The high-throughput highway to computational materials design

Compressive sensing as a paradigm for building physics models

(2013) Lance J. Nelson et al.   PHYSICAL REVIEW B

Sorting Stable versus Unstable Hypothetical Compounds: The Case of Multi-Functional ABX Half-Heusler Filled Tetrahedral Structures

(2012) Xiuwen Zhang et al.   ADVANCED FUNCTIONAL MATERIALS

Electrochemical cycling reversibility of LiMoS2 using first-principles calculations

(2012) Xiaobo Chen et al.   APPLIED PHYSICS LETTERS

AFLOW: An automatic framework for high-throughput materials discovery

(2012) Stefano Curtarolo et al.   COMPUTATIONAL MATERIALS SCIENCE

AFLOWLIB.ORG: A distributed materials properties repository from high-throughput ab initio calculations

(2012) Stefano Curtarolo et al.   COMPUTATIONAL MATERIALS SCIENCE

The Computational Materials Repository

(2012) David D. Landis et al.   COMPUTING IN SCIENCE & ENGINEERING

From the computer to the laboratory: materials discovery and design using first-principles calculations

(2012) Geoffroy Hautier et al.   JOURNAL OF MATERIALS SCIENCE

A search model for topological insulators with high-throughput robustness descriptors

(2012) Kesong Yang et al.   NATURE MATERIALS

In silico screening of carbon-capture materials

(2012) Li-Chiang Lin et al.   NATURE MATERIALS

Structure, bonding, and possible superhardness of CrB4

(2012) Haiyang Niu et al.   PHYSICAL REVIEW B

Density functionals for surface science: Exchange-correlation model development with Bayesian error estimation

(2012) Jess Wellendorff et al.   PHYSICAL REVIEW B

Identification of Potential Photovoltaic Absorbers Based on First-Principles Spectroscopic Screening of Materials

(2012) Liping Yu et al.   PHYSICAL REVIEW LETTERS

Pressure-Driven Evolution of the Covalent Network inCaB6

(2012) A. N. Kolmogorov et al.   PHYSICAL REVIEW LETTERS

Half-Heusler Semiconductors as Piezoelectrics

(2012) Anindya Roy et al.   PHYSICAL REVIEW LETTERS

Prediction and Hydrogen Acceleration of Ordering in Iron-Vanadium Alloys

(2012) J. Bloch et al.   PHYSICAL REVIEW LETTERS

Thermal Conductivity and Large Isotope Effect in GaN from First Principles

(2012) L. Lindsay et al.   PHYSICAL REVIEW LETTERS

Exploring Computational Design of Size-Specific Subnanometer Clusters Catalysts

(2012) Glen Allen Ferguson et al.   TOPICS IN CATALYSIS

Possible routes for synthesis of new boron-rich Fe–B and Fe1−xCrxB4 compounds

(2011) A. F. Bialon et al.   APPLIED PHYSICS LETTERS

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

(2011) Tim Mueller et al.   CHEMISTRY OF MATERIALS

Phosphates as Lithium-Ion Battery Cathodes: An Evaluation Based on High-Throughputab InitioCalculations

(2011) Geoffroy Hautier et al.   CHEMISTRY OF MATERIALS

A high-throughput infrastructure for density functional theory calculations

(2011) Anubhav Jain et al.   COMPUTATIONAL MATERIALS SCIENCE

Computational screening of perovskite metal oxides for optimal solar light capture

(2011) Ivano E. Castelli et al.   Energy & Environmental Science

Novel mixed polyanions lithium-ion battery cathode materials predicted by high-throughput ab initio computations

(2011) Geoffroy Hautier et al.   JOURNAL OF MATERIALS CHEMISTRY

Screening Metal–Organic Frameworks by Analysis of Transient Breakthrough of Gas Mixtures in a Fixed Bed Adsorber

(2011) Rajamani Krishna et al.   Journal of Physical Chemistry C

Materials Challenges Facing Electrical Energy Storage

(2011) M. Stanley Whittingham   MRS BULLETIN

Opportunities and challenges for first-principles materials design and applications to Li battery materials

(2011) Gerbrand Ceder   MRS BULLETIN

Large-scale screening of hypothetical metal–organic frameworks

(2011) Christopher E. Wilmer et al.   Nature Chemistry

Managing the scarcity of chemical elements

(2011) Eiichi Nakamura et al.   NATURE MATERIALS

In silico screening of metal–organic frameworks in separation applications

(2011) Rajamani Krishna et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Screening for high-performance piezoelectrics using high-throughput density functional theory

(2011) Rickard Armiento et al.   PHYSICAL REVIEW B

Thermal conductivity of half-Heusler compounds from first-principles calculations

(2011) Junichiro Shiomi et al.   PHYSICAL REVIEW B

Guiding the experimental discovery of magnesium alloys

(2011) Richard H. Taylor et al.   PHYSICAL REVIEW B

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

(2011) Michal Jahnátek et al.   PHYSICAL REVIEW B

Evolutionary search for superhard materials: Methodology and applications to forms of carbon and TiO2

(2011) Andriy O. Lyakhov et al.   PHYSICAL REVIEW B

Role of light and heavy embedded nanoparticles on the thermal conductivity of SiGe alloys

(2011) A. Kundu et al.   PHYSICAL REVIEW B

Role of Disorder and Anharmonicity in the Thermal Conductivity of Silicon-Germanium Alloys: A First-Principles Study

(2011) Jivtesh Garg et al.   PHYSICAL REVIEW LETTERS

Density functional theory in surface chemistry and catalysis

(2011) J. K. Norskov et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Simple rules for the understanding of Heusler compounds

(2011) Tanja Graf et al.   PROGRESS IN SOLID STATE CHEMISTRY

High-Throughput Combinatorial Database of Electronic Band Structures for Inorganic Scintillator Materials

(2011) Wahyu Setyawan et al.   ACS Combinatorial Science

Assessing the Thermoelectric Properties of Sintered Compounds via High-ThroughputAb-InitioCalculations

(2011) Shidong Wang et al.   Physical Review X

Viscous State Effect on the Activity of Fe Nanocatalysts

(2010) Felipe Cervantes-Sodi et al.   ACS Nano

Hafnium binary alloys from experiments and first principles

(2010) Ohad Levy et al.   ACTA MATERIALIA

Beyond Intercalation-Based Li-Ion Batteries: The State of the Art and Challenges of Electrode Materials Reacting Through Conversion Reactions

(2010) Jordi Cabana et al.   ADVANCED MATERIALS

Exfoliated MoS2Nanocomposite as an Anode Material for Lithium Ion Batteries

(2010) Jie Xiao et al.   CHEMISTRY OF MATERIALS

Finding Nature’s Missing Ternary Oxide Compounds Using Machine Learning and Density Functional Theory

(2010) Geoffroy Hautier et al.   CHEMISTRY OF MATERIALS

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

Half-Heusler ternary compounds as new multifunctional experimental platforms for topological quantum phenomena

(2010) Hsin Lin et al.   NATURE MATERIALS

Tunable multifunctional topological insulators in ternary Heusler compounds

(2010) Stanislav Chadov et al.   NATURE MATERIALS

New scintillators discovered by high-throughput screening

(2010) Stephen Derenzo et al.   NUCLEAR INSTRUMENTS & METHODS IN PHYSICS RESEARCH SECTION A-ACCELERATORS SPECTROMETERS DETECTORS AND ASSOCIATED EQUIPMENT

Comparativeab initiostudy of half-Heusler compounds for optoelectronic applications

(2010) Thomas Gruhn   PHYSICAL REVIEW B

Intrinsic phonon relaxation times from first-principles studies of the thermal conductivities of Si and Ge

(2010) A. Ward et al.   PHYSICAL REVIEW B

Structure maps for hcp metals from first-principles calculations

(2010) Ohad Levy et al.   PHYSICAL REVIEW B

Hybrid density functional calculations of redox potentials and formation energies of transition metal compounds

(2010) V. L. Chevrier et al.   PHYSICAL REVIEW B

New Superconducting and Semiconducting Fe-B Compounds Predicted with anAb InitioEvolutionary Search

(2010) A. N. Kolmogorov et al.   PHYSICAL REVIEW LETTERS

Colloquium: Topological insulators

(2010) M. Z. Hasan et al.   REVIEWS OF MODERN PHYSICS

First-principles calculations of electron mobilities in silicon: Phonon and Coulomb scattering

(2009) O. D. Restrepo et al.   APPLIED PHYSICS LETTERS

Materials Availability Expands the Opportunity for Large-Scale Photovoltaics Deployment

(2009) Cyrus Wadia et al.   ENVIRONMENTAL SCIENCE & TECHNOLOGY

Comparative Study of Nonproportionality and Electronic Band Structures Features in Scintillator Materials

(2009) Wahyu Setyawan et al.   IEEE TRANSACTIONS ON NUCLEAR SCIENCE

Thermoelectric properties of p-type LiZnSb: Assessment of ab initio calculations

(2009) Eric S. Toberer et al.   JOURNAL OF APPLIED PHYSICS

Screening of Metal−Organic Frameworks for Carbon Dioxide Capture from Flue Gas Using a Combined Experimental and Modeling Approach

(2009) A. Özgür Yazaydın et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

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

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

Performance of neural networks in materials science

(2009) H. K. D. H. Bhadeshia et al.   MATERIALS SCIENCE AND TECHNOLOGY

Bond control in surface reactions

(2009) Jens K. Nørskov et al.   NATURE

Towards the computational design of solid catalysts

(2009) J. K. Nørskov et al.   Nature Chemistry

Alloys of platinum and early transition metals as oxygen reduction electrocatalysts

(2009) J. Greeley et al.   Nature Chemistry

Ab initiotheory of the lattice thermal conductivity in diamond

(2009) A. Ward et al.   PHYSICAL REVIEW B

Evaluation of Half-Heusler Compounds as Thermoelectric Materials Based on the Calculated Electrical Transport Properties

(2008) Jiong Yang et al.   ADVANCED FUNCTIONAL MATERIALS

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

Large-Scale Screening of Metal Hydride Mixtures for High-Capacity Hydrogen Storage from First-Principles Calculations

(2008) Sudhakar V. Alapati et al.   Journal of Physical Chemistry C

Complex thermoelectric materials

(2008) G. Jeffrey Snyder et al.   NATURE MATERIALS

Metastable high-pressure single-bonded phases of nitrogen predicted via genetic algorithm

(2008) Yansun Yao et al.   PHYSICAL REVIEW B

Algorithm for generating derivative structures

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

Identifying the minimum-energy atomic configuration on a lattice: Lamarckian twist on Darwinian evolution

(2008) Mayeul d’Avezac et al.   PHYSICAL REVIEW B

First-principles calculation of carrier-phonon scattering inn-typeSi1−xGexalloys

(2008) F. Murphy-Armando et al.   PHYSICAL REVIEW B

Reduced Carbon Solubility in Fe Nanoclusters and Implications for the Growth of Single-Walled Carbon Nanotubes

(2008) A. R. Harutyunyan et al.   PHYSICAL REVIEW LETTERS

Identification of Non-Precious Metal Alloy Catalysts for Selective Hydrogenation of Acetylene

(2008) F. Studt et al.   SCIENCE