High-throughput virtual screening for organic electronics: a comparative study of alternative strategies
We present a review of the field of high-throughput virtual screening for organic electronics
materials focusing on the sequence of methodological choices that determine each virtual …
materials focusing on the sequence of methodological choices that determine each virtual …
Active discovery of organic semiconductors
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 …
[HTML][HTML] Quantum chemical package Jaguar: A survey of recent developments and unique features
This paper is dedicated to the quantum chemical package Jaguar, which is commercial
software developed and distributed by Schrödinger, Inc. We discuss Jaguar's scientific …
software developed and distributed by Schrödinger, Inc. We discuss Jaguar's scientific …
Design of organic electronic materials with a goal-directed generative model powered by deep neural networks and high-throughput molecular simulations
In recent years, generative machine learning approaches have attracted significant attention
as an enabling approach for designing novel molecular materials with minimal design bias …
as an enabling approach for designing novel molecular materials with minimal design bias …
Electronic, redox, and optical property prediction of organic π-conjugated molecules through a hierarchy of machine learning approaches
Accelerating the development of π-conjugated molecules for applications such as energy
generation and storage, catalysis, sensing, pharmaceuticals, and (semi) conducting …
generation and storage, catalysis, sensing, pharmaceuticals, and (semi) conducting …
Machine-learning guided quantum chemical and molecular dynamics calculations to design novel hole-conducting organic materials
Materials exhibiting higher mobilities than conventional organic semiconducting materials
such as fullerenes and fused thiophenes are in high demand for applications such as …
such as fullerenes and fused thiophenes are in high demand for applications such as …
Design of molecules with low hole and electron reorganization energy using DFT calculations and Bayesian optimization
T Ando, N Shimizu, N Yamamoto… - The Journal of …, 2022 - ACS Publications
Materials exhibiting higher mobility than conventional organic semiconducting materials,
such as fullerenes and fused thiophenes, are in high demand for applications in printed …
such as fullerenes and fused thiophenes, are in high demand for applications in printed …
De Novo Design of Molecules with Low Hole Reorganization Energy Based on a Quarter-Million Molecule DFT Screen
G Marques, K Leswing, T Robertson… - The Journal of …, 2021 - ACS Publications
Materials exhibiting higher mobilities than conventional organic semiconducting materials
such as fullerenes and fused thiophenes are in high demand for applications in printed …
such as fullerenes and fused thiophenes are in high demand for applications in printed …
Exploration and development of molecule-based printed electronics materials: an integrated approach using experimental, computational, and data sciences
The challenge in develo** molecule-based electronic materials lies in the uncontrollable
or unpredictable nature of their crystal structures, which are crucial for determining both …
or unpredictable nature of their crystal structures, which are crucial for determining both …
De Novo Design of Molecules with Low Hole Reorganization Energy Based on a Quarter-Million Molecule DFT Screen: Part 2
Organic semiconductors have many desirable properties including improved manufacturing
and flexible mechanical properties. Due to the vastness of chemical space, it is essential to …
and flexible mechanical properties. Due to the vastness of chemical space, it is essential to …