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High‐Throughput Computational Screening of All‐MXene Metal–Semiconductor Junctions for Schottky‐Barrier‐Free Contacts with Weak Fermi‐Level Pinning

Small (Weinheim an der Bergstrasse, Germany), 2023-11, Vol.19 (44), p.e2303675-n/a

2023

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Sampling the Materials Space for Conventional Superconducting Compounds

Advanced materials (Weinheim), 2024-01, Vol.36 (1), p.e2307085-n/a

2024

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Simulation and design of energy materials accelerated by machine learning

Wiley interdisciplinary reviews. Computational molecular science, 2020-01, Vol.10 (1), p.e1421-n/a

2020

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Harnessing High‐Throughput Computational Methods to Accelerate the Discovery of Optimal Proton Conductors for High‐Performance and Durable Protonic Ceramic Electrochemical Cells

Advanced materials (Weinheim), 2024-05, Vol.36 (18), p.e2311159-n/a

2024

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High‐Throughput Calculations for Screening d‐ and p‐Block Single‐Atom Catalysts toward Li2S/Na2S Decomposition Guided by Facile Descriptor beyond Brønsted–Evans–Polanyi Relationship

Small (Weinheim an der Bergstrasse, Germany), 2024-01, Vol.20 (1), p.n/a

2024

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Data‐Driven Screening of Pivotal Subunits in Edge‐Anchored Single Atom Catalysts for Oxygen Reactions

Advanced functional materials, 2024-07, Vol.34 (28), p.n/a

2024

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Rapid Discovery of Ferroelectric Photovoltaic Perovskites and Material Descriptors via Machine Learning

Small methods, 2019-11, Vol.3 (11), p.n/a

2019

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Computational thermodynamic study of SiC chemical vapor deposition from MTS‐H2

Journal of the American Ceramic Society, 2021-07, Vol.104 (7), p.3726-3737

2021

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Pushing the Limits of Heat Conduction in Covalent Organic Frameworks Through High‐Throughput Screening of Their Thermal Conductivity

Small (Weinheim an der Bergstrasse, Germany), 2024-08, Vol.20 (32), p.e2401702-n/a

2024

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Chemical Rules for Stacked Kagome and Honeycomb Topological Semimetals

Advanced materials (Weinheim), 2024-04, Vol.36 (15), p.e2309803-n/a

2024

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High‐throughput first‐principle calculations of the structural, mechanical, and electronic properties of cubic XTiO3 (X = Ca, Sr, Ba, Pb) ceramics under high pressure

International journal of quantum chemistry, 2020-05, Vol.120 (10), p.n/a

2020

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The search for high entropy alloys: A high-throughput ab-initio approach

Acta materialia, 2018-10, Vol.159, p.364-383

2018

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Band structure diagram paths based on crystallography

Computational materials science, 2017-02, Vol.128, p.140-184

2017

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ALKEMIE: An intelligent computational platform for accelerating materials discovery and design

Computational materials science, 2021-01, Vol.186, p.110064, Article 110064

2021

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PAOFLOW: A utility to construct and operate on ab initio Hamiltonians from the projections of electronic wavefunctions on atomic orbital bases, including characterization of topological materials

Computational materials science, 2018-02, Vol.143, p.462-472

2018

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High-throughput identification of highly active and selective single-atom catalysts for electrochemical ammonia synthesis through nitrate reduction

Nano energy, 2022-09, Vol.100, p.107517, Article 107517

2022

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High-throughput screening of transition metal single atom catalysts anchored on molybdenum disulfide for nitrogen fixation

Nano energy, 2020-02, Vol.68, p.104304, Article 104304

2020

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AFLOWπ: A minimalist approach to high-throughput ab initio calculations including the generation of tight-binding hamiltonians

Computational materials science, 2017-08, Vol.136, p.76-84

2017

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Advanced modeling of materials with PAOFLOW 2.0: New features and software design

Computational materials science, 2021-12, Vol.200, p.110828, Article 110828

2021

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Integrating data mining and machine learning to discover high-strength ductile titanium alloys

Acta materialia, 2021-01, Vol.202, p.211-221

2021

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Stable novel silicon allotropes in space group P2/m with various band gap structures by high-throughput screening

Computational materials science, 2024-10, Vol.245, Article 113302

2024

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A new proximate structure for the APB (111) in L12 compounds

Scripta materialia, 2020-06, Vol.182, p.38-42

2020

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Machine‐Learning‐Assisted Determination of the Global Zero‐Temperature Phase Diagram of Materials

Advanced materials (Weinheim), 2023-06, Vol.35 (22), p.e2210788-n/a

2023

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High-Throughput Screening of a Single-Atom Alloy for Electroreduction of Dinitrogen to Ammonia

ACS applied materials & interfaces, 2021-04, Vol.13 (14), p.16336-16344

2021

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Nature of the Active Sites of Copper Zinc Catalysts for Carbon Dioxide Electroreduction

Angewandte Chemie International Edition, 2022-05, Vol.61 (22), p.e202201913-n/a

International ed. in English, 2022

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High‐Throughput Computational Screening of All‐MXene Metal–Semiconductor Junctions for Schottky‐Barrier‐Free Contacts with Weak Fermi‐Level Pinning

Sampling the Materials Space for Conventional Superconducting Compounds

Simulation and design of energy materials accelerated by machine learning

Harnessing High‐Throughput Computational Methods to Accelerate the Discovery of Optimal Proton Conductors for High‐Performance and Durable Protonic Ceramic Electrochemical Cells

High‐Throughput Calculations for Screening d‐ and p‐Block Single‐Atom Catalysts toward Li2S/Na2S Decomposition Guided by Facile Descriptor beyond Brønsted–Evans–Polanyi Relationship

Data‐Driven Screening of Pivotal Subunits in Edge‐Anchored Single Atom Catalysts for Oxygen Reactions

Rapid Discovery of Ferroelectric Photovoltaic Perovskites and Material Descriptors via Machine Learning

Computational thermodynamic study of SiC chemical vapor deposition from MTS‐H2

Pushing the Limits of Heat Conduction in Covalent Organic Frameworks Through High‐Throughput Screening of Their Thermal Conductivity

Chemical Rules for Stacked Kagome and Honeycomb Topological Semimetals

High‐throughput first‐principle calculations of the structural, mechanical, and electronic properties of cubic XTiO3 (X = Ca, Sr, Ba, Pb) ceramics under high pressure

The search for high entropy alloys: A high-throughput ab-initio approach

Band structure diagram paths based on crystallography

ALKEMIE: An intelligent computational platform for accelerating materials discovery and design

PAOFLOW: A utility to construct and operate on ab initio Hamiltonians from the projections of electronic wavefunctions on atomic orbital bases, including characterization of topological materials

High-throughput identification of highly active and selective single-atom catalysts for electrochemical ammonia synthesis through nitrate reduction

High-throughput screening of transition metal single atom catalysts anchored on molybdenum disulfide for nitrogen fixation

AFLOWπ: A minimalist approach to high-throughput ab initio calculations including the generation of tight-binding hamiltonians

Advanced modeling of materials with PAOFLOW 2.0: New features and software design

Integrating data mining and machine learning to discover high-strength ductile titanium alloys

Stable novel silicon allotropes in space group P2/m with various band gap structures by high-throughput screening

A new proximate structure for the APB (111) in L12 compounds

Machine‐Learning‐Assisted Determination of the Global Zero‐Temperature Phase Diagram of Materials

High-Throughput Screening of a Single-Atom Alloy for Electroreduction of Dinitrogen to Ammonia

Nature of the Active Sites of Copper Zinc Catalysts for Carbon Dioxide Electroreduction

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