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Part-crystalline part-liquid state and rattling-like thermal damping in materials with chemical-bond hierarchy

Proceedings of the National Academy of Sciences - PNAS, 2014-10, Vol.111 (42), p.15031-15035

2014

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Discovery of High-Performance Thermoelectric Chalcogenides through Reliable High-Throughput Material Screening

Journal of the American Chemical Society, 2018-08, Vol.140 (34), p.10785-10793

2018

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Thermoelectric properties of non-stoichiometric Cu2+xSn1−xS3 compounds

Journal of applied physics, 2019-08, Vol.126 (8)

2019

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Thermoelectric performance of ternary Cu-based chalcogenide Cu2TiTe3

Applied physics letters, 2023-09, Vol.123 (11)

2023

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High-Throughput Screening for Advanced Thermoelectric Materials: Diamond-Like ABX2 Compounds

ACS applied materials & interfaces, 2019-07, Vol.11 (28), p.24859-24866

2019

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Electronic structure of antifluorite Cu2X (X = S, Se, Te) within the modified Becke-Johnson potential plus an on-site Coulomb U

The Journal of chemical physics, 2014-02, Vol.140 (7), p.074702-074702

2014

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Materials informatics platform with three dimensional structures, workflow and thermoelectric applications

Scientific data, 2021-09, Vol.8 (1), p.236-236, Article 236

2021

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On the tuning of electrical and thermal transport in thermoelectrics: an integrated theory–experiment perspective

npj computational materials, 2016-02, Vol.2 (1), p.15015-15015, Article 15015

2016

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Molecular modeling study of checkpoint kinase 1 inhibitors by multiple docking strategies and prime/MM-GBSA calculation

Journal of computational chemistry, 2011-10, Vol.32 (13), p.2800-2809

2011

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Phase diagram of In-Co-Sb system and thermoelectric properties of In-containing skutterudites

Energy & environmental science, 2014, Vol.7 (2), p.812-819

2014

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Thermoelectric transport properties in chalcogenides ZnX (X=S, Se): From the role of electron-phonon couplings

Journal of Materiomics, 2021-03, Vol.7 (2), p.310-319

2021

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Intra- and peritumoral radiomics features based on multicenter automatic breast volume scanner for noninvasive and preoperative prediction of HER2 status in breast cancer: a model ensemble research

Scientific reports, 2024-02, Vol.14 (1), p.5020-5020, Article 5020

2024

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Realization of high thermoelectric performance in n-type partially filled skutterudites

Journal of materials research, 2011-08, Vol.26 (15), p.1745-1754

2011

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Thermoelectric transport properties of Ni-, Pd-, and Pt- doped skutterudites with S-filling as charge compensation

AIP advances, 2019-04, Vol.9 (4), p.045325-045325-5

2019

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Licraside as novel potent FXR agonist for relieving cholestasis: structure-based drug discovery and biological evaluation studies

Frontiers in pharmacology, 2023-06, Vol.14, p.1197856

2023

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Intrinsic defect study on ternary ABX2 diamond-like thermoelectric materials and analysis of the density of energy function

Journal of Materiomics, 2021-01, Vol.7 (1), p.19-24

2021

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Charge-Compensated Compound Defects in Ga-containing Thermoelectric Skutterudites

Advanced functional materials, 2013-07, Vol.23 (25), p.3194-3203

2013

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Significant Roles of Intrinsic Point Defects in Mg2X (X = Si, Ge, Sn) Thermoelectric Materials

Advanced electronic materials, 2016-02, Vol.2 (2), p.n/a

2016

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Intrinsic defects and the influences on electrical transport properties in quaternary diamond-like compounds: Cd2Cu3In3Te8 as an example

Journal of Materiomics, 2022-11, Vol.8 (6), p.1222-1229

2022

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High-throughput deformation potential and electrical transport calculations

npj computational materials, 2023-10, Vol.9 (1), p.190-8, Article 190

2023

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Applicability Domains for Classification Problems: Benchmarking of Distance to Models for Ames Mutagenicity Set

Journal of chemical information and modeling, 2010-12, Vol.50 (12), p.2094-2111

2010

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Computational Insights into the Allosteric Modulation of a Phthalate-Degrading Hydrolase by Distal Mutations

Biomolecules (Basel, Switzerland), 2023-02, Vol.13 (3), p.443

2023

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Complex doping of group 13 elements In and Ga in caged skutterudite CoSb3

Acta materialia, 2015-02, Vol.85, p.112-121

2015

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Application of Materials Genome Methods in Thermoelectrics

Frontiers in materials, 2022-02, Vol.9

2022

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Band engineering and rational design of high-performance thermoelectric materials by first-principles

Journal of Materiomics, 2016-06, Vol.2 (2), p.114-130

2016

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Part-crystalline part-liquid state and rattling-like thermal damping in materials with chemical-bond hierarchy

Discovery of High-Performance Thermoelectric Chalcogenides through Reliable High-Throughput Material Screening

Thermoelectric properties of non-stoichiometric Cu2+xSn1−xS3 compounds

Thermoelectric performance of ternary Cu-based chalcogenide Cu2TiTe3

High-Throughput Screening for Advanced Thermoelectric Materials: Diamond-Like ABX2 Compounds

Electronic structure of antifluorite Cu2X (X = S, Se, Te) within the modified Becke-Johnson potential plus an on-site Coulomb U

Materials informatics platform with three dimensional structures, workflow and thermoelectric applications

On the tuning of electrical and thermal transport in thermoelectrics: an integrated theory–experiment perspective

Molecular modeling study of checkpoint kinase 1 inhibitors by multiple docking strategies and prime/MM-GBSA calculation

Phase diagram of In-Co-Sb system and thermoelectric properties of In-containing skutterudites

Thermoelectric transport properties in chalcogenides ZnX (X=S, Se): From the role of electron-phonon couplings

Intra- and peritumoral radiomics features based on multicenter automatic breast volume scanner for noninvasive and preoperative prediction of HER2 status in breast cancer: a model ensemble research

Realization of high thermoelectric performance in n-type partially filled skutterudites

Thermoelectric transport properties of Ni-, Pd-, and Pt- doped skutterudites with S-filling as charge compensation

Licraside as novel potent FXR agonist for relieving cholestasis: structure-based drug discovery and biological evaluation studies

Intrinsic defect study on ternary ABX2 diamond-like thermoelectric materials and analysis of the density of energy function

Charge-Compensated Compound Defects in Ga-containing Thermoelectric Skutterudites

Significant Roles of Intrinsic Point Defects in Mg2X (X = Si, Ge, Sn) Thermoelectric Materials

Intrinsic defects and the influences on electrical transport properties in quaternary diamond-like compounds: Cd2Cu3In3Te8 as an example

High-throughput deformation potential and electrical transport calculations

Applicability Domains for Classification Problems: Benchmarking of Distance to Models for Ames Mutagenicity Set

Computational Insights into the Allosteric Modulation of a Phthalate-Degrading Hydrolase by Distal Mutations

Complex doping of group 13 elements In and Ga in caged skutterudite CoSb3

Application of Materials Genome Methods in Thermoelectrics

Band engineering and rational design of high-performance thermoelectric materials by first-principles

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