Two-dimensional materials from high-throughput computational exfoliation of experimentally known compounds

Breakdown of Optical Phonons’ Splitting in Two-Dimensional Materials

(2017) Thibault Sohier et al.   NANO LETTERS

Data Mining for New Two- and One-Dimensional Weakly Bonded Solids and Lattice-Commensurate Heterostructures

(2017) Gowoon Cheon et al.   NANO LETTERS

Condensed-matter physics: Magnetism in flatland

(2017) Nitin Samarth   NATURE

Discovery of intrinsic ferromagnetism in two-dimensional van der Waals crystals

(2017) Cheng Gong et al.   NATURE

Layer-dependent ferromagnetism in a van der Waals crystal down to the monolayer limit

(2017) Bevin Huang et al.   NATURE

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

(2017) Michael Ashton et al.   PHYSICAL REVIEW LETTERS

AiiDA: automated interactive infrastructure and database for computational science

(2016) Giovanni Pizzi et al.   COMPUTATIONAL MATERIALS SCIENCE

Band inversion and topological aspects in a TiNI monolayer

(2016) Aizhu Wang et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Reproducibility in density functional theory calculations of solids

(2016) K. Lejaeghere et al.   SCIENCE

COD::CIF::Parser: an error-correcting CIF parser for the Perl language

(2016) Andrius Merkys et al.   JOURNAL OF APPLIED CRYSTALLOGRAPHY

Computational predictions of energy materials using density functional theory

(2016) Anubhav Jain et al.   Nature Reviews Materials

Two-dimensional semiconductors for transistors

(2016) Manish Chhowalla et al.   Nature Reviews Materials

Optimization algorithm for the generation of ONCV pseudopotentials

(2015) Martin Schlipf et al.   COMPUTER PHYSICS COMMUNICATIONS

Computational 2D Materials Database: Electronic Structure of Transition-Metal Dichalcogenides and Oxides

(2015) Filip A. Rasmussen et al.   Journal of Physical Chemistry C

van der Waals forces in density functional theory: a review of the vdW-DF method

(2015) Kristian Berland et al.   REPORTS ON PROGRESS IN PHYSICS

An atlas of two-dimensional materials

(2014) Pere Miró et al.   CHEMICAL SOCIETY REVIEWS

Accurate projected augmented wave (PAW) datasets for rare-earth elements (RE=La–Lu)

(2014) M. Topsakal et al.   COMPUTATIONAL MATERIALS SCIENCE

Pseudopotentials periodic table: From H to Pu

(2014) Andrea Dal Corso   COMPUTATIONAL MATERIALS SCIENCE

An updated version of wannier90: A tool for obtaining maximally-localised Wannier functions

(2014) Arash A. Mostofi et al.   COMPUTER PHYSICS COMMUNICATIONS

Testing several recent van der Waals density functionals for layered structures

(2014) Torbjörn Björkman   JOURNAL OF CHEMICAL PHYSICS

One-dimensional topological edge states of bismuth bilayers

(2014) Ilya K. Drozdov et al.   Nature Physics

Quasi-2D Cu2S Crystals on Graphene: In-situ Growth and ab-initio Calculations

(2014) Ferdaous Ben Romdhane et al.   Small

Progress, Challenges, and Opportunities in Two-Dimensional Materials Beyond Graphene

(2013) Sheneve Z. Butler et al.   ACS Nano

Pseudopotentials for high-throughput DFT calculations

(2013) Kevin F. Garrity et al.   COMPUTATIONAL MATERIALS SCIENCE

Error Estimates for Solid-State Density-Functional Theory Predictions: An Overview by Means of the Ground-State Elemental Crystals

(2013) K. Lejaeghere et al.   CRITICAL REVIEWS IN SOLID STATE AND MATERIALS SCIENCES

A cartography of the van der Waals territories

(2013) Santiago Alvarez   DALTON TRANSACTIONS

Materials Design and Discovery with High-Throughput Density Functional Theory: The Open Quantum Materials Database (OQMD)

(2013) James E. Saal et al.   JOM

Norm-conserving pseudopotentials with chemical accuracy compared to all-electron calculations

(2013) Alex Willand et al.   JOURNAL OF CHEMICAL PHYSICS

Van der Waals heterostructures

(2013) A. K. Geim et al.   NATURE

The high-throughput highway to computational materials design

(2013) Stefano Curtarolo et al.   NATURE MATERIALS

Evolution of crystal structures in metallic elements

(2013) Atsushi Togo et al.   PHYSICAL REVIEW B

Optimized norm-conserving Vanderbilt pseudopotentials

(2013) D. R. Hamann   PHYSICAL REVIEW B

Nonlocal van der Waals density functional made simple and efficient

(2013) Riccardo Sabatini et al.   PHYSICAL REVIEW B

Liquid Exfoliation of Layered Materials

(2013) V. Nicolosi et al.   SCIENCE

Commentary: The Materials Project: A materials genome approach to accelerating materials innovation

(2013) Anubhav Jain et al.   APL Materials

Generating derivative structures at a fixed concentration

(2012) Gus L.W. Hart et al.   COMPUTATIONAL MATERIALS SCIENCE

Python Materials Genomics (pymatgen): A robust, open-source python library for materials analysis

(2012) Shyue Ping Ong et al.   COMPUTATIONAL MATERIALS SCIENCE

van der Waals density functional for solids

(2012) Torbjörn Björkman   PHYSICAL REVIEW B

van der Waals Bonding in Layered Compounds from Advanced Density-Functional First-Principles Calculations

(2012) T. Björkman et al.   PHYSICAL REVIEW LETTERS

Evaluation of Tavorite-Structured Cathode Materials for Lithium-Ion Batteries Using High-Throughput Computing

(2011) Tim Mueller et al.   CHEMISTRY OF MATERIALS

Single-layer MoS2 transistors

(2011) B. Radisavljevic et al.   Nature Nanotechnology

Crystallography Open Database (COD): an open-access collection of crystal structures and platform for world-wide collaboration

(2011) Saulius Gražulis et al.   NUCLEIC ACIDS RESEARCH

Nonlocal van der Waals density functional: The simpler the better

(2010) Oleg A. Vydrov et al.   JOURNAL OF CHEMICAL PHYSICS

Van der Waals density functional: An appropriate exchange functional

(2010) Valentino R. Cooper   PHYSICAL REVIEW B

Comparative van der Waals density-functional study of graphene on metal surfaces

(2010) Ikutaro Hamada et al.   PHYSICAL REVIEW B

QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials

(2009) Paolo Giannozzi et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Nonlocal van der Waals Density Functional Made Simple

(2009) Oleg A. Vydrov et al.   PHYSICAL REVIEW LETTERS

Data mining and accelerated electronic structure theory as a tool in the search for new functional materials

(2008) C. Ortiz et al.   COMPUTATIONAL MATERIALS SCIENCE

Covalent radii revisited

(2008) Beatriz Cordero et al.   DALTON TRANSACTIONS

First-Principles Prediction of Thermodynamically Reversible Hydrogen Storage Reactions in the Li-Mg-Ca-B-H System

(2008) V. Ozolins et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY