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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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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 ed.), 2019-08, Vol.58 (34), p.11726-11730

International ed. in English, 2019

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

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

International ed. in English, 2023

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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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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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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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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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Effects of carbon vacancies on the structures, mechanical properties, and chemical bonding of zirconium carbides: a first-principles study

Physical chemistry chemical physics : PCCP, 2016-04, Vol.18 (17), p.12299-12306

2016

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Revealing the Potential Crystal Structures of Earth-Abundant Nontoxic Photovoltaic CuBiI4

Crystal growth & design, 2021-05, Vol.21 (5), p.2850-2855

2021

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New Tungsten Borides, Their Stability and Outstanding Mechanical Properties

The journal of physical chemistry letters, 2018-06, Vol.9 (12), p.3470-3477

2018

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First-principles study of thermoelectric properties of Mg2Si–Mg2Pb semiconductor materials

RSC advances, 2018-01, Vol.8 (31), p.17168-17175

2018

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

Angewandte Chemie, 2023-04, Vol.135 (16), p.n/a

2023

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Computer-aided design of metal chalcohalide semiconductors: from chemical composition to crystal structure† †Electronic supplementary information (ESI) available. See DOI: 10.1039/c7sc03961a

Chemical science (Cambridge), 2017-12, Vol.9 (4), p.1022-1030

2017

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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, 2019-08, Vol.131 (34), p.11852-11856

2019

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Evolutionary search for new high‐k dielectric materials: methodology and applications to hafnia‐based oxides

Acta crystallographica. Section C, Crystal structure communications, 2014-02, Vol.70 (2), p.76-84

2014

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The preparation and characterization of self-healing hydrogels based on polypeptides with a dual response to light and hydrogen peroxide

RSC advances, 2023-12, Vol.13 (51), p.35985-35991

2023

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H2O‐Etchant‐Promoted Synthesis of High‐Quality Graphene on Glass and Its Application in See‐Through Thermochromic Displays

Small (Weinheim an der Bergstrasse, Germany), 2020-01, Vol.16 (4), p.n/a

2020

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Fluorogenic Assay for Acetohydroxyacid Synthase: Design and Applications

Analytical chemistry (Washington), 2019-11, Vol.91 (21), p.13582-13590

2019

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Physalin B Suppresses Inflammatory Response to Lipopolysaccharide in RAW264.7 Cells by Inhibiting NF-κB Signaling

Journal of chemistry, 2018-01, Vol.2018, p.1-6

2018

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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

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

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

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

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

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

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

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

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

Effects of carbon vacancies on the structures, mechanical properties, and chemical bonding of zirconium carbides: a first-principles study

Revealing the Potential Crystal Structures of Earth-Abundant Nontoxic Photovoltaic CuBiI4

New Tungsten Borides, Their Stability and Outstanding Mechanical Properties

First-principles study of thermoelectric properties of Mg2Si–Mg2Pb semiconductor materials

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

Computer-aided design of metal chalcohalide semiconductors: from chemical composition to crystal structure† †Electronic supplementary information (ESI) available. See DOI: 10.1039/c7sc03961a

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

Evolutionary search for new high‐k dielectric materials: methodology and applications to hafnia‐based oxides

The preparation and characterization of self-healing hydrogels based on polypeptides with a dual response to light and hydrogen peroxide

H2O‐Etchant‐Promoted Synthesis of High‐Quality Graphene on Glass and Its Application in See‐Through Thermochromic Displays

Fluorogenic Assay for Acetohydroxyacid Synthase: Design and Applications

Physalin B Suppresses Inflammatory Response to Lipopolysaccharide in RAW264.7 Cells by Inhibiting NF-κB Signaling

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