari Ogiwara et al.   JOURNAL OF PHYSICAL CHEMISTRY A

On Predicting the Excited-State Properties of Thermally Activated Delayed Fluorescence Emitters

(2015) Thomas J. Penfold   Journal of Physical Chemistry C

Effect of Atom Substitution in Chalcogenodiazole-Containing Thermally Activated Delayed Fluorescence Emitters on Radiationless Transition

(2015) Hiroyuki Tanaka et al.   Journal of Physical Chemistry C

Strategy for Designing Electron Donors for Thermally Activated Delayed Fluorescence Emitters

(2015) Katsuyuki Shizu et al.   Journal of Physical Chemistry C

Understanding the Control of Singlet-Triplet Splitting for Organic Exciton Manipulating: A Combined Theoretical and Experimental Approach

(2015) Ting Chen et al.   Scientific Reports

A Non-Doped Phosphorescent Organic Light-Emitting Device with Above 31% External Quantum Efficiency

(2014) Qi Wang et al.   ADVANCED MATERIALS

Thermally Activated Delayed Fluorescence Materials Towards the Breakthrough of Organoelectronics

(2014) Ye Tao et al.   ADVANCED MATERIALS

Low-Driving-Voltage Blue Phosphorescent Organic Light-Emitting Devices with External Quantum Efficiency of 30%

(2014) Kazuo Udagawa et al.   ADVANCED MATERIALS

Toward a Quantitative Assessment of Electronic Transitions’ Charge-Transfer Character

(2014) Thibaud Etienne et al.   Journal of Chemical Theory and Computation

New Insight into the Topology of Excited States through Detachment/Attachment Density Matrices-Based Centroids of Charge

(2014) Thibaud Etienne et al.   Journal of Chemical Theory and Computation

Theoretical Rationalization of the Singlet–Triplet Gap in OLEDs Materials: Impact of Charge-Transfer Character

(2014) M. Moral et al.   Journal of Chemical Theory and Computation

Highly Efficient New Hole Injection Materials for Organic Light Emitting Diodes Base on Phenothiazine Derivatives

(2014) Beomjin Kim et al.   JOURNAL OF NANOSCIENCE AND NANOTECHNOLOGY

Dual Intramolecular Charge-Transfer Fluorescence Derived from a Phenothiazine-Triphenyltriazine Derivative

(2014) Hiroyuki Tanaka et al.   Journal of Physical Chemistry C

Highly efficient blue electroluminescence based on thermally activated delayed fluorescence

(2014) Shuzo Hirata et al.   NATURE MATERIALS

Efficient blue organic light-emitting diodes employing thermally activated delayed fluorescence

(2014) Qisheng Zhang et al.   Nature Photonics

Twisted Intramolecular Charge Transfer State for Long-Wavelength Thermally Activated Delayed Fluorescence

(2013) Hiroyuki Tanaka et al.   CHEMISTRY OF MATERIALS

Computational Prediction for Singlet- and Triplet-Transition Energies of Charge-Transfer Compounds

(2013) Shuping Huang et al.   Journal of Chemical Theory and Computation

On the Metric of Charge Transfer Molecular Excitations: A Simple Chemical Descriptor

(2013) Ciro A. Guido et al.   Journal of Chemical Theory and Computation

Optical Properties and Aggregation of Phenothiazine-Based Dye-Sensitizers for Solar Cells Applications: A Combined Experimental and Computational Investigation

(2013) Saurabh Agrawal et al.   Journal of Physical Chemistry C

On the triplet instability in TDDFT

(2013) Michael J.G. Peach et al.   MOLECULAR PHYSICS

Enhanced electroluminescence based on thermally activated delayed fluorescence from a carbazole–triazine derivative

(2013) Tomas Serevičius et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Organic Luminescent Molecule with Energetically Equivalent Singlet and Triplet Excited States for Organic Light-Emitting Diodes

(2013) Keigo Sato et al.   PHYSICAL REVIEW LETTERS

Oxadiazole- and triazole-based highly-efficient thermally activated delayed fluorescence emitters for organic light-emitting diodes

(2013) Jiyoung Lee et al.   Journal of Materials Chemistry C

Electroluminescence based on thermally activated delayed fluorescence generated by a spirobifluorene donor–acceptor structure

(2012) Tetsuya Nakagawa et al.   CHEMICAL COMMUNICATIONS

Overcoming Low Orbital Overlap and Triplet Instability Problems in TDDFT

(2012) Michael J. G. Peach et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Design of Efficient Thermally Activated Delayed Fluorescence Materials for Pure Blue Organic Light Emitting Diodes

(2012) Qisheng Zhang et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Phenothiazine Semiconducting Polymer for Light-Emitting Diodes

(2012) Sussana A. Elkassih et al.   MACROMOLECULAR CHEMISTRY AND PHYSICS

Conjugated Polymers of Rylene Diimide and Phenothiazine for n-Channel Organic Field-Effect Transistors

(2012) Weiyi Zhou et al.   MACROMOLECULES

Highly efficient organic light-emitting diodes from delayed fluorescence

(2012) Hiroki Uoyama et al.   NATURE

Organic light-emitting diodes employing efficient reverse intersystem crossing for triplet-to-singlet state conversion

(2012) Kenichi Goushi et al.   Nature Photonics

Computational design of low singlet–triplet gap all-organic molecules for OLED application

(2012) Begoña Milián-Medina et al.   ORGANIC ELECTRONICS

Efficient up-conversion of triplet excitons into a singlet state and its application for organic light emitting diodes

(2011) Ayataka Endo et al.   APPLIED PHYSICS LETTERS

The triplet state of organo-transition metal compounds. Triplet harvesting and singlet harvesting for efficient OLEDs

(2011) Hartmut Yersin et al.   COORDINATION CHEMISTRY REVIEWS

Communication: Orbital instabilities and triplet states from time-dependent density functional theory and long-range corrected functionals

(2011) John S. Sears et al.   JOURNAL OF CHEMICAL PHYSICS

Influence of Triplet Instabilities in TDDFT

(2011) Michael J. G. Peach et al.   Journal of Chemical Theory and Computation

Effect of the damping function in dispersion corrected density functional theory

(2011) Stefan Grimme et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Synthesis and characterization of fluorene-based oligomers and polymers incorporating N-arylphenothiazine-S,S-dioxide units

(2011) Kiran T. Kamtekar et al.   JOURNAL OF POLYMER SCIENCE PART A-POLYMER CHEMISTRY

Continuous surface charge polarizable continuum models of solvation. I. General formalism

(2010) Giovanni Scalmani et al.   JOURNAL OF CHEMICAL PHYSICS

A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu

(2010) Stefan Grimme et al.   JOURNAL OF CHEMICAL PHYSICS

Thermally Activated Delayed Fluorescence from Sn4+-Porphyrin Complexes and Their Application to Organic Light Emitting Diodes - A Novel Mechanism for Electroluminescence

(2009) Ayataka Endo et al.   ADVANCED MATERIALS

Triplet states in organic semiconductors

(2009) A. Köhler et al.   MATERIALS SCIENCE & ENGINEERING R-REPORTS

Exciton-Plasmon States in Nanoscale Materials: Breakdown of the Tamm−Dancoff Approximation

(2009) Myrta Grüning et al.   NANO LETTERS

Excitation energies in density functional theory: An evaluation and a diagnostic test

(2008) Michael J. G. Peach et al.   JOURNAL OF CHEMICAL PHYSICS

Revisiting the relationship between the bond length alternation and the first hyperpolarizability with range-separated hybrid functionals

(2007) Denis Jacquemin et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY