AFLOW-SYM: platform for the complete, automatic and self-consistent symmetry analysis of crystals

High throughput combinatorial method for fast and robust prediction of lattice thermal conductivity

(2017) Pinku Nath et al.   SCRIPTA MATERIALIA

An efficient and accurate framework for calculating lattice thermal conductivity of solids: AFLOW—AAPL Automatic Anharmonic Phonon Library

(2017) Jose J. Plata et al.   npj Computational Materials

Combining the AFLOW GIBBS and elastic libraries to efficiently and robustly screen thermomechanical properties of solids

(2017) Cormac Toher et al.   PHYSICAL REVIEW MATERIALS

Modeling Off-Stoichiometry Materials with a High-Throughput Ab-Initio Approach

(2016) Kesong Yang et al.   CHEMISTRY OF MATERIALS

High-throughput prediction of finite-temperature properties using the quasi-harmonic approximation

(2016) Pinku Nath et al.   COMPUTATIONAL MATERIALS SCIENCE

Spin-rotation symmetry breaking in the superconducting state of Cu x Bi2Se3

(2016) K. Matano et al.   Nature Physics

Spectral descriptors for bulk metallic glasses based on the thermodynamics of competing crystalline phases

(2016) Eric Perim et al.   Nature Communications

The Cambridge Structural Database

(2016) Colin R. Groom et al.   Acta Crystallographica Section B-Structural Science Crystal Engineering and Materials

Nanograined Half-Heusler Semiconductors as Advanced Thermoelectrics: An Ab Initio High-Throughput Statistical Study

(2014) Jesús Carrete et al.   ADVANCED FUNCTIONAL MATERIALS

A RESTful API for exchanging materials data in the AFLOWLIB.org consortium

(2014) Richard H. Taylor et al.   COMPUTATIONAL MATERIALS SCIENCE

High-throughput computational screening of thermal conductivity, Debye temperature, and Grüneisen parameter using a quasiharmonic Debye model

(2014) Cormac Toher et al.   PHYSICAL REVIEW B

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

(2013) James E. Saal et al.   JOM

The high-throughput highway to computational materials design

(2013) Stefano Curtarolo et al.   NATURE MATERIALS

AFLOW: An automatic framework for high-throughput materials discovery

(2012) Stefano Curtarolo et al.   COMPUTATIONAL MATERIALS SCIENCE

A high-throughput infrastructure for density functional theory calculations

(2011) Anubhav Jain et al.   COMPUTATIONAL MATERIALS SCIENCE

Ordered phases in ruthenium binary alloys from high-throughput first-principles calculations

(2011) Michal Jahnátek et al.   PHYSICAL REVIEW B

High-throughput electronic band structure calculations: Challenges and tools

(2010) Wahyu Setyawan et al.   COMPUTATIONAL MATERIALS SCIENCE

Uncovering Compounds by Synergy of Cluster Expansion and High-Throughput Methods

(2010) Ohad Levy et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Ordered Structures in Rhenium Binary Alloys from First-Principles Calculations

(2010) Ohad Levy et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Structure maps for hcp metals from first-principles calculations

(2010) Ohad Levy et al.   PHYSICAL REVIEW B

Ab initio molecular simulations with numeric atom-centered orbitals

(2009) Volker Blum et al.   COMPUTER PHYSICS COMMUNICATIONS

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

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

The New Face of Rhodium Alloys: Revealing Ordered Structures from First Principles

(2009) Ohad Levy et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Point groups in crystallography

(2009) Massimo Nespolo et al.   ZEITSCHRIFT FUR KRISTALLOGRAPHIE

Algorithm for generating derivative structures

(2008) Gus L. W. Hart et al.   PHYSICAL REVIEW B