AiiDA 1.0, a scalable computational infrastructure for automated reproducible workflows and data provenance

Automated high-throughput Wannierisation

(2020) Valerio Vitale et al.   npj Computational Materials

Materials Cloud, a platform for open computational science

(2020) Leopold Talirz et al.   Scientific Data

Many-body perturbation theory calculations using the yambo code

(2019) D Sangalli et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Electronic and optical properties of doped TiO2 by many-body perturbation theory

(2019) Michael O. Atambo et al.   PHYSICAL REVIEW MATERIALS

On-surface synthesis and characterization of individual polyacetylene chains

(2019) Shiyong Wang et al.   Nature Chemistry

Design and Synthesis of Ir/Ru Pyrochlore Catalysts for the Oxygen Evolution Reaction Based on Their Bulk Thermodynamic Properties

(2019) Daniel F. Abbott et al.   ACS Applied Materials & Interfaces

Wannier90 as a community code: new features and applications

(2019) Giovanni Pizzi et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Interface Engineered Room‐Temperature Ferromagnetic Insulating State in Ultrathin Manganite Films

(2019) Weiwei Li et al.   Advanced Science

On-Surface Synthesis and Characterization of Triply Fused Porphyrin-Graphene Nanoribbon Hybrids

(2019) Luis M. Mateo et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Topological frustration induces unconventional magnetism in a nanographene

(2019) Shantanu Mishra et al.   Nature Nanotechnology

In Silico Design of 2D and 3D Covalent Organic Frameworks for Methane Storage Applications

(2018) Rocío Mercado et al.   CHEMISTRY OF MATERIALS

Simple data and workflow management with the signac framework

(2018) Carl S. Adorf et al.   COMPUTATIONAL MATERIALS SCIENCE

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

(2018) Nicolas Mounet et al.   Nature Nanotechnology

Quantum-mechanical condensed matter simulations with CRYSTAL

(2018) Roberto Dovesi et al.   Wiley Interdisciplinary Reviews-Computational Molecular Science

Engineering of robust topological quantum phases in graphene nanoribbons

(2018) Oliver Gröning et al.   NATURE

Precision and efficiency in solid-state pseudopotential calculations

(2018) Gianluca Prandini et al.   npj Computational Materials

The atomic simulation environment—a Python library for working with atoms

(2017) Ask Hjorth Larsen et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

A posteriori metadata from automated provenance tracking: integration of AiiDA and TCOD

(2017) Andrius Merkys et al.   Journal of Cheminformatics

AiiDA: automated interactive infrastructure and database for computational science

(2016) Giovanni Pizzi et al.   COMPUTATIONAL MATERIALS SCIENCE

Reproducibility: A tragedy of errors

(2016) David B. Allison et al.   NATURE

The FAIR Guiding Principles for scientific data management and stewardship

(2016) Mark D. Wilkinson et al.   Scientific Data

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

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

RASPA: molecular simulation software for adsorption and diffusion in flexible nanoporous materials

(2015) David Dubbeldam et al.   MOLECULAR SIMULATION

Accurate and efficient linear scaling DFT calculations with universal applicability

(2015) Stephan Mohr et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

First principles phonon calculations in materials science

(2015) Atsushi Togo et al.   SCRIPTA MATERIALIA

The Open Quantum Materials Database (OQMD): assessing the accuracy of DFT formation energies

(2015) Scott Kirklin et al.   npj Computational Materials

Launching the Theoretical Crystallography Open Database

(2015) Saulius Gražulis et al.   Acta Crystallographica A-Foundation and Advances

cp2k: atomistic simulations of condensed matter systems

(2013) Jürg Hutter et al.   Wiley Interdisciplinary Reviews-Computational Molecular Science

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

(2013) Anubhav Jain et al.   APL Materials

AFLOW: An automatic framework for high-throughput materials discovery

(2012) Stefano Curtarolo 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

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

Reproducible Research in Computational Science

(2011) R. D. Peng   SCIENCE

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

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

Repeatability of published microarray gene expression analyses

(2009) John P A Ioannidis et al.   NATURE GENETICS