Concurrent Optimization of Organic Donor–Acceptor Pairs through Machine Learning

McImpute: Matrix Completion Based Imputation for Single Cell RNA-seq Data

(2019) Aanchal Mongia et al.   Frontiers in Genetics

A High-Efficiency Organic Solar Cell Enabled by the Strong Intramolecular Electron Push-Pull Effect of the Nonfullerene Acceptor

(2018) Wanning Li et al.   ADVANCED MATERIALS

Hidden Structure Ordering Along Backbone of Fused-Ring Electron Acceptors Enhanced by Ternary Bulk Heterojunction

(2018) Jiangquan Mai et al.   ADVANCED MATERIALS

Bandgap Optimization of Perovskite Semiconductors for Photovoltaic Applications

(2018) Zewen Xiao et al.   CHEMISTRY-A EUROPEAN JOURNAL

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

(2018) Peter Bjørn Jørgensen et al.   JOURNAL OF CHEMICAL PHYSICS

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

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

A Wide Band Gap Polymer with a Deep Highest Occupied Molecular Orbital Level Enables 14.2% Efficiency in Polymer Solar Cells

(2018) Sunsun Li et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Design rules for minimizing voltage losses in high-efficiency organic solar cells

(2018) Deping Qian et al.   NATURE MATERIALS

A low cost and high performance polymer donor material for polymer solar cells

(2018) Chenkai Sun et al.   Nature Communications

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

(2018) Harikrishna Sahu et al.   Advanced Energy Materials

Reducing the confinement of PBDB-T to ITIC to improve the crystallinity of PBDB-T/ITIC blends

(2018) Qiuju Liang et al.   Journal of Materials Chemistry A

Organic and solution-processed tandem solar cells with 17.3% efficiency

(2018) Lingxian Meng et al.   SCIENCE

Chlorinated Wide-Bandgap Donor Polymer Enabling Annealing Free Nonfullerene Solar Cells with the Efficiency of 11.5%

(2018) Zhitian Liu et al.   Journal of Physical Chemistry Letters

Predicting and optimising the energy yield of perovskite-on-silicon tandem solar cells under real world conditions

(2017) Maximilian T. Hörantner et al.   Energy & Environmental Science

Trends in the electronic and geometric structure of non-fullerene based acceptors for organic solar cells

(2017) Alina Kuzmich et al.   Energy & Environmental Science

Importance and Nature of Short-Range Excitonic Interactions in Light Harvesting Complexes and Organic Semiconductors

(2017) Rocco P. Fornari et al.   Journal of Chemical Theory and Computation

Molecular Optimization Enables over 13% Efficiency in Organic Solar Cells

(2017) Wenchao Zhao et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Charge Generation and Recombination in an Organic Solar Cell with Low Energetic Offsets

(2017) Niva A. Ran et al.   Advanced Energy Materials

High open-circuit voltage and short-circuit current flexible polymer solar cells using ternary blends and ultrathin Ag-based transparent electrodes

(2017) Quan Liu et al.   Journal of Materials Chemistry A

High-Efficiency Semitransparent Organic Solar Cells with Non-Fullerene Acceptor for Window Application

(2017) Mushfika Baishakhi Upama et al.   ACS Photonics

Optimizing Chemical Reactions with Deep Reinforcement Learning

(2017) Zhenpeng Zhou et al.   ACS Central Science

Generating Focused Molecule Libraries for Drug Discovery with Recurrent Neural Networks

(2017) Marwin H. S. Segler et al.   ACS Central Science

Fabrication, Optimization and Characterization of Natural Dye Sensitized Solar Cell

(2017) William Ghann et al.   Scientific Reports

Full space device optimization for solar cells

(2017) Ahmer A. B. Baloch et al.   Scientific Reports

Gene expression prediction using low-rank matrix completion

(2016) Arnav Kapur et al.   BMC BIOINFORMATICS

Discovery and Optimization of Materials Using Evolutionary Approaches

(2016) Tu C. Le et al.   CHEMICAL REVIEWS

Simulation of Electronic Circular Dichroism of Nucleic Acids: From the Structure to the Spectrum

(2016) Daniele Padula et al.   CHEMISTRY-A EUROPEAN JOURNAL

A Facile Planar Fused-Ring Electron Acceptor for As-Cast Polymer Solar Cells with 8.71% Efficiency

(2016) Yuze Lin et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

A simple dimeric model accounts for the vibronic ECD spectra of chiral polythiophenes in their aggregated states

(2016) Daniele Padula et al.   RSC Advances

Non-fullerene acceptor with low energy loss and high external quantum efficiency: towards high performance polymer solar cells

(2016) Yongxi Li et al.   Journal of Materials Chemistry A

A Bayesian approach to calibrating high-throughput virtual screening results and application to organic photovoltaic materials

(2016) Edward O. Pyzer-Knapp et al.   Materials Horizons

What Is High-Throughput Virtual Screening? A Perspective from Organic Materials Discovery

(2015) Edward O. Pyzer-Knapp et al.   Annual Review of Materials Research

Exciton diffusion in organic semiconductors

(2015) Oleksandr V. Mikhnenko et al.   Energy & Environmental Science

High-Performance Solution-Processed Non-Fullerene Organic Solar Cells Based on Selenophene-Containing Perylene Bisimide Acceptor

(2015) Dong Meng et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Why is Tanimoto index an appropriate choice for fingerprint-based similarity calculations?

(2015) Dávid Bajusz et al.   Journal of Cheminformatics

Modelling of the thermodynamic and solvation properties of electrolyte solutions with the statistical associating fluid theory for potentials of variable range

(2014) Jens M.A. Schreckenberg et al.   MOLECULAR PHYSICS

Topologically protected excitons in porphyrin thin films

(2014) Joel Yuen-Zhou et al.   NATURE MATERIALS

Self-Optimizing Reactor Systems: Algorithms, On-line Analytics, Setups, and Strategies for Accelerating Continuous Flow Process Optimization

(2013) David C. Fabry et al.   ISRAEL JOURNAL OF CHEMISTRY

Efficient Computational Screening of Organic Polymer Photovoltaics

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

Self-Optimizing Continuous Reactions in Supercritical Carbon Dioxide

(2011) Andrew J. Parrott et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Computational Design and Selection of Optimal Organic Photovoltaic Materials

(2011) Noel M. O’Boyle et al.   Journal of Physical Chemistry C

A collaborative filtering approach to mitigate the new user cold start problem

(2011) Jesús Bobadilla et al.   KNOWLEDGE-BASED SYSTEMS

Integrated Microreactors for Reaction Automation: New Approaches to Reaction Development

(2010) Jonathan P. McMullen et al.   Annual Review of Analytical Chemistry

QSAR-based solubility model for drug-like compounds

(2010) Rafael Gozalbes et al.   BIOORGANIC & MEDICINAL CHEMISTRY

Extended-Connectivity Fingerprints

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