Computational approaches for organic semiconductors: from chemical and physical understanding to predicting new materials
While a complete understanding of organic semiconductor (OSC) design principles remains
elusive, computational methods─ ranging from techniques based in classical and quantum …
elusive, computational methods─ ranging from techniques based in classical and quantum …
Read between the molecules: computational insights into organic semiconductors
G Gryn'ova, KH Lin, C Corminboeuf - Journal of the American …, 2018 - ACS Publications
The performance and key electronic properties of molecular organic semiconductors are
dictated by the interplay between the chemistry of the molecular core and the intermolecular …
dictated by the interplay between the chemistry of the molecular core and the intermolecular …
Active discovery of organic semiconductors
C Kunkel, JT Margraf, K Chen, H Oberhofer… - Nature …, 2021 - nature.com
The versatility of organic molecules generates a rich design space for organic
semiconductors (OSCs) considered for electronics applications. Offering unparalleled …
semiconductors (OSCs) considered for electronics applications. Offering unparalleled …
A high throughput molecular screening for organic electronics via machine learning: present status and perspective
A Saeki, K Kranthiraja - Japanese Journal of Applied Physics, 2020 - iopscience.iop.org
Organic electronics such as organic field-effect transistors (OFET), organic light-emitting
diodes (OLED), and organic photovoltaics (OPV) have flourished over the last three …
diodes (OLED), and organic photovoltaics (OPV) have flourished over the last three …
Coarse-graining organic semiconductors: the path to multiscale design
NE Jackson - The Journal of Physical Chemistry B, 2020 - ACS Publications
Four decades of molecular theory and computation have helped form the modern
understanding of the physical chemistry of organic semiconductors. Whereas these efforts …
understanding of the physical chemistry of organic semiconductors. Whereas these efforts …
Machine learning of molecular electronic properties in chemical compound space
The combination of modern scientific computing with electronic structure theory can lead to
an unprecedented amount of data amenable to intelligent data analysis for the identification …
an unprecedented amount of data amenable to intelligent data analysis for the identification …
Large-scale computational screening of molecular organic semiconductors using crystal structure prediction
Predictive computational methods have the potential to significantly accelerate the discovery
of new materials with targeted properties by guiding the choice of candidate materials for …
of new materials with targeted properties by guiding the choice of candidate materials for …
Molecular origin of the charge carrier mobility in small molecule organic semiconductors
P Friederich, V Meded, A Poschlad… - Advanced Functional …, 2016 - Wiley Online Library
Small‐molecule organic semiconductors are used in a wide spectrum of applications,
ranging from organic light emitting diodes to organic photovoltaics. However, the low carrier …
ranging from organic light emitting diodes to organic photovoltaics. However, the low carrier …
[HTML][HTML] OCELOT: An infrastructure for data-driven research to discover and design crystalline organic semiconductors
Materials design and discovery are often hampered by the slow pace and materials and
human costs associated with Edisonian trial-and-error screening approaches. Recent …
human costs associated with Edisonian trial-and-error screening approaches. Recent …
Fundamental gaps of condensed-phase organic semiconductors from single-molecule calculations using polarization-consistent optimally tuned screened range …
Range-separated hybrid (RSH) functionals have been shown to overcome the tendency of
traditional density functional theory to underestimate the fundamental orbital gap. More …
traditional density functional theory to underestimate the fundamental orbital gap. More …