Machine learning and symbolic regression investigation on stability of MXene materials

Catalytic materials and chemistry development using a synergistic combination of machine learning and ab initio methods

(2020) Nilesh Varadan Orupattur et al.   COMPUTATIONAL MATERIALS SCIENCE

Simultaneous Power Conversion Efficiency and Stability Enhancement of Cs 2 AgBiBr 6 Lead‐Free Inorganic Perovskite Solar Cell through Adopting a Multifunctional Dye Interlayer

(2020) Xiaoqing Yang et al.   ADVANCED FUNCTIONAL MATERIALS

Uncertainty-Quantified Hybrid Machine Learning/Density Functional Theory High Throughput Screening Method for Crystals

(2020) Juhwan Noh et al.   Journal of Chemical Information and Modeling

Simple descriptor derived from symbolic regression accelerating the discovery of new perovskite catalysts

(2020) Baicheng Weng et al.   Nature Communications

Computational intelligence on image classification methods for microscopic image data

(2020) P. Muthu et al.   Journal of Ambient Intelligence and Humanized Computing

Machine learning for halide perovskite materials

(2020) Lei Zhang et al.   Nano Energy

Machine Learning for Understanding Compatibility of Organic–Inorganic Hybrid Perovskites with Post-Treatment Amines

(2019) Yongze Yu et al.   ACS Energy Letters

New tolerance factor to predict the stability of perovskite oxides and halides

(2019) Christopher J. Bartel et al.   Science Advances

Prediction of Synthesis of 2D Metal Carbides and Nitrides (MXenes) and Their Precursors with Positive and Unlabeled Machine Learning

(2019) Nathan C. Frey et al.   ACS Nano

Solar‐Driven Rechargeable Lithium–Sulfur Battery

(2019) Peng Chen et al.   Advanced Science

Semi-supervised machine-learning classification of materials synthesis procedures

(2019) Haoyan Huo et al.   npj Computational Materials

Machine Learning Accelerates Discovery of Optimal Colloidal Quantum Dot Synthesis

(2019) Oleksandr Voznyy et al.   ACS Nano

Titanium-carbide MXenes for work function and interface engineering in perovskite solar cells

(2019) A. Agresti et al.   NATURE MATERIALS

Can machine learning find extraordinary materials?

(2019) Steven K. Kauwe et al.   COMPUTATIONAL MATERIALS SCIENCE

Light-induced lattice expansion leads to high-efficiency perovskite solar cells

(2018) Hsinhan Tsai et al.   SCIENCE

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

(2018) Shuaihua Lu et al.   Nature Communications

Understanding the anchoring behavior of titanium carbide-based MXenes depending on the functional group in Li S batteries: A density functional theory study

(2017) Eun Seob Sim et al.   JOURNAL OF POWER SOURCES

Catalytic oxidation of Li2S on the surface of metal sulfides for Li−S batteries

(2017) Guangmin Zhou et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

High-throughput DFT calculations of formation energy, stability and oxygen vacancy formation energy of ABO3 perovskites

(2017) Antoine A. Emery et al.   Scientific Data

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

Machine learning unifies the modeling of materials and molecules

(2017) Albert P. Bartók et al.   Science Advances

Li-Ion Conduction and Stability of Perovskite Li3/8Sr7/16Hf1/4Ta3/4O3

(2016) Bing Huang et al.   ACS Applied Materials & Interfaces

Ab Initio Study of Phosphorus Anodes for Lithium- and Sodium-Ion Batteries

(2016) Martin Mayo et al.   CHEMISTRY OF MATERIALS

Enhancing Stability of Perovskite Solar Cells to Moisture by the Facile Hydrophobic Passivation

(2015) Insung Hwang et al.   ACS Applied Materials & Interfaces

Sulfur Cathodes Based on Conductive MXene Nanosheets for High-Performance Lithium-Sulfur Batteries

(2015) Xiao Liang et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Materials Informatics: The Materials “Gene” and Big Data

(2015) Krishna Rajan   Annual Review of Materials Research

Beyond Efficiency: the Challenge of Stability in Mesoscopic Perovskite Solar Cells

(2015) Yaoguang Rong et al.   Advanced Energy Materials

The Open Quantum Materials Database (OQMD): assessing the accuracy of DFT formation energies

(2015) Scott Kirklin et al.   npj Computational Materials

Rechargeable Lithium–Sulfur Batteries

(2014) Arumugam Manthiram et al.   CHEMICAL REVIEWS

A hole-conductor-free, fully printable mesoscopic perovskite solar cell with high stability

(2014) A. Mei et al.   SCIENCE

Materials Design and Discovery with High-Throughput Density Functional Theory: The Open Quantum Materials Database (OQMD)

(2013) James E. Saal et al.   JOM

Density functional theory analysis of structural and electronic properties of orthorhombic perovskite CH3NH3PbI3

(2013) Yun Wang et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Efficient electronic coupling and improved stability with dithiocarbamate-based molecular junctions

(2010) Florian von Wrochem et al.   Nature Nanotechnology