Quantum Chemistry–Machine Learning Approach for Predicting Properties of Lewis Acid–Lewis Base Adducts

Automation of Active Space Selection for Multireference Methods via Machine Learning on Chemical Bond Dissociation

(2020) WooSeok Jeong et al.   Journal of Chemical Theory and Computation

A Critical Review of Machine Learning of Energy Materials

(2020) Chi Chen et al.   Advanced Energy Materials

Lewis acids and bases as molecular dopants for organic semiconductors

(2020) Colin R. Bridges et al.   JOURNAL OF PHYSICAL ORGANIC CHEMISTRY

Machine learning for accelerating the discovery of high-performance donor/acceptor pairs in non-fullerene organic solar cells

(2020) Yao Wu et al.   npj Computational Materials

Effect of Increasing the Descriptor Set on Machine Learning Prediction of Small Molecule-Based Organic Solar Cells

(2020) Zhi-Wen Zhao et al.   CHEMISTRY OF MATERIALS

Density Functional Study of Methane Activation by Frustrated Lewis Pairs with Group 13 Trihalides and Group 15 Pentahalides and a Machine Learning Analysis of Their Barrier Heights

(2020) Ignacio Migliaro et al.   Journal of Chemical Information and Modeling

Cautionary Guidelines for Machine Learning Studies with Combinatorial Datasets

(2020) Andrew F. Zahrt et al.   ACS Combinatorial Science

The Path to 20% Power Conversion Efficiencies in Nonfullerene Acceptor Organic Solar Cells

(2020) Akchheta Karki et al.   Advanced Energy Materials

Recent Progress and Challenges toward Highly Stable Nonfullerene Acceptor‐Based Organic Solar Cells

(2020) Yiwen Wang et al.   Advanced Energy Materials

Accelerating materials science with high-throughput computations and machine learning

(2019) Shyue Ping Ong   COMPUTATIONAL MATERIALS SCIENCE

Prediction of Intramolecular Reorganization Energy Using Machine Learning

(2019) Sule Atahan-Evrenk et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Insights from Machine Learning Techniques for Predicting the Efficiency of Fullerene Derivatives‐Based Ternary Organic Solar Cells at Ternary Blend Design

(2019) Min‐Husan Lee   Advanced Energy Materials

Machine Learning for Predicting Electron Transfer Coupling

(2019) Chun-I Wang et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Tuning Optical Properties of Conjugated Molecules by Lewis Acids: Insights from Electronic Structure Modeling

(2019) Hung Phan et al.   Journal of Physical Chemistry Letters

Towards understanding the doping mechanism of organic semiconductors by Lewis acids

(2019) Brett Yurash et al.   NATURE MATERIALS

Machine Learning for Understanding the Relationship between the Charge Transport Mobility and Electronic Energy Levels for n‐Type Organic Field‐Effect Transistors

(2019) Min‐Hsuan Lee   Advanced Electronic Materials

Recent advances and applications of machine learning in solid-state materials science

(2019) Jonathan Schmidt et al.   npj Computational Materials

Unraveling Correlations between Molecular Properties and Device Parameters of Organic Solar Cells Using Machine Learning

(2019) Harikrishna Sahu et al.   Journal of Physical Chemistry Letters

Using Deep Machine Learning to Understand the Physical Performance Bottlenecks in Novel Thin‐Film Solar Cells

(2019) Nahdia Majeed et al.   ADVANCED FUNCTIONAL MATERIALS

A high throughput molecular screening for organic electronics via machine learning: present status and perspective

(2019) Akinori Saeki et al.   JAPANESE JOURNAL OF APPLIED PHYSICS

Nonfullerene Acceptor Molecules for Bulk Heterojunction Organic Solar Cells

(2018) Guangye Zhang et al.   CHEMICAL REVIEWS

Computer-Aided Screening of Conjugated Polymers for Organic Solar Cell: Classification by Random Forest

(2018) Shinji Nagasawa et al.   Journal of Physical Chemistry Letters

Machine learning for the structure–energy–property landscapes of molecular crystals

(2018) Félix Musil et al.   Chemical Science

Toward Predicting Efficiency of Organic Solar Cells via Machine Learning and Improved Descriptors

(2018) Harikrishna Sahu et al.   Advanced Energy Materials

Lewis Acid Doping Induced Synergistic Effects on Electronic and Morphological Structure for Donor and Acceptor in Polymer Solar Cells

(2018) Han Yan et al.   Advanced Energy Materials

Discovering a Transferable Charge Assignment Model Using Machine Learning

(2018) Andrew E. Sifain et al.   Journal of Physical Chemistry Letters

Design of efficient blue phosphorescent bottom emitting light emitting diodes by machine learning approach

(2018) M.A. Janai et al.   ORGANIC ELECTRONICS

Inverse molecular design using machine learning: Generative models for matter engineering

(2018) Benjamin Sanchez-Lengeling et al.   SCIENCE

Small is Powerful: Recent Progress in Solution-Processed Small Molecule Solar Cells

(2017) Samuel D. Collins et al.   Advanced Energy Materials

Remarkable Enhancement of the Hole Mobility in Several Organic Small-Molecules, Polymers, and Small-Molecule:Polymer Blend Transistors by Simple Admixing of the Lewis Acid p-Dopant B(C6 F5 )3

(2017) Julianna Panidi et al.   Advanced Science

Machine Learning Methods to Predict Density Functional Theory B3LYP Energies of HOMO and LUMO Orbitals

(2016) Florbela Pereira et al.   Journal of Chemical Information and Modeling

Description of the Charge Transfer States at the Pentacene/C60 Interface: Combining Range-Separated Hybrid Functionals with the Polarizable Continuum Model

(2016) Zilong Zheng et al.   Journal of Physical Chemistry Letters

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

Big Data Meets Quantum Chemistry Approximations: The Δ-Machine Learning Approach

(2015) Raghunathan Ramakrishnan et al.   Journal of Chemical Theory and Computation

Increased Mobility Induced by Addition of a Lewis Acid to a Lewis Basic Conjugated Polymer

(2014) Peter Zalar et al.   ADVANCED MATERIALS

Illuminating Flash Point: Comprehensive Prediction Models

(2014) Tu C. Le et al.   Molecular Informatics

Quantitative Structure–Property Relationship Modeling of Diverse Materials Properties

(2012) Tu Le et al.   CHEMICAL REVIEWS

Charge Model 5: An Extension of Hirshfeld Population Analysis for the Accurate Description of Molecular Interactions in Gaseous and Condensed Phases

(2012) Aleksandr V. Marenich et al.   Journal of Chemical Theory and Computation

A Density Functional with Spherical Atom Dispersion Terms

(2012) Amy Austin et al.   Journal of Chemical Theory and Computation

Charge Transfer via the Dative N−B Bond and Dihydrogen Contacts. Experimental and Theoretical Electron Density Studies of Small Lewis Acid−Base Adducts

(2010) Stefan Mebs et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Band Gap Control in Conjugated Oligomers via Lewis Acids

(2009) Gregory C. Welch et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY