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

Nearly 100% Internal Quantum Efficiency in Undoped Electroluminescent Devices Employing Pure Organic Emitters

(2015) Qisheng Zhang et al.   ADVANCED MATERIALS

What Is High-Throughput Virtual Screening? A Perspective from Organic Materials Discovery

(2015) Edward O. Pyzer-Knapp et al.   Annual Review of Materials Research

Benzofurocarbazole and benzothienocarbazole as donors for improved quantum efficiency in blue thermally activated delayed fluorescent devices

(2015) Dong Ryun Lee et al.   CHEMICAL COMMUNICATIONS

Highly Efficient Thermally Activated Delayed Fluorescence Emitters with a Small Singlet–Triplet Energy Gap and Large Oscillator Strength

(2015) Yuta Sagara et al.   CHEMISTRY LETTERS

Simulated evolution of fluorophores for light emitting diodes

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

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

Computational design of molecules for an all-quinone redox flow battery

(2015) Süleyman Er et al.   Chemical Science

Controlled emission colors and singlet–triplet energy gaps of dihydrophenazine-based thermally activated delayed fluorescence emitters

(2015) Jiyoung Lee et al.   Journal of Materials Chemistry C

Approaches for fabricating high efficiency organic light emitting diodes

(2015) Jwo-Huei Jou et al.   Journal of Materials Chemistry C

Combinatorial Design of Copolymer Donor Materials for Bulk Heterojunction Solar Cells

(2014) Yongwoo Shin et al.   ACS Nano

Highly Efficient TADF OLEDs: How the Emitter-Host Interaction Controls Both the Excited State Species and Electrical Properties of the Devices to Achieve Near 100% Triplet Harvesting and High Efficiency

(2014) Vygintas Jankus et al.   ADVANCED FUNCTIONAL MATERIALS

Thermally Activated Delayed Fluorescence Materials Towards the Breakthrough of Organoelectronics

(2014) Ye Tao et al.   ADVANCED MATERIALS

Novel Thermally Activated Delayed Fluorescence Materials-Thioxanthone Derivatives and Their Applications for Highly Efficient OLEDs

(2014) Hui Wang et al.   ADVANCED MATERIALS

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

Advances in molecular quantum chemistry contained in the Q-Chem 4 program package

(2014) Yihan Shao et al.   MOLECULAR PHYSICS

A metal-free organic–inorganic aqueous flow battery

(2014) Brian Huskinson et al.   NATURE

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

Bringing the MMFF force field to the RDKit: implementation and validation

(2014) Paolo Tosco et al.   Journal of Cheminformatics

Triplet Harvesting with 100% Efficiency by Way of Thermally Activated Delayed Fluorescence in Charge Transfer OLED Emitters

(2013) Fernando B. Dias et al.   ADVANCED MATERIALS

Lead candidates for high-performance organic photovoltaics from high-throughput quantum chemistry – the Harvard Clean Energy Project

(2013) Johannes Hachmann et al.   Energy & Environmental Science

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

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

Estimation of the size of drug-like chemical space based on GDB-17 data

(2013) P. G. Polishchuk et al.   JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN

The high-throughput highway to computational materials design

(2013) Stefano Curtarolo et al.   NATURE MATERIALS

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

A search model for topological insulators with high-throughput robustness descriptors

(2012) Kesong Yang et al.   NATURE MATERIALS

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

The Harvard Clean Energy Project: Large-Scale Computational Screening and Design of Organic Photovoltaics on the World Community Grid

(2011) Johannes Hachmann et al.   Journal of Physical Chemistry Letters

Modeling Choices for Virtual Screening Hit Identification

(2011) Charles Bergeron  et al.   Molecular Informatics

Extended-Connectivity Fingerprints

(2010) David Rogers et al.   Journal of Chemical Information and Modeling

Quantum Chemistry on Graphical Processing Units. 3. Analytical Energy Gradients, Geometry Optimization, and First Principles Molecular Dynamics

(2009) Ivan S. Ufimtsev et al.   Journal of Chemical Theory and Computation

Estimation of synthetic accessibility score of drug-like molecules based on molecular complexity and fragment contributions

(2009) Peter Ertl et al.   Journal of Cheminformatics