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Coincidence Lattices of 2D Crystals: Heterostructure Predictions and Applications

Journal of physical chemistry. C, 2016-05, Vol.120 (20), p.10895-10908

2016

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Thermodynamics and electronic structure of adsorbed and intercalated plumbene in graphene/hexagonal SiC heterostructures

Scientific reports, 2024-02, Vol.14 (1), p.2947-2947, Article 2947

2024

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Deposition of topological silicene, germanene and stanene on graphene-covered SiC substrates

Scientific reports, 2017-11, Vol.7 (1), p.15700-7, Article 15700

2017

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Tuning Electronic Properties and Band Alignments of Phosphorene Combined With MoSe2 and WSe2

Journal of physical chemistry. C, 2017-02, Vol.121 (7), p.3862-3869

2017

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Trends on band alignments: Validity of Anderson's rule in SnS2- and SnSe2-based van der Waals heterostructures

Physical review. B, 2018-04, Vol.97 (16)

2018

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Coincidence Lattices and Interlayer Twist in van der Waals Heterostructures: Application of the Coincidence Lattice Method on hBN/MoSe2 Heterobilayer Systems

Journal of electronic materials, 2017-07, Vol.46 (7), p.3910-3916

2017

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Tuning Electronic Properties and Band Alignments of Phosphorene Combined With MoSe 2 and WSe 2

Journal of physical chemistry. C, 2017-02, Vol.121 (7), p.3862-3869

2017

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Coincidence Lattices and Interlayer Twist in van der Waals Heterostructures: Application of the Coincidence Lattice Method on $$\hbox {hBN/MoSe}_2$$ hBN/MoSe 2 Heterobilayer Systems

Journal of electronic materials, 2017-07, Vol.46 (7), p.3910-3916

2017

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Charge qubit in van der Waals heterostructures

Physical review. B, 2019-09, Vol.100 (12), Article 121406

2019

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Trends on band alignments: Validity of Anderson's rule in SnS 2 - and SnSe 2 -based van der Waals heterostructures

Physical review. B, 2018-04, Vol.97 (16), Article 165402

2018

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mkite: A distributed computing platform for high-throughput materials simulations

Computational materials science, 2023-10, Vol.230 (C), p.112439, Article 112439

Schwalbe-Koda, Daniel

2023

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Tunable CHA/AEI Zeolite Intergrowths with A Priori Biselective Organic Structure‐Directing Agents: Controlling Enrichment and Implications for Selective Catalytic Reduction of NOx

Angewandte Chemie (International ed.), 2022-07, Vol.61 (28), p.e202201837-n/a

International ed. in English, 2022

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Differentiable sampling of molecular geometries with uncertainty-based adversarial attacks

Nature communications, 2021-08, Vol.12 (1), p.5104-5104, Article 5104

2021

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Loss of Interleukin-10 Signaling and Infantile Inflammatory Bowel Disease: Implications for Diagnosis and Therapy

Gastroenterology (New York, N.Y. 1943), 2012-08, Vol.143 (2), p.347-355

2012

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Rapid, reversible activation of AgRP neurons drives feeding behavior in mice

The Journal of clinical investigation, 2011-04, Vol.121 (4), p.1424-1428

2011

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Benchmarking binding energy calculations for organic structure-directing agents in pure-silica zeolites

The Journal of chemical physics, 2021-05, Vol.154 (17), p.174109-174109

2021

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Graph similarity drives zeolite diffusionless transformations and intergrowth

Nature materials, 2019-11, Vol.18 (11), p.1177-1181

2019

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Approaching enzymatic catalysis with zeolites or how to select one reaction mechanism competing with others

Nature communications, 2023-05, Vol.14 (1), p.2878-2878, Article 2878

2023

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A priori control of zeolite phase competition and intergrowth with high-throughput simulations

Science (American Association for the Advancement of Science), 2021-10, Vol.374 (6565), p.308-315

2021

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Discovering Relationships between OSDAs and Zeolites through Data Mining and Generative Neural Networks

ACS central science, 2021-05, Vol.7 (5), p.858-867

2021

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Data efficiency and extrapolation trends in neural network interatomic potentials

Machine learning: science and technology, 2023-09, Vol.4 (3), p.35031

2023

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Temperature-transferable coarse-graining of ionic liquids with dual graph convolutional neural networks

The Journal of chemical physics, 2020-10, Vol.153 (16), p.164501-164501

2020

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Supramolecular Recognition in Crystalline Nanocavities through Monte Carlo and Voronoi Network Algorithms

Journal of physical chemistry. C, 2021-02, Vol.125 (5), p.3009-3017

2021

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Active learning accelerates ab initio molecular dynamics on reactive energy surfaces

Chem, 2021-03, Vol.7 (3), p.738-751

2021

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Generative Models for Automatic Chemical Design

Machine Learning Meets Quantum Physics, p.445-467

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Coincidence Lattices of 2D Crystals: Heterostructure Predictions and Applications

Thermodynamics and electronic structure of adsorbed and intercalated plumbene in graphene/hexagonal SiC heterostructures

Deposition of topological silicene, germanene and stanene on graphene-covered SiC substrates

Tuning Electronic Properties and Band Alignments of Phosphorene Combined With MoSe2 and WSe2

Trends on band alignments: Validity of Anderson's rule in SnS2- and SnSe2-based van der Waals heterostructures

Coincidence Lattices and Interlayer Twist in van der Waals Heterostructures: Application of the Coincidence Lattice Method on hBN/MoSe2 Heterobilayer Systems

Tuning Electronic Properties and Band Alignments of Phosphorene Combined With MoSe 2 and WSe 2

Coincidence Lattices and Interlayer Twist in van der Waals Heterostructures: Application of the Coincidence Lattice Method on $$\hbox {hBN/MoSe}_2$$ hBN/MoSe 2 Heterobilayer Systems

Charge qubit in van der Waals heterostructures

Trends on band alignments: Validity of Anderson's rule in SnS 2 - and SnSe 2 -based van der Waals heterostructures

mkite: A distributed computing platform for high-throughput materials simulations

Tunable CHA/AEI Zeolite Intergrowths with A Priori Biselective Organic Structure‐Directing Agents: Controlling Enrichment and Implications for Selective Catalytic Reduction of NOx

Differentiable sampling of molecular geometries with uncertainty-based adversarial attacks

Loss of Interleukin-10 Signaling and Infantile Inflammatory Bowel Disease: Implications for Diagnosis and Therapy

Rapid, reversible activation of AgRP neurons drives feeding behavior in mice

Benchmarking binding energy calculations for organic structure-directing agents in pure-silica zeolites

Graph similarity drives zeolite diffusionless transformations and intergrowth

Approaching enzymatic catalysis with zeolites or how to select one reaction mechanism competing with others

A priori control of zeolite phase competition and intergrowth with high-throughput simulations

Discovering Relationships between OSDAs and Zeolites through Data Mining and Generative Neural Networks

Data efficiency and extrapolation trends in neural network interatomic potentials

Temperature-transferable coarse-graining of ionic liquids with dual graph convolutional neural networks

Supramolecular Recognition in Crystalline Nanocavities through Monte Carlo and Voronoi Network Algorithms

Active learning accelerates ab initio molecular dynamics on reactive energy surfaces

Generative Models for Automatic Chemical Design

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