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The Combination of Structure Prediction and Experiment for the Exploration of Alkali‐Earth Metal‐Contained Chalcopyrite‐Like IR Nonlinear Optical Material

Advanced science, 2022-05, Vol.9 (15), p.e2106120-n/a

2022

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Computer-aided design of metal chalcohalide semiconductors: from chemical composition to crystal structure

Chemical science (Cambridge), 2018, Vol.9 (4), p.1022-1030

2018

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CaBO2F: A novel deep-UV structural template with high nonlinear optical performance induced by electron delocalization

Science China materials, 2023-03, Vol.66 (3), p.1197-1204

2023

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A prediction-driven database to enable rapid discovery of nonlinear optical materials

Science China materials, 2023-11, Vol.66 (11), p.4473-4479

2023

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Discovering low-permittivity materials: Evolutionary search for MgAl2O4 polymorphs

Applied physics letters, 2014-07, Vol.105 (2)

2014

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Stressed oxidation life predication of 3D C/SiC composites in a combustion wind tunnel

Composites science and technology, 2013-11, Vol.88, p.178-183

2013

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Prediction of Fluorooxoborates with Colossal Second Harmonic Generation (SHG) Coefficients and Extremely Wide Band Gaps: Towards Modulating Properties by Tuning the BO3/BO3F Ratio in Layers

Angewandte Chemie International Edition, 2019-08, Vol.58 (34), p.11726-11730

International ed. in English, 2019

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Monte Carlo simulation of polycrystalline microstructures and finite element stress analysis

Materials & Design, 2014-03, Vol.55, p.740-746

2014

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Design of Infrared Nonlinear Optical Compounds with Diamond-like Structures and Balanced Optical Performance

Inorganic chemistry, 2022-07, Vol.61 (29), p.11454-11462

2022

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Toward the Rational Design of Mid‐Infrared Nonlinear Optical Materials with Targeted Properties via a Multi‐Level Data‐Driven Approach

Advanced functional materials, 2022-06, Vol.32 (23), p.n/a

2022

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Target‐Driven Design of Deep‐UV Nonlinear Optical Materials via Interpretable Machine Learning

Advanced materials (Weinheim), 2023-06, Vol.35 (23), p.e2300848-n/a

2023

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Unbiased Screening of Novel Infrared Nonlinear Optical Materials with High Thermal Conductivity: Long‐neglected Nitrides and Popular Chalcogenides

Angewandte Chemie International Edition, 2023-04, Vol.62 (16), p.e202300581-n/a

International ed. in English, 2023

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From Monofluorophosphates A2PO3F to Difluorophosphates APO2F2 (A = alkali metal): Design of a Potential Deep-Ultraviolet Nonlinear Optical Materials System with a Shortened Phase-Matching Wavelength

Chemistry of materials, 2023-07, Vol.35 (14), p.5281-5290

2023

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Coordination-Directed Structural Modulation and Design of Deep-Ultraviolet Nonlinear Optical Materials

Journal of physical chemistry. C, 2021-11, Vol.125 (45), p.24859-24866

2021

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Design of a diamond-like infrared nonlinear optical material LiBS2 with ultra-wide band gap

Journal of alloys and compounds, 2022-05, Vol.902, p.163839, Article 163839

2022

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From Phosphate Fluoride to Fluorophosphate: Design of Novel Ultraviolet/Deep-Ultraviolet Nonlinear Optical Materials for BePO3F with Optical Property Enhancement

ACS applied materials & interfaces, 2022-08, Vol.14 (34), p.39081-39090

2022

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Structure‐Prediction‐Oriented Synthesis of Thiophosphates as Promising Infrared Nonlinear Optical Materials

Angewandte Chemie International Edition, 2024-08, Vol.63 (34), p.e202406576-n/a

International ed. in English, 2024

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Design of novel deep-UV nonlinear optical materials with one-dimensional functional module [BO2]∞ chain and fluorine-driven short phase-matching

Materials today physics, 2022-11, Vol.28, p.100852, Article 100852

2022

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PNO: a promising deep-UV nonlinear optical material with the largest second harmonic generation effect

Chemical communications (Cambridge, England), 2022-11, Vol.58 (89), p.12491-12494

2022

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Predicting Diamond-like Nitrides as Infrared Nonlinear Optical Materials with High Thermal Conductivity

Chemistry of materials, 2022-11, Vol.34 (22), p.10059-10067

2022

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A Machine-Learning-Assisted Crystalline Structure Prediction Framework To Accelerate Materials Discovery

ACS applied materials & interfaces, 2024-07, Vol.16 (28), p.36658-36666

2024

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From Monofluorophosphates A 2 PO 3 F to Difluorophosphates APO 2 F 2 (A = alkali metal): Design of a Potential Deep-Ultraviolet Nonlinear Optical Materials System with a Shortened Phase-Matching Wavelength

Chemistry of materials, 2023-07, Vol.35 (14), p.5281-5290

2023

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Design of New Ternary Nitrides for Photovoltaic Applications via High-Throughput Calculations

Journal of physical chemistry. C, 2022-10, Vol.126 (40), p.17398-17405

2022

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CaB 2 O 2 F 4 : A Novel [BOF 2 ] ∞ -Based Structural Template with a Strong Second Harmonic Generation Response and Large Band Gap

Journal of physical chemistry. C, 2023-04, Vol.127 (13), p.6586-6592

2023

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CaB2O2F4: A Novel [BOF2]∞‑Based Structural Template with a Strong Second Harmonic Generation Response and Large Band Gap

Journal of physical chemistry. C, 2023-04, Vol.127 (13), p.6586-6592

2023

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The Combination of Structure Prediction and Experiment for the Exploration of Alkali‐Earth Metal‐Contained Chalcopyrite‐Like IR Nonlinear Optical Material

Computer-aided design of metal chalcohalide semiconductors: from chemical composition to crystal structure

CaBO2F: A novel deep-UV structural template with high nonlinear optical performance induced by electron delocalization

A prediction-driven database to enable rapid discovery of nonlinear optical materials

Discovering low-permittivity materials: Evolutionary search for MgAl2O4 polymorphs

Stressed oxidation life predication of 3D C/SiC composites in a combustion wind tunnel

Prediction of Fluorooxoborates with Colossal Second Harmonic Generation (SHG) Coefficients and Extremely Wide Band Gaps: Towards Modulating Properties by Tuning the BO3/BO3F Ratio in Layers

Monte Carlo simulation of polycrystalline microstructures and finite element stress analysis

Design of Infrared Nonlinear Optical Compounds with Diamond-like Structures and Balanced Optical Performance

Toward the Rational Design of Mid‐Infrared Nonlinear Optical Materials with Targeted Properties via a Multi‐Level Data‐Driven Approach

Target‐Driven Design of Deep‐UV Nonlinear Optical Materials via Interpretable Machine Learning

Unbiased Screening of Novel Infrared Nonlinear Optical Materials with High Thermal Conductivity: Long‐neglected Nitrides and Popular Chalcogenides

From Monofluorophosphates A2PO3F to Difluorophosphates APO2F2 (A = alkali metal): Design of a Potential Deep-Ultraviolet Nonlinear Optical Materials System with a Shortened Phase-Matching Wavelength

Coordination-Directed Structural Modulation and Design of Deep-Ultraviolet Nonlinear Optical Materials

Design of a diamond-like infrared nonlinear optical material LiBS2 with ultra-wide band gap

From Phosphate Fluoride to Fluorophosphate: Design of Novel Ultraviolet/Deep-Ultraviolet Nonlinear Optical Materials for BePO3F with Optical Property Enhancement

Structure‐Prediction‐Oriented Synthesis of Thiophosphates as Promising Infrared Nonlinear Optical Materials

Design of novel deep-UV nonlinear optical materials with one-dimensional functional module [BO2]∞ chain and fluorine-driven short phase-matching

PNO: a promising deep-UV nonlinear optical material with the largest second harmonic generation effect

Predicting Diamond-like Nitrides as Infrared Nonlinear Optical Materials with High Thermal Conductivity

A Machine-Learning-Assisted Crystalline Structure Prediction Framework To Accelerate Materials Discovery

From Monofluorophosphates A 2 PO 3 F to Difluorophosphates APO 2 F 2 (A = alkali metal): Design of a Potential Deep-Ultraviolet Nonlinear Optical Materials System with a Shortened Phase-Matching Wavelength

Design of New Ternary Nitrides for Photovoltaic Applications via High-Throughput Calculations

CaB 2 O 2 F 4 : A Novel [BOF 2 ] ∞ -Based Structural Template with a Strong Second Harmonic Generation Response and Large Band Gap

CaB2O2F4: A Novel [BOF2]∞‑Based Structural Template with a Strong Second Harmonic Generation Response and Large Band Gap

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