Data Mining and Graph Network Deep Learning for Band Gap Prediction in Crystalline Borate Materials

Representing individual electronic states for machine learning GW band structures of 2D materials

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Ba2B10O16(OH)2·(H3BO3)(H2O): A Possible Deep-Ultraviolet Nonlinear-Optical Barium Borate

(2022) Wen-Zhuo Zhao et al.   INORGANIC CHEMISTRY

PDFDataExtractor: A Tool for Reading Scientific Text and Interpreting Metadata from the Typeset Literature in the Portable Document Format

(2022) Miao Zhu et al.   Journal of Chemical Information and Modeling

Unleashing the Power of Knowledge Extraction from Scientific Literature in Catalysis

(2022) Yue Zhang et al.   Journal of Chemical Information and Modeling

A universal model for accurately predicting the formation energy of inorganic compounds

(2022) Yingzong Liang et al.   Science China-Materials

Discovering Relationships between OSDAs and Zeolites through Data Mining and Generative Neural Networks

(2021) Zach Jensen et al.   ACS Central Science

Database, Features, and Machine Learning Model to Identify Thermally Driven Metal–Insulator Transition Compounds

(2021) Alexandru B. Georgescu et al.   CHEMISTRY OF MATERIALS

Graph representational learning for bandgap prediction in varied perovskite crystals

(2021) Pravan Omprakash et al.   COMPUTATIONAL MATERIALS SCIENCE

Combining crystal graphs and domain knowledge in machine learning to predict metal-organic frameworks performance in methane adsorption

(2021) Ruihan Wang et al.   MICROPOROUS AND MESOPOROUS MATERIALS

First-Principles High-Throughput Screening Pipeline for Nonlinear Optical Materials: Application to Borates

(2020) Bingbing Zhang et al.   CHEMISTRY OF MATERIALS

qvasp: A flexible toolkit for VASP users in materials simulations

(2020) Wencai Yi et al.   COMPUTER PHYSICS COMMUNICATIONS

Borates: A Rich Source for Optical Materials

(2020) Miriding Mutailipu et al.   CHEMICAL REVIEWS

Green synthesis of ZnO hierarchical microstructures by Cordia myxa and their antibacterial activity

(2019) Sadia Saif et al.   SAUDI JOURNAL OF BIOLOGICAL SCIENCES

Graph Networks as a Universal Machine Learning Framework for Molecules and Crystals

(2019) Chi Chen et al.   CHEMISTRY OF MATERIALS

BaB 2 O 3 F 2 : A Barium Fluorooxoborate with a Unique [B 2 O 3 F] − Layer and Short Cutoff Edge

(2019) Chunmei Huang et al.   CHEMISTRY-A EUROPEAN JOURNAL

Two Deep Ultraviolet Hydrated Borate Crystals: Centrosymmetric LiRbB5O8(OH)·H2O and Non-Centrosymmetric K2B5O8(OH)·2H2O

(2019) Yutong Shi et al.   CRYSTAL GROWTH & DESIGN

K5B19O31: A Deep‐Ultraviolet Congruent Melting Compound

(2019) Shuzhao Huang et al.   ChemistrySelect

The role of cations in second-order nonlinear optical materials based on π-conjugated [BO 3 ] 3− groups

(2018) Yaoguo Shen et al.   COORDINATION CHEMISTRY REVIEWS

Bi2ZnOB2O6: a polar material capable of photocatalytic degradation of Rhodamine B

(2018) Jian Liu et al.   JOURNAL OF MATERIALS SCIENCE-MATERIALS IN ELECTRONICS

Predicting the Band Gaps of Inorganic Solids by Machine Learning

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

Crystal Graph Convolutional Neural Networks for an Accurate and Interpretable Prediction of Material Properties

(2018) Tian Xie et al.   PHYSICAL REVIEW LETTERS

Pb2GaF2(SeO3)2Cl: Band Engineering Strategy by Aliovalent Substitution for Enlarging Bandgap while Keeping Strong Second Harmonic Generation Response

(2018) Fengguang You et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Chemical Cosubstitution-Oriented Design of Rare-Earth Borates as Potential Ultraviolet Nonlinear Optical Materials

(2017) Miriding Mutailipu et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

BaBe2BO3F3: A KBBF-Type Deep-Ultraviolet Nonlinear Optical Material with Reinforced [Be2BO3F2]∞ Layers and Short Phase-Matching Wavelength

(2016) Shu Guo et al.   CHEMISTRY OF MATERIALS

Deep Ultraviolet Nonlinear Optical Materials

(2016) T. Thao Tran et al.   CHEMISTRY OF MATERIALS

ChemDataExtractor: A Toolkit for Automated Extraction of Chemical Information from the Scientific Literature

(2016) Matthew C. Swain et al.   Journal of Chemical Information and Modeling

Resolution of the Band Gap Prediction Problem for Materials Design

(2016) Jason M. Crowley et al.   Journal of Physical Chemistry Letters

A general-purpose machine learning framework for predicting properties of inorganic materials

(2016) Logan Ward et al.   npj Computational Materials

Machine learning bandgaps of double perovskites

(2016) G. Pilania et al.   Scientific Reports

Ga4B2O9: An Efficient Borate Photocatalyst for Overall Water Splitting without Cocatalyst

(2015) Guangjia Wang et al.   INORGANIC CHEMISTRY

A new acentric borate of K2Ba[B4O5(OH)4]2·10H2O: synthesis, structure and nonlinear optical property

(2015) Feng Lin et al.   PHASE TRANSITIONS

Na3B4O7X (X = Cl, Br): two new borate halides with a 1D Na-X (X = Cl, Br) chain formed by the face-sharing XNa6 octahedra

(2015) Chunyan Bai et al.   RSC Advances

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

(2015) Scott Kirklin et al.   npj Computational Materials

Area negative thermal expansion in a beryllium borate LiBeBO3 with edge sharing tetrahedra

(2014) Wenjiao Yao et al.   CHEMICAL COMMUNICATIONS

A new alkaline beryllium borate KBe4B3O9 with ribbon alveolate [Be2BO5]∞ layers and the structural evolution of ABe4B3O9(A = K, Rb and Cs)

(2014) Shichao Wang et al.   CRYSTENGCOMM

ReBe2B5O11 (Re = Y, Gd): Rare-Earth Beryllium Borates as Deep-Ultraviolet Nonlinear-Optical Materials

(2014) Xue Yan et al.   INORGANIC CHEMISTRY

Beryllium-free Li4Sr(BO3)2 for deep-ultraviolet nonlinear optical applications

(2014) Sangen Zhao et al.   Nature Communications

Bandgaps in the deep ultraviolet borate crystals: Prediction and improvement

(2013) Ran He et al.   APPLIED PHYSICS LETTERS

Pb2TiOF(SeO3)2Cl and Pb2NbO2(SeO3)2Cl: small changes in structure induced a very large SHG enhancement

(2013) Xue-Li Cao et al.   CHEMICAL COMMUNICATIONS

New type of complex alkali and alkaline earth metal borates with isolated (B12O24)12− anionic group

(2013) Hongping Wu et al.   DALTON TRANSACTIONS

Hydrothermal Synthesis and Structural and Spectroscopic Properties of the New Triclinic Form of GdBO3:Eu3+ Nanocrystals

(2013) Agata Szczeszak et al.   INORGANIC CHEMISTRY

Synthesis, crystal structure and optical properties of a new beryllium borate, CsBe4(BO3)3

(2013) Hongwei Huang et al.   SOLID STATE SCIENCES

Commentary: The Materials Project: A materials genome approach to accelerating materials innovation

(2013) Anubhav Jain et al.   APL Materials

AFLOW: An automatic framework for high-throughput materials discovery

(2012) Stefano Curtarolo et al.   COMPUTATIONAL MATERIALS SCIENCE

Li5Rb2B7O14: a new congruently melting compound with two kinds of B–O one-dimensional chains and short UV absorption edge

(2012) Yun Yang et al.   CRYSTENGCOMM

Visible-Light-Promoted Photocatalytic Hydrogen Production by Using an Amino-Functionalized Ti(IV) Metal–Organic Framework

(2012) Yu Horiuchi et al.   Journal of Physical Chemistry C

Synthesis, crystal structure and properties of a new lead fluoride borate, Pb3OBO3F

(2012) Wenwu Zhao et al.   MATERIALS RESEARCH BULLETIN

K3B6O10Cl: A New Structure Analogous to Perovskite with a Large Second Harmonic Generation Response and Deep UV Absorption Edge

(2011) Hongping Wu et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

ChemicalTagger: A tool for semantic text-mining in chemistry

(2011) Lezan Hawizy et al.   Journal of Cheminformatics

Deep-UV nonlinear optical crystal KBe2BO3F2—discovery, growth, optical properties and applications

(2009) C. T. Chen et al.   APPLIED PHYSICS B-LASERS AND OPTICS

Growth, Structure, and Optical Properties of a Congruent Melting Oxyborate, Bi2ZnOB2O6

(2009) Feng Li et al.   CHEMISTRY OF MATERIALS

Crystal growth and characterization of K2B4O11H8

(2009) Xingcheng Luo et al.   JOURNAL OF CRYSTAL GROWTH