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Single-Layer Group-III Monochalcogenide Photocatalysts for Water Splitting

Chemistry of materials, 2013-08, Vol.25 (15), p.3232-3238

2013

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Computational Search for Single-Layer Transition-Metal Dichalcogenide Photocatalysts

Journal of physical chemistry. C, 2013-10, Vol.117 (40), p.20440-20445

2013

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Topology-Scaling Identification of Layered Solids and Stable Exfoliated 2D Materials

Physical review letters, 2017-03, Vol.118 (10), p.106101-106101, Article 106101

2017

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Computational prediction of two-dimensional group-IV mono-chalcogenides

Applied physics letters, 2014-07, Vol.105 (4)

2014

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Implicit self-consistent electrolyte model in plane-wave density-functional theory

The Journal of chemical physics, 2019-12, Vol.151 (23), p.234101-234101

2019

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Implicit solvation model for density-functional study of nanocrystal surfaces and reaction pathways

The Journal of chemical physics, 2014-02, Vol.140 (8), p.084106-084106

2014

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Ab Initio Prediction of Piezoelectricity in Two-Dimensional Materials

ACS nano, 2015-10, Vol.9 (10), p.9885-9891

2015

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Computational Screening of 2D Materials for Photocatalysis

The journal of physical chemistry letters, 2015-03, Vol.6 (6), p.1087-1098

2015

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Computational discovery of single-layer III-V materials

Physical review. B, Condensed matter and materials physics, 2013-04, Vol.87 (16), Article 165415

2013

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Synthesis of borophane polymorphs through hydrogenation of borophene

Science (American Association for the Advancement of Science), 2021-03, Vol.371 (6534), p.1143-1148

2021

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Computational characterization of lightweight multilayer MXene Li-ion battery anodes

Applied physics letters, 2016-01, Vol.108 (2)

2016

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Predicted Surface Composition and Thermodynamic Stability of MXenes in Solution

Journal of physical chemistry. C, 2016-02, Vol.120 (6), p.3550-3556

2016

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Accuracy of exchange-correlation functionals and effect of solvation on the surface energy of copper

Physical review. B, Condensed matter and materials physics, 2013-06, Vol.87 (24), Article 245402

2013

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Computational discovery and characterization of polymorphic two-dimensional IV–V materials

Applied physics letters, 2016-11, Vol.109 (19)

2016

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Predicting Nanocrystal Shape through Consideration of Surface-Ligand Interactions

ACS nano, 2012-03, Vol.6 (3), p.2118-2127

2012

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Density functional theory study of the electrochemical interface between a Pt electrode and an aqueous electrolyte using an implicit solvent method

The Journal of chemical physics, 2015-06, Vol.142 (23), p.234107-234107

2015

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A grand canonical genetic algorithm for the prediction of multi-component phase diagrams and testing of empirical potentials

Journal of physics. Condensed matter, 2013-12, Vol.25 (49), p.495401-495401

2013

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Computational Study of Low Interlayer Friction in Tin+1Cn (n = 1, 2, and 3) MXene

ACS applied materials & interfaces, 2017-10, Vol.9 (39), p.34467-34479

2017

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Computational prediction and characterization of single-layer CrS2

Applied physics letters, 2014-01, Vol.104 (2)

2014

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Softened Elastic Response and Unzipping in Chemical Vapor Deposition Graphene Membranes

Nano letters, 2011-06, Vol.11 (6), p.2259-2263

2011

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Data-augmentation for graph neural network learning of the relaxed energies of unrelaxed structures

npj computational materials, 2022-09, Vol.8 (1), p.1-7, Article 211

2022

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ReaxFF molecular dynamics simulations on lithiated sulfur cathode materials

Physical chemistry chemical physics : PCCP, 2015-01, Vol.17 (5), p.3383-3393

2015

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Solid–Solid Phase Transformations Induced through Cation Exchange and Strain in 2D Heterostructured Copper Sulfide Nanocrystals

Nano letters, 2014-12, Vol.14 (12), p.7090-7099

2014

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van der Waals Epitaxial Growth of Graphene on Sapphire by Chemical Vapor Deposition without a Metal Catalyst

ACS nano, 2013-01, Vol.7 (1), p.385-395

2013

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Three-Dimensionally Isotropic Negative Refractive Index Materials from Block Copolymer Self-Assembled Chiral Gyroid Networks

Angewandte Chemie (International ed.), 2011-12, Vol.50 (50), p.11985-11989

International ed. in English, 2011

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Single-Layer Group-III Monochalcogenide Photocatalysts for Water Splitting

Computational Search for Single-Layer Transition-Metal Dichalcogenide Photocatalysts

Topology-Scaling Identification of Layered Solids and Stable Exfoliated 2D Materials

Computational prediction of two-dimensional group-IV mono-chalcogenides

Implicit self-consistent electrolyte model in plane-wave density-functional theory

Implicit solvation model for density-functional study of nanocrystal surfaces and reaction pathways

Ab Initio Prediction of Piezoelectricity in Two-Dimensional Materials

Computational Screening of 2D Materials for Photocatalysis

Computational discovery of single-layer III-V materials

Synthesis of borophane polymorphs through hydrogenation of borophene

Computational characterization of lightweight multilayer MXene Li-ion battery anodes

Predicted Surface Composition and Thermodynamic Stability of MXenes in Solution

Accuracy of exchange-correlation functionals and effect of solvation on the surface energy of copper

Computational discovery and characterization of polymorphic two-dimensional IV–V materials

Predicting Nanocrystal Shape through Consideration of Surface-Ligand Interactions

Density functional theory study of the electrochemical interface between a Pt electrode and an aqueous electrolyte using an implicit solvent method

A grand canonical genetic algorithm for the prediction of multi-component phase diagrams and testing of empirical potentials

Computational Study of Low Interlayer Friction in Tin+1Cn (n = 1, 2, and 3) MXene

Computational prediction and characterization of single-layer CrS2

Softened Elastic Response and Unzipping in Chemical Vapor Deposition Graphene Membranes

Data-augmentation for graph neural network learning of the relaxed energies of unrelaxed structures

ReaxFF molecular dynamics simulations on lithiated sulfur cathode materials

Solid–Solid Phase Transformations Induced through Cation Exchange and Strain in 2D Heterostructured Copper Sulfide Nanocrystals

van der Waals Epitaxial Growth of Graphene on Sapphire by Chemical Vapor Deposition without a Metal Catalyst

Three-Dimensionally Isotropic Negative Refractive Index Materials from Block Copolymer Self-Assembled Chiral Gyroid Networks

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