Accelerated discovery of stable lead-free hybrid organic-inorganic perovskites via machine learning

Bandgap Engineering of Stable Lead-Free Oxide Double Perovskites for Photovoltaics

(2018) Qingde Sun et al.   ADVANCED MATERIALS

Accelerated Discovery of Large Electrostrains in BaTiO3 -Based Piezoelectrics Using Active Learning

(2018) Ruihao Yuan et al.   ADVANCED MATERIALS

Predicting the Band Gaps of Inorganic Solids by Machine Learning

(2018) Ya Zhuo et al.   Journal of Physical Chemistry Letters

Accelerating Chemical Discovery with Machine Learning: Simulated Evolution of Spin Crossover Complexes with an Artificial Neural Network

(2018) Jon Paul Janet et al.   Journal of Physical Chemistry Letters

Mixed Sulfur and Iodide-Based Lead-Free Perovskite Solar Cells

(2018) Riming Nie et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Two-dimensional materials from high-throughput computational exfoliation of experimentally known compounds

(2018) Nicolas Mounet et al.   Nature Nanotechnology

Experimental search for high-temperature ferroelectric perovskites guided by two-step machine learning

(2018) Prasanna V. Balachandran et al.   Nature Communications

Accelerating the discovery of materials for clean energy in the era of smart automation

(2018) Daniel P. Tabor et al.   Nature Reviews Materials

Sulfide perovskites for solar energy conversion applications: computational screening and synthesis of the selected compound LaYS3

(2017) Korina Kuhar et al.   Energy & Environmental Science

Discovery of Pb-Free Perovskite Solar Cells via High-Throughput Simulation on the K Computer

(2017) Takahito Nakajima et al.   Journal of Physical Chemistry Letters

Design of Lead-Free Inorganic Halide Perovskites for Solar Cells via Cation-Transmutation

(2017) Xin-Gang Zhao et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Lead-Free Mixed Tin and Germanium Perovskites for Photovoltaic Application

(2017) Ming-Gang Ju et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Progress on lead-free metal halide perovskites for photovoltaic applications: a review

(2017) Sebastian F. Hoefler et al.   MONATSHEFTE FUR CHEMIE

Iodide management in formamidinium-lead-halide–based perovskite layers for efficient solar cells

(2017) Woon Seok Yang et al.   SCIENCE

Universal fragment descriptors for predicting properties of inorganic crystals

(2017) Olexandr Isayev et al.   Nature Communications

Progress in Tandem Solar Cells Based on Hybrid Organic-Inorganic Perovskites

(2017) Bo Chen et al.   Advanced Energy Materials

High-throughput screening of bimetallic catalysts enabled by machine learning

(2017) Zheng Li et al.   Journal of Materials Chemistry A

Rational Design: A High-Throughput Computational Screening and Experimental Validation Methodology for Lead-Free and Emergent Hybrid Perovskites

(2017) Sudip Chakraborty et al.   ACS Energy Letters

Understanding the physical properties of hybrid perovskites for photovoltaic applications

(2017) Jinsong Huang et al.   Nature Reviews Materials

Chemically diverse and multifunctional hybrid organic–inorganic perovskites

(2017) Wei Li et al.   Nature Reviews Materials

Semiconductor Metal-Organic Frameworks: Future Low-Bandgap Materials

(2016) Muhammad Usman et al.   ADVANCED MATERIALS

Discovery and Optimization of Materials Using Evolutionary Approaches

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

Multilayer Black Phosphorus as a Versatile Mid-Infrared Electro-optic Material

(2016) Charles Lin et al.   NANO 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

On the application of the tolerance factor to inorganic and hybrid halide perovskites: a revised system

(2016) W. Travis et al.   Chemical Science

Defects in perovskite-halides and their effects in solar cells

(2016) James M. Ball et al.   Nature Energy

Machine learning bandgaps of double perovskites

(2016) G. Pilania et al.   Scientific Reports

Low-Bandgap Near-IR Conjugated Polymers/Molecules for Organic Electronics

(2015) Letian Dou et al.   CHEMICAL REVIEWS

Switching a Normal Insulator into a Topological Insulator via Electric Field with Application to Phosphorene

(2015) Qihang Liu et al.   NANO LETTERS

An extended Tolerance Factor approach for organic–inorganic perovskites

(2015) Gregor Kieslich et al.   Chemical Science

Revealing the role of organic cations in hybrid halide perovskite CH3NH3PbI3

(2015) Carlo Motta et al.   Nature Communications

Lead-free organic–inorganic tin halide perovskites for photovoltaic applications

(2014) Nakita K. Noel et al.   Energy & Environmental Science

MAPbI3-xClx Mixed Halide Perovskite for Hybrid Solar Cells: The Role of Chloride as Dopant on the Transport and Structural Properties

(2013) Silvia Colella et al.   CHEMISTRY OF MATERIALS

The high-throughput highway to computational materials design

(2013) Stefano Curtarolo et al.   NATURE MATERIALS

Quantitative Structure–Property Relationship Modeling of Diverse Materials Properties

(2012) Tu Le et al.   CHEMICAL REVIEWS

Finding Nature’s Missing Ternary Oxide Compounds Using Machine Learning and Density Functional Theory

(2010) Geoffroy Hautier et al.   CHEMISTRY OF MATERIALS

Higher-accuracy van der Waals density functional

(2010) Kyuho Lee et al.   PHYSICAL REVIEW B

Organometal Halide Perovskites as Visible-Light Sensitizers for Photovoltaic Cells

(2009) Akihiro Kojima et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY