Machine learning-based screening of complex molecules for polymer solar cells

Automatic Chemical Design Using a Data-Driven Continuous Representation of Molecules

(2018) Rafael Gómez-Bombarelli et al.   ACS Central Science

Prediction Errors of Molecular Machine Learning Models Lower than Hybrid DFT Error

(2017) Felix A. Faber et al.   Journal of Chemical Theory and Computation

Automatic High-Throughput Screening Scheme for Organic Photovoltaics: Estimating the Orbital Energies of Polymers from Oligomers and Evaluating the Photovoltaic Characteristics

(2017) Yutaka Imamura et al.   Journal of Physical Chemistry C

Solar cell efficiency tables (version 50)

(2017) Martin A. Green et al.   PROGRESS IN PHOTOVOLTAICS

Quantum-chemical insights from deep tensor neural networks

(2017) Kristof T. Schütt et al.   Nature Communications

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

Communication: Understanding molecular representations in machine learning: The role of uniqueness and target similarity

(2016) Bing Huang et al.   JOURNAL OF CHEMICAL PHYSICS

Simple Extrapolation Method To Predict the Electronic Structure of Conjugated Polymers from Calculations on Oligomers

(2016) Ross E. Larsen   Journal of Physical Chemistry C

Prediction of polymer properties using infinite chain descriptors (ICD) and machine learning: Toward optimized dielectric polymeric materials

(2016) K. Wu et al.   JOURNAL OF POLYMER SCIENCE PART B-POLYMER PHYSICS

Donor–Acceptor Random versus Alternating Copolymers for Efficient Polymer Solar Cells: Importance of Optimal Composition in Random Copolymers

(2016) Tae Eui Kang et al.   MACROMOLECULES

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

Learning from the Harvard Clean Energy Project: The Use of Neural Networks to Accelerate Materials Discovery

(2015) Edward O. Pyzer-Knapp et al.   ADVANCED FUNCTIONAL MATERIALS

Machine Learning Predictions of Molecular Properties: Accurate Many-Body Potentials and Nonlocality in Chemical Space

(2015) Katja Hansen et al.   Journal of Physical Chemistry Letters

Tetrathienodibenzocarbazole Based Donor–Acceptor Type Wide Band-Gap Copolymers for Polymer Solar Cell Applications

(2014) Zhong’an Li et al.   MACROMOLECULES

How to design low bandgap polymers for highly efficient organic solar cells

(2014) Tao Xu et al.   Materials Today

Quantum chemistry structures and properties of 134 kilo molecules

(2014) Raghunathan Ramakrishnan et al.   Scientific Data

Theoretical investigations on the electronic and optical characteristics of fused-ring homopolymers: Comparison of oligomer method and PBC−DFT method

(2013) Linghai Zhang et al.   CHEMICAL PHYSICS LETTERS

Tuning the HOMO and LUMO Energy Levels of Organic Dyes with N-Carboxomethylpyridinium as Acceptor To Optimize the Efficiency of Dye-Sensitized Solar Cells

(2013) Ming Cheng et al.   Journal of Physical Chemistry C

Efficient Computational Screening of Organic Polymer Photovoltaics

(2013) Ilana Y. Kanal et al.   Journal of Physical Chemistry Letters

Conjugated Polymers: Evaluating DFT Methods for More Accurate Orbital Energy Modeling

(2013) Theresa M. McCormick et al.   MACROMOLECULES

Polymer donor–polymer acceptor (all-polymer) solar cells

(2013) Antonio Facchetti   Materials Today

Computational screening of functionalized zinc porphyrins for dye sensitized solar cells

(2013) Kristian B. Ørnsø et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Energy Level Modulation of HOMO, LUMO, and Band-Gap in Conjugated Polymers for Organic Photovoltaic Applications

(2012) Bong-Gi Kim et al.   ADVANCED FUNCTIONAL MATERIALS

Enumeration of 166 Billion Organic Small Molecules in the Chemical Universe Database GDB-17

(2012) Lars Ruddigkeit et al.   Journal of Chemical Information and Modeling

ZINC: A Free Tool to Discover Chemistry for Biology

(2012) John J. Irwin et al.   Journal of Chemical Information and Modeling

Reviewing Extrapolation Procedures of the Electronic Properties on the π-Conjugated Polymer Limit

(2012) Juan Torras et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Theoretical Investigations on Donor–Acceptor Conjugated Copolymers Based on Naphtho[1,2-c:5,6-c]bis[1,2,5]thiadiazole for Organic Solar Cell Applications

(2012) Linghai Zhang et al.   Journal of Physical Chemistry C

Donor-acceptor semiconducting polymers for organic solar cells

(2012) Ruvini S. Kularatne et al.   JOURNAL OF POLYMER SCIENCE PART A-POLYMER CHEMISTRY

Fast and Accurate Modeling of Molecular Atomization Energies with Machine Learning

(2012) Matthias Rupp et al.   PHYSICAL REVIEW LETTERS

Open Babel: An open chemical toolbox

(2011) Noel M O'Boyle et al.   Journal of Cheminformatics

Extended-Connectivity Fingerprints

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

Toward a Rational Design of Poly(2,7-Carbazole) Derivatives for Solar Cells

(2007) Nicolas Blouin et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY