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

A Computational Investigation of Li9M3(P2O7)3(PO4)2(M = V, Mo) as Cathodes for Li Ion Batteries

(2012) Anubhav Jain et al.   JOURNAL OF THE ELECTROCHEMICAL SOCIETY

Accuracy of density functional theory in predicting formation energies of ternary oxides from binary oxides and its implication on phase stability

(2012) Geoffroy Hautier et al.   PHYSICAL REVIEW B

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

Structural and Dielectric Properties of SnTiO3, a Putative Ferroelectric

(2011) Thomas Fix et al.   CRYSTAL GROWTH & DESIGN

Accelerated computational discovery of high-performance materials for organic photovoltaics by means of cheminformatics

(2011) Roberto Olivares-Amaya 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

Synthesis and Electrochemical Properties of Monoclinic LiMnBO[sub 3] as a Li Intercalation Material

(2011) Jae Chul Kim et al.   JOURNAL OF THE ELECTROCHEMICAL SOCIETY

The Hydrogen Fuel Alternative

(2011) G.W. Crabtree et al.   MRS BULLETIN

Thermoelectrics: Direct Solar Thermal Energy Conversion

(2011) Terry M. Tritt et al.   MRS BULLETIN

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

(2011) Gerbrand Ceder   MRS BULLETIN

Turning aluminium into a noble-metal-like catalyst for low-temperature activation of molecular hydrogen

(2011) Irinder S. Chopra et al.   NATURE MATERIALS

The effect of chemical disorder on the magnetic anisotropy of strained Fe-Co films

(2011) C. Neise et al.   PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS

Formation enthalpies by mixing GGA and GGA+Ucalculations

(2011) Anubhav Jain et al.   PHYSICAL REVIEW B

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

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

(2011) Wahyu Setyawan et al.   ACS Combinatorial Science

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

Layered monodiphosphate Li9V3(P2O7)3(PO4)2: A novel cathode material for lithium-ion batteries

(2010) Quan Kuang et al.   ELECTROCHIMICA ACTA

Data Mined Ionic Substitutions for the Discovery of New Compounds

(2010) Geoffroy Hautier et al.   INORGANIC CHEMISTRY

Structure prediction and targeted synthesis: A new NanN2 diazenide crystalline structure

(2010) Xiuwen Zhang et al.   JOURNAL OF CHEMICAL PHYSICS

Resource constraints on the battery energy storage potential for grid and transportation applications

(2010) Cyrus Wadia et al.   JOURNAL OF POWER SOURCES

Preferential CO Oxidation in Hydrogen: Reactivity of Core−Shell Nanoparticles

(2010) Anand Udaykumar Nilekar et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

A multiferroic material to search for the permanent electric dipole moment of the electron

(2010) K. Z. Rushchanskii et al.   NATURE MATERIALS

Kohn-Sham potential with discontinuity for band gap materials

(2010) M. Kuisma 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

Efficient Band Gap Prediction for Solids

(2010) M. K. Y. Chan et al.   PHYSICAL REVIEW LETTERS

Itinerant Ferromagnet RhFe3N: Advanced Synthesis and57Fe Mössbauer Analysis

(2009) Andreas Houben et al.   CHEMISTRY OF MATERIALS

First principles computational materials design for energy storage materials in lithium ion batteries

(2009) Ying Shirley Meng et al.   Energy & Environmental Science

Greenhouse gas implications of using coal for transportation: Life cycle assessment of coal-to-liquids, plug-in hybrids, and hydrogen pathways

(2009) Paulina Jaramillo et al.   ENERGY POLICY

Materials Availability Expands the Opportunity for Large-Scale Photovoltaics Deployment

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

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

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

Density functional theory based screening of ternary alkali-transition metal borohydrides: A computational material design project

(2009) J. S. Hummelshøj et al.   JOURNAL OF CHEMICAL PHYSICS

How to quantify energy landscapes of solids

(2009) Artem R. Oganov et al.   JOURNAL OF CHEMICAL PHYSICS

Combinatorial Density Functional Theory-Based Screening of Surface Alloys for the Oxygen Reduction Reaction

(2009) Jeff Greeley et al.   Journal of Physical Chemistry C

Effect of milling intensity on the formation of LiMgN from the dehydrogenation of LiNH2–MgH2 (1:1) mixture

(2009) Jun Lu et al.   JOURNAL OF POWER SOURCES

Ionic high-pressure form of elemental boron

(2009) Artem R. Oganov et al.   NATURE

Predicting solid compounds via global exploration of the energy landscape of solids on theab initiolevel without recourse to experimental information

(2009) J. Christian Schön et al.   PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS

Accurate Band Gaps of Semiconductors and Insulators with a Semilocal Exchange-Correlation Potential

(2009) Fabien Tran et al.   PHYSICAL REVIEW LETTERS

Experimental Substantiation of the “Energy Landscape Concept” for Solids: Synthesis of a New Modification of LiBr

(2008) Yvonne Liebold-Ribeiro et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

First principles studies of SnTiO3 perovskite as potential environmentally benign ferroelectric material

(2008) S.F. Matar et al.   CHEMICAL PHYSICS

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

First-Principles Study of Lead-Free Piezoelectric SnTiO3

(2008) Yoshitaka Uratani et al.   JAPANESE JOURNAL OF APPLIED PHYSICS

Discovery of novel hydrogen storage materials: an atomic scale computational approach

(2008) C Wolverton et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Evolutionary crystal structure prediction as a tool in materials design

(2008) Artem R Oganov et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

New order for lithium bromide

(2008) David C. Johnson   NATURE

Crystal structure prediction from first principles

(2008) Scott M. Woodley et al.   NATURE MATERIALS

Fractional charge perspective on the band gap in density-functional theory

(2008) Aron J. Cohen et al.   PHYSICAL REVIEW B

Semiconductor thermochemistry in density functional calculations

(2008) Stephan Lany   PHYSICAL REVIEW B

Assessment of correction methods for the band-gap problem and for finite-size effects in supercell defect calculations: Case studies for ZnO and GaAs

(2008) Stephan Lany et al.   PHYSICAL REVIEW B

Challenges in Modeling Materials Properties Without Experimental Input

(2008) E. A. Carter   SCIENCE

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

(2008) F. Studt et al.   SCIENCE