Papers citing High-throughput virtual screening for organic electronics: a comparative study of alternative strategies
Reorganization energies of flexible organic molecules as a challenging target for machine learning enhanced virtual screening
Digital Discovery · 2022
Ke Chen, Christian Künkel, Karsten Reuter, Johannes T. Margraf
Read original paper ↗ ·The Problem of Scientific Regret in AI-Driven Materials Selection
Journal of Artificial Intelligence for Materials Science · 2022
Hiroshi Tanaka, Yuki Sato, Kenji Mori, Rina Okabe, Takashi Ito
Read original paper ↗ ·Organic materials repurposing, a data set for theoretical predictions of new applications for existing compounds
Scientific Data · 2022
Ömer H. Omar, Tahereh Nematiaram, Alessandro Troisi, Daniele Padula
Read original paper ↗ ·Feasibility of p-Doped Molecular Crystals as Transparent Conductive Electrodes via Virtual Screening
Chemistry of Materials · 2022
Tahereh Nematiaram, Alessandro Troisi
Read original paper ↗ ·Recent progress in generative adversarial networks applied to inversely designing inorganic materials: A brief review
Computational Materials Science · 2022
Rahma Jabbar, Rahma Jabbar, Rateb Jabbar, Rateb Jabbar, S. Kamoun
Read original paper ↗ ·Roles and opportunities for machine learning in organic molecular crystal structure prediction and its applications
MRS Bulletin · 2022
Rebecca J. Clements, Joshua Dickman, Jay Johal, Jennie Martin, Joseph Glover, Graeme Matthew Day
Read original paper ↗ ·Strategies for Enhancing the Dielectric Constant of Organic Materials
The Journal of Physical Chemistry C · 2022
Selim Sami, Riccardo Alessandri, Jeff Bastian Wongso Wijaya, Fabian Grünewald, Alex H. de Vries, Siewert J. Marrink, Ria Broer, Remco W. A. Havenith
Read original paper ↗ ·Deep transfer learning for predicting frontier orbital energies of organic materials using small data and its application to porphyrin photocatalysts
Physical Chemistry Chemical Physics · 2023
An Su, Xin Zhang, Chengwei Zhang, Debo Ding, Yun‐Fang Yang, Keke Wang, Yuanbin She
Read original paper ↗ ·Design and screening of B–N functionalized non-fullerene acceptors for organic solar cells via multiscale computation
Materials Advances · 2023
Rudranarayan Khatua, Anirban Mondal
Read original paper ↗ ·Generative organic electronic molecular design informed by quantum chemistry
Chemical Science · 2023
Cheng-Han Li, Daniel P. Tabor
Read original paper ↗ ·Towards a comprehensive data infrastructure for redox-active organic molecules targeting non-aqueous redox flow batteries
Digital Discovery · 2023
Rebekah Duke, Vinayak Bhat, Parker Sornberger, Susan A. Odom, Chad M. Risko
Read original paper ↗ ·Accurate Ionization Potentials, Electron Affinities, and Band Gaps from the ωLH22t Range-Separated Local Hybrid Functional: No Tuning Required
Journal of Chemical Theory and Computation · 2023
Susanne Fürst, Martin Kaupp
Read original paper ↗ ·Identification of New Inverted Singlet-Triplet Cores by High--Throughput Virtual Screening
ChemRxiv · 2023
Ömer H. Omar, Xiaoyiu Xie, Alessandro Troisi, Daniele Padula
Read original paper ↗ ·Identification of New Inverted Singlet-Triplet Cores by High--Throughput Virtual Screening
ChemRxiv · 2023
Ömer H. Omar, Xiaoyiu Xie, Alessandro Troisi, Daniele Padula
Read original paper ↗ ·Generative Organic Electronic Molecular Design via Reinforcement Learning Integration with Quantum Chemistry: Tuning Singlet and Triplet Energy Energy Levels
ChemRxiv · 2023
Cheng-Han Li, Daniel P. Tabor
Read original paper ↗ ·Generative Organic Electronic Molecular Design via Reinforcement Learning Integration with Quantum Chemistry: Tuning Singlet and Triplet Energy Levels
ChemRxiv · 2023
Cheng-Han Li, Daniel P. Tabor
Read original paper ↗ ·Reverse Designing the Wavelength-Specific Thermally Activation Delayed Fluorescent Molecules Using a Genetic Algorithm Coupled with Cheap QM Methods
The Journal of Physical Chemistry A · 2023
Xubin Wang, Shiqi Wang, Jingwen Wang, Shiwei Yin
Read original paper ↗ ·Identification of Unknown Inverted Singlet–Triplet Cores by High-Throughput Virtual Screening
Journal of the American Chemical Society · 2023
Ömer H. Omar, Xiaoyu Xie, Alessandro Troisi, Daniele Padula
Read original paper ↗ ·From Concept to Synthesis: Developing Heat-Resistant High Explosives through Automated High-Throughput Virtual Screening
The Journal of Physical Chemistry C · 2023
Zujia Lu, Yong Hu, Wen‐Shuai Dong, Wenli Cao, Tingwei Wang, Jianguo Zhang, Qiyao Yu
Read original paper ↗ ·Virtual Screening and Binding Analysis of Potential CD58 Inhibitors in Colorectal Cancer (CRC)
Molecules · 2023
Rong Guo, Jiangnan Yu, Guo Zhikun
Read original paper ↗ ·Guided diffusion for inverse molecular design
Nature Computational Science · 2023
Tomer Weiss, Eduardo Mayo Yanes, Sabyasachi Chakraborty, Luca Cosmo, Alex M. Bronstein, Renana Gershoni‐Poranne
Read original paper ↗ ·Accelerated Organic Crystal Structure Prediction with Genetic Algorithms and Machine Learning
Journal of Chemical Theory and Computation · 2023
Amit Kadan, Kevin Ryczko, Andrew Wildman, Rodrigo Wang, Adrián E. Roitberg, Takeshi Yamazaki
Read original paper ↗ ·Ground‐State Orbital Descriptors for Accelerated Development of Organic Room‐Temperature Phosphorescent Materials
Angewandte Chemie International Edition · 2023
Yufeng Mao, Xiaokang Yao, Ze Yu, Zhongfu An, Huili Ma
Read original paper ↗ ·Ground‐State Orbital Descriptors for Accelerated Development of Organic Room‐Temperature Phosphorescent Materials
Angewandte Chemie · 2023
Yufeng Mao, Xiaokang Yao, Ze Yu, Zhongfu An, Huili Ma
Read original paper ↗ ·Uncertainty-Aware Surrogate Modeling of High-Throughput DFT Data for Rapid Materials Screening
Journal of Artificial Intelligence for Materials Science · 2024
Daniel Fischer, Laura Meier, Thomas Braun
Read original paper ↗ ·Perspectives on Development of Optoelectronic Materials in Artificial Intelligence Age
Chemistry - An Asian Journal · 2024
Ting Yuan, Xianzhi Song, Yuxin Shi, Shuyan Wei, Yuyi Han, Linjuan Yang, Yang Zhang, Xiaohong Li, Yunchao Li, Lin Shen, Louzhen Fan
Read original paper ↗ ·Precise Regulation on the Bond Dissociation Energy of Exocyclic C–N Bonds in Various N-Heterocycle Electron Donors via Machine Learning
The Journal of Physical Chemistry Letters · 2024
Qingyu Meng, Rui Wang, Haoyun Shao, Yilei Wang, Xue-Liang Wen, Cheng-Yu Yao, Juan Qiao
Read original paper ↗ ·From Chemical Drawing to Electronic Properties of Semiconducting Polymers in Bulk: A Tool for Chemical Discovery
Journal of Chemical Theory and Computation · 2024
Colm Burke, Hesam Makki, Alessandro Troisi
Read original paper ↗ ·Nonadiabatic Simulation of Exciton Dynamics in Organic Semiconductors Using Neural Network-Based Frenkel Hamiltonian and Gradients
Journal of Chemical Theory and Computation · 2024
Farhad Ghalami, Philipp M. Dohmen, Mila Krämer, Marcus Elstner, Weiwei Xie
Read original paper ↗ ·Rapid Estimation of fwhm for OLED Emission Spectra Using Bond-Length and Bond-Order Alterations
Journal of Chemical Theory and Computation · 2024
Xubin Wang, Changwei Wang, Shiwei Yin
Read original paper ↗ ·A semi-automated quantum-mechanical workflow for the generation of molecular monolayers and aggregates
The Journal of Chemical Physics · 2024
Julia T. Kohn, Stefan Grimme, Andreas Hansen
Read original paper ↗ ·Rapid Prototyping for Accelerated Establishment of Film Processing‐Performance Relationships in Silicon Phthalocyanine OFETs
Advanced Electronic Materials · 2024
Rosemary R. Cranston, Jacob P. Mauthe, Tonghui Wang, Gaurab J. Thapa, Aram Amassian, Benoit Hugo Lessard
Read original paper ↗ ·A high throughput virtual screening approach for identifying new thermally activated delayed fluorescence-based emitters
Journal of Materials Chemistry C · 2025
Kritam Thapa, Jennifer Jones, Laura E. Ratcliff
Read original paper ↗ ·Accelerating the discovery of high-mobility molecular semiconductors: a machine learning approach
Chemical Communications · 2025
Tahereh Nematiaram, Zenon Lamprou, Yashar Moshfeghi
Read original paper ↗ ·Introduction to Predicting Properties of Organic Materials
Challenges and advances in computational chemistry and physics · 2025
Didier Mathieu
Read original paper ↗ ·Inverting singlet–triplet gaps by design
Journal of Materials Chemistry C · 2025
Lucas Rivera Blair, Tahereh Nematiaram
Read original paper ↗ ·Predicting the excited-state properties of crystalline organic semiconductors using GW+BSE and machine learning
Digital Discovery · 2025
Siyu Gao, Yiqun Luo, Xingyu Liu, Noa Marom
Read original paper ↗ ·Screening the Bioactivity of the P450 Enzyme by Spiking Neural Networks
Lecture notes in computer science · 2025
Mauro Nascimben, Lia Rimondini
Read original paper ↗ ·Development of Organic Semiconductor Materials for Organic Solar Cells via the Integration of Computational Quantum Chemistry and AI-Powered Machine Learning
ACS Applied Energy Materials · 2025
Shafidah Shafian, Fitri Norizatie Mohd Salehin, Sojeong Lee, Azlan B. Ismail, Shuhaida Mohamed Shuhidan, Lin Xie, Kyungkon Kim
Read original paper ↗ ·Theoretical and experimental photovoltaic behaviors of an s-tetrazine based D-A copolymer
Polymer · 2025
Sandra M. Cassemiro, Cristiano Zanlorenzi, Denis A. Turchetti, Francineide Lopes de Araújo, Roberto Mendonça Faria, Alexandre Marletta, Leni Akcelrud
Read original paper ↗ ·Finite element analysis, machine learning, and digital twins for soft robots: state-of-arts and perspectives
Smart Materials and Structures · 2025
Liuchao Jin, Xiaoya Zhai, Wenbo Xue, Kang Zhang, Jingchao Jiang, Mahdi Bodaghi, Wei‐Hsin Liao
Read original paper ↗ ·A Review of Machine Learning in Organic Solar Cells
Processes · 2025
Darya Rasul Ahmed, Fahmi F. Muhammadsharif
Read original paper ↗ ·A general protocol for phosphorescent platinum(II) complexes: generation, high throughput virtual screening and highly accurate predictions
Materials Futures · 2025
Shuai Wang, ChiYung Yam, Lihong Hu, Faan‐Fung Hung, Shuguang Chen, Chi‐Ming Che, GuanHua Chen
Read original paper ↗ ·Electron-phonon coupling and mobility modeling in organic semiconductors: Method and application to two tetracene polymorphs
Physical Review Materials · 2025
Patrizio Graziosi, Raffaele Guido Della Valle, Tommaso Salzillo, Simone D’Agostino, Martina Zangari, Elisabetta Canè, Matteo Masino, Elisabetta Venuti
Read original paper ↗ ·Role of artificial intelligence in the design and discovery of next-generation battery electrolytes
Chemical Physics Reviews · 2025
Manikantan R. Nair, Tribeni Roy
Read original paper ↗ ·Advances in the Design and Discovery of Organic Semiconductors Aided by Machine Learning
Annual Review of Materials Research · 2025
Moses Ogbaje, Vinayak Bhat, Chad M. Risko
Read original paper ↗ ·Simple Linear Regression Models for Prediction of Ionization Energies, Electron Affinities, and Fundamental Gaps of Atoms and Molecules
Journal of Chemical Theory and Computation · 2025
Rebecca K. Carlson
Read original paper ↗ ·El Agente: An autonomous agent for quantum chemistry
Matter · 2025
Yushi Zou, Austin Cheng, Abdulrahman Aldossary, Jiaru Bai, Shi Xuan Leong, Jorge A. Campos-Gonzalez-Angulo, Changhyeok Choi, Cher Tian Ser, Gary Tom, Andrew Wang, Zijian Zhang, Ilya Yakavets, Hao Han, Chris Crebolder, Varinia Bernales, Alán Aspuru‐Guzik
Read original paper ↗ ·Machine learning-driven design and optimization of electronic packaging: applications and future developments
Journal of Materials Informatics · 2025
Xiangyu Chen, Sirui He, Kyung‐Wook Paik, Yew Hoong Wong, Shuye Zhang
Read original paper ↗ ·Predictive Approaches for 3D ‐Printing: Methods and Approaches for Polymeric Materials
Wiley Interdisciplinary Reviews Computational Molecular Science · 2025
Isabel Cooley, W.J. Wang, Vladimir A. Kozyrev, Ricky D. Wildman, Blair F. Johnston, Anna K. Croft
Read original paper ↗ ·