Data-Driven First-Principles Methods for the Study and Design of Alkali Superionic Conductors

Zhi Deng; Zhuoying Zhu; Iek-Heng Chu; Shyue Ping Ong

doi:10.1021/acs.chemmater.6b02648

Data-Driven First-Principles Methods for the Study and Design of Alkali Superionic Conductors

Chemistry of Materials ◽

10.1021/acs.chemmater.6b02648 ◽

2016 ◽

Vol 29 (1) ◽

pp. 281-288 ◽

Cited By ~ 81

Author(s):

Zhi Deng ◽

Zhuoying Zhu ◽

Iek-Heng Chu ◽

Shyue Ping Ong

Keyword(s):

First Principles ◽

Data Driven ◽

Superionic Conductors

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PubChemQC Project: A Large-Scale First-Principles Electronic Structure Database for Data-Driven Chemistry

Journal of Chemical Information and Modeling ◽

10.1021/acs.jcim.7b00083 ◽

2017 ◽

Vol 57 (6) ◽

pp. 1300-1308 ◽

Cited By ~ 37

Author(s):

Maho Nakata ◽

Tomomi Shimazaki

Keyword(s):

Electronic Structure ◽

First Principles ◽

Large Scale ◽

Data Driven ◽

Structure Database

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Accelerated Materials Design of Lithium Superionic Conductors Based on First-Principles Calculations and Machine Learning Algorithms

Advanced Energy Materials ◽

10.1002/aenm.201300060 ◽

2013 ◽

Vol 3 (8) ◽

pp. 980-985 ◽

Cited By ~ 92

Author(s):

Koji Fujimura ◽

Atsuto Seko ◽

Yukinori Koyama ◽

Akihide Kuwabara ◽

Ippei Kishida ◽

...

Keyword(s):

Machine Learning ◽

First Principles ◽

Learning Algorithms ◽

Materials Design ◽

Machine Learning Algorithms ◽

Superionic Conductors ◽

First Principles Calculations

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First Principles Simulations to Understand the Structural and Electrolyte Properties of Idealized Li7.5B10S18X1.5 (X = Cl, Br, I) Li Superionic Conductors Recently Identified in the Experimental Literature

ECS Meeting Abstracts ◽

10.1149/ma2021-023256mtgabs ◽

2021 ◽

Vol MA2021-02 (3) ◽

pp. 256-256

Author(s):

Natalie Holzwarth ◽

Yan Li ◽

David Lynch

Keyword(s):

First Principles ◽

Superionic Conductors ◽

Experimental Literature

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A hybrid first principles and data-driven process monitoring method for zinc smelting roasting process

IEEE Transactions on Instrumentation and Measurement ◽

10.1109/tim.2021.3126390 ◽

2021 ◽

pp. 1-1

Author(s):

Huiping Liang ◽

Chunhua Yang ◽

Keke Huang ◽

Yonggang Li ◽

Weihua Gui

Keyword(s):

Process Monitoring ◽

First Principles ◽

Data Driven ◽

Monitoring Method ◽

Roasting Process ◽

Zinc Smelting

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A combined first-principles and data-driven approach to model building

Computers & Chemical Engineering ◽

10.1016/j.compchemeng.2014.11.010 ◽

2015 ◽

Vol 73 ◽

pp. 116-127 ◽

Cited By ~ 44

Author(s):

Alison Cozad ◽

Nikolaos V. Sahinidis ◽

David C. Miller

Keyword(s):

First Principles ◽

Model Building ◽

Data Driven ◽

Data Driven Approach

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Low Ca2+ concentration doping enhances the mechanical properties and ionic conductivity of Na3PS4 superionic conductors based on first-principles

Physical Chemistry Chemical Physics ◽

10.1039/d0cp03487h ◽

2020 ◽

Vol 22 (35) ◽

pp. 19816-19822

Author(s):

Bowen Huang ◽

Junbo Zhang ◽

Yutao Shi ◽

Xiaodong Lu ◽

Jingjing Zhang ◽

...

Keyword(s):

Mechanical Properties ◽

Ionic Conductivity ◽

First Principles ◽

Solid Electrolytes ◽

Superionic Conductors

A doping strategy to improve the electrochemical and mechanical properties of solid electrolytes.

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Integrating Data-Driven Modeling with First-Principles Knowledge

Industrial & Engineering Chemistry Research ◽

10.1021/acs.iecr.0c00418 ◽

2020 ◽

Vol 59 (11) ◽

pp. 5103-5113 ◽

Cited By ~ 1

Author(s):

Nikesh Patel ◽

Jake Nease ◽

Siam Aumi ◽

Christopher Ewaschuk ◽

Jie Luo ◽

...

Keyword(s):

First Principles ◽

Data Driven ◽

Data Driven Modeling

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Electronic charge density as a fast approach for predicting Li-ion migration pathways in superionic conductors with first-principles level precision

Computational Materials Science ◽

10.1016/j.commatsci.2021.110380 ◽

2021 ◽

Vol 192 ◽

pp. 110380

Author(s):

Yinqiao Liu ◽

Xue Jiang ◽

Jijun Zhao ◽

Ming Hu

Keyword(s):

Charge Density ◽

First Principles ◽

Superionic Conductors ◽

Electronic Charge ◽

Electronic Charge Density ◽

Ion Migration ◽

Fast Approach ◽

Li Ion ◽

Migration Pathways

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Data-driven modelling of choke valve erosion using data simulated from a first principles model

31st European Symposium on Computer Aided Process Engineering - Computer Aided Chemical Engineering ◽

10.1016/b978-0-323-88506-5.50121-2 ◽

2021 ◽

pp. 773-778

Author(s):

Jan Henrik Jahren ◽

Jose Matias ◽

Johannes Jäschke

Keyword(s):

First Principles ◽

Data Driven ◽

Using Data

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Design of Novel Electrochemical Materials from Data-Driven First-Principles Calculations

ECS Meeting Abstracts ◽

10.1149/ma2015-01/31/1792 ◽

2015 ◽

Keyword(s):

First Principles ◽

Data Driven ◽

First Principles Calculations

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