Computational design of moiré assemblies aided by artificial intelligence

Closed-loop optimization of fast-charging protocols for batteries with machine learning

(2020) Peter M. Attia et al.   NATURE

Ultraheavy and Ultrarelativistic Dirac Quasiparticles in Sandwiched Graphenes

(2020) Stephen Carr et al.   NANO LETTERS

Electronic structure calculations of twisted multi-layer graphene superlattices

(2020) Georgios A Tritsaris et al.   2D Materials

LAN: A Materials Notation for Two-Dimensional Layered Assemblies

(2020) Georgios A. Tritsaris et al.   Journal of Chemical Information and Modeling

A mobile robotic chemist

(2020) Benjamin Burger et al.   NATURE

Correlated electronic phases in twisted bilayer transition metal dichalcogenides

(2020) Lei Wang et al.   NATURE MATERIALS

Flat bands in twisted bilayer transition metal dichalcogenides

(2020) Zhiming Zhang et al.   Nature Physics

Electronic-structure methods for twisted moiré layers

(2020) Stephen Carr et al.   Nature Reviews Materials

Twisted Trilayer Graphene: A Precisely Tunable Platform for Correlated Electrons

(2020) Ziyan Zhu et al.   PHYSICAL REVIEW LETTERS

In situ nanoscale imaging of moiré superlattices in twisted van der Waals heterostructures

(2020) Yue Luo et al.   Nature Communications

Data-driven studies of magnetic two-dimensional materials

(2020) Trevor David Rhone et al.   Scientific Reports

Theory of tunable flux lattices in the homobilayer moiré of twisted and uniformly strained transition metal dichalcogenides

(2020) Dawei Zhai et al.   Physical Review Materials

On-the-fly closed-loop materials discovery via Bayesian active learning

(2020) A. Gilad Kusne et al.   Nature Communications

Structure prediction drives materials discovery

(2019) Artem R. Oganov et al.   Nature Reviews Materials

Spectroscopic signatures of many-body correlations in magic-angle twisted bilayer graphene

(2019) Yonglong Xie et al.   NATURE

Electronic correlations in twisted bilayer graphene near the magic angle

(2019) Youngjoon Choi et al.   Nature Physics

Exploring Two-Dimensional Materials Thermodynamic Stability via Machine Learning

(2019) Gabriel R. Schleder et al.   ACS Applied Materials & Interfaces

First-principles study of coupled effect of ripplocations and S-vacancies in MoS2

(2019) Georgios A. Tritsaris et al.   JOURNAL OF APPLIED PHYSICS

Twists and the Electronic Structure of Graphitic Materials

(2019) Tommaso Cea et al.   NANO LETTERS

Theory of correlated insulating behaviour and spin-triplet superconductivity in twisted double bilayer graphene

(2019) Jong Yeon Lee et al.   Nature Communications

Unconventional superconductivity in magic-angle graphene superlattices

(2018) Yuan Cao et al.   NATURE

Autonomous robotic searching and assembly of two-dimensional crystals to build van der Waals superlattices

(2018) Satoru Masubuchi et al.   Nature Communications

The computational 2D materials database: High-throughput modeling and discovery of atomically thin crystals

(2018) Sten Haastrup et al.   2D Materials

A library of atomically thin metal chalcogenides

(2018) Jiadong Zhou et al.   NATURE

Correlated insulator behaviour at half-filling in magic-angle graphene superlattices

(2018) Yuan Cao et al.   NATURE

Ultraflatbands and Shear Solitons in Moiré Patterns of Twisted Bilayer Transition Metal Dichalcogenides

(2018) Mit H. Naik et al.   PHYSICAL REVIEW LETTERS

Active learning for accelerated design of layered materials

(2018) Lindsay Bassman et al.   npj Computational Materials

High-throughput Identification and Characterization of Two-dimensional Materials using Density functional theory

(2017) Kamal Choudhary et al.   Scientific Reports

AiiDA: automated interactive infrastructure and database for computational science

(2016) Giovanni Pizzi et al.   COMPUTATIONAL MATERIALS SCIENCE

Perturbation theory for weakly coupled two-dimensional layers

(2016) Georgios A. Tritsaris et al.   JOURNAL OF MATERIALS RESEARCH

Direct Measurement of the Tunable Electronic Structure of Bilayer MoS2 by Interlayer Twist

(2016) Po-Chun Yeh et al.   NANO LETTERS

Low-Frequency Interlayer Raman Modes to Probe Interface of Twisted Bilayer MoS2

(2016) Shengxi Huang et al.   NANO LETTERS

2D materials and van der Waals heterostructures

(2016) K. S. Novoselov et al.   SCIENCE

FireWorks: a dynamic workflow system designed for high-throughput applications

(2015) Anubhav Jain et al.   CONCURRENCY AND COMPUTATION-PRACTICE & EXPERIENCE

Granular superconductivity below 5 K in SPI-II pyrolytic graphite

(2015) Ana Ballestar et al.   PHYSICAL REVIEW B

Ab initiotight-binding Hamiltonian for transition metal dichalcogenides

(2015) Shiang Fang et al.   PHYSICAL REVIEW B

Graphene/MoS2Heterostructures for Ultrasensitive Detection of DNA Hybridisation

(2014) Phan Thi Kim Loan et al.   ADVANCED MATERIALS

Photovoltaic Effect in an Electrically Tunable van der Waals Heterojunction

(2014) Marco M. Furchi et al.   NANO LETTERS

Atomic corrugation and electron localization due to Moiré patterns in twisted bilayer graphenes

(2014) Kazuyuki Uchida et al.   PHYSICAL REVIEW B

Flexible and Transparent MoS2 Field-Effect Transistors on Hexagonal Boron Nitride-Graphene Heterostructures

(2013) Gwan-Hyoung Lee et al.   ACS Nano

Granular superconductivity at room temperature in bulk highly oriented pyrolytic graphite samples

(2013) T. Scheike et al.   CARBON

Hofstadter’s butterfly and the fractal quantum Hall effect in moiré superlattices

(2013) C. R. Dean et al.   NATURE

Van der Waals heterostructures

(2013) A. K. Geim et al.   NATURE

Strain solitons and topological defects in bilayer graphene

(2013) J. S. Alden et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Massive Dirac Fermions and Hofstadter Butterfly in a van der Waals Heterostructure

(2013) B. Hunt et al.   SCIENCE

CALYPSO: A method for crystal structure prediction

(2012) Yanchao Wang et al.   COMPUTER PHYSICS COMMUNICATIONS

Maximally localized Wannier functions: Theory and applications

(2012) Nicola Marzari et al.   REVIEWS OF MODERN PHYSICS

Moire bands in twisted double-layer graphene

(2011) R. Bistritzer et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA