Rational Co-Design of Polymer Dielectrics for Energy Storage

A polymer dataset for accelerated property prediction and design

(2016) Tran Doan Huan et al.   Scientific Data

Computational predictions of energy materials using density functional theory

(2016) Anubhav Jain et al.   Nature Reviews Materials

Machine Learning Strategy for Accelerated Design of Polymer Dielectrics

(2016) Arun Mannodi-Kanakkithodi et al.   Scientific Reports

Semicrystalline Structure–Dielectric Property Relationship and Electrical Conduction in a Biaxially Oriented Poly(vinylidene fluoride) Film under High Electric Fields and High Temperatures

(2015) Lianyun Yang et al.   ACS Applied Materials & Interfaces

Great reduction of loss at high electric field in the polyvinylidene fluoride/aromatic polythiourea blend films along with an irreversible phase transition

(2015) Long Jiang et al.   APPLIED PHYSICS LETTERS

Rational Design of Organotin Polyesters

(2015) Aaron F. Baldwin et al.   MACROMOLECULES

Polymer nanocomposites with high energy storage densities

(2015) Yang Shen et al.   MRS BULLETIN

Flexible high-temperature dielectric materials from polymer nanocomposites

(2015) Qi Li et al.   NATURE

Prediction and accelerated laboratory discovery of previously unknown 18-electron ABX compounds

(2015) Romain Gautier et al.   Nature Chemistry

Accelerated materials property predictions and design using motif-based fingerprints

(2015) Tran Doan Huan et al.   PHYSICAL REVIEW B

Rational design and synthesis of polythioureas as capacitor dielectrics

(2015) Rui Ma et al.   Journal of Materials Chemistry A

High Energy Density and Breakdown Strength from β and γ Phases in Poly(vinylidene fluoride-co-bromotrifluoroethylene) Copolymers

(2014) Matthew R. Gadinski et al.   ACS Applied Materials & Interfaces

Rationally Designed Polyimides for High-Energy Density Capacitor Applications

(2014) Rui Ma et al.   ACS Applied Materials & Interfaces

Poly(dimethyltin glutarate) as a Prospective Material for High Dielectric Applications

(2014) Aaron F. Baldwin et al.   ADVANCED MATERIALS

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

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

The Materials Genome Initiative, the interplay of experiment, theory and computation

(2014) Juan J. de Pablo et al.   CURRENT OPINION IN SOLID STATE & MATERIALS SCIENCE

Semicrystalline polymers with high dielectric constant, melting temperature, and charge-discharge efficiency

(2014) Shihai Zhang et al.   IEEE TRANSACTIONS ON DIELECTRICS AND ELECTRICAL INSULATION

Predicting polymeric crystal structures by evolutionary algorithms

(2014) Qiang Zhu et al.   JOURNAL OF CHEMICAL PHYSICS

Compounds based on Group 14 elements: building blocks for advanced insulator dielectrics design

(2014) A. Mannodi-Kanakkithodi et al.   JOURNAL OF MATERIALS SCIENCE

Effect of Incorporating Aromatic and Chiral Groups on the Dielectric Properties of Poly(dimethyltin esters)

(2014) Aaron F. Baldwin et al.   MACROMOLECULAR RAPID COMMUNICATIONS

Computational strategies for polymer dielectrics design

(2014) C.C. Wang et al.   POLYMER

Rational design of all organic polymer dielectrics

(2014) Vinit Sharma et al.   Nature Communications

High-energy-density dielectric films based on polyvinylidene fluoride and aromatic polythiourea for capacitors

(2014) Weiping Li et al.   Journal of Materials Chemistry A

Li-Doped Cr2MnO4: A New p-Type Transparent Conducting Oxide by Computational Materials Design

(2013) Haowei Peng et al.   ADVANCED FUNCTIONAL MATERIALS

Aromatic Polythiourea Dielectrics with Ultrahigh Breakdown Field Strength, Low Dielectric Loss, and High Electric Energy Density

(2013) Shan Wu et al.   ADVANCED MATERIALS

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

(2013) James E. Saal et al.   JOM

Structure-property relationship of polyimides based on pyromellitic dianhydride and short-chain aliphatic diamines for dielectric material applications

(2013) Aaron F. Baldwin et al.   JOURNAL OF APPLIED POLYMER SCIENCE

New Group IV Chemical Motifs for Improved Dielectric Permittivity of Polyethylene

(2013) G. Pilania et al.   Journal of Chemical Information and Modeling

Organotin(IV) carboxylates based on amide carboxylic acids: Syntheses, crystal structures and characterizations

(2013) Xiao Xiao et al.   JOURNAL OF ORGANOMETALLIC CHEMISTRY

Organotin polymers as anticancer and antiviral agents

(2013) Charles E. Carraher et al.   JOURNAL OF ORGANOMETALLIC CHEMISTRY

Effect of biaxial orientation on dielectric and breakdown properties of poly(ethylene terephthalate)/poly(vinylidene fluoride-co-tetrafluoroethylene) multilayer films

(2013) Joel M. Carr et al.   JOURNAL OF POLYMER SCIENCE PART B-POLYMER PHYSICS

Interphase/interface modification on the dielectric properties of polycarbonate/poly(vinylidene fluoride-co-hexafluoropropylene) multilayer films for high-energy density capacitors

(2013) Zheng Zhou et al.   JOURNAL OF POLYMER SCIENCE PART B-POLYMER PHYSICS

Dielectric properties of carbon-, silicon-, and germanium-based polymers: A first-principles study

(2013) C. C. Wang et al.   PHYSICAL REVIEW B

The rational design of polyurea & polyurethane dielectric materials

(2013) R.G. Lorenzini et al.   POLYMER

Interfacial polarization and layer thickness effect on electrical insulation in multilayered polysulfone/poly(vinylidene fluoride) films

(2013) Jung-Kai Tseng et al.   POLYMER

The Stuff of Dreams

(2013) Gerbrand Ceder et al.   SCIENTIFIC AMERICAN

Accelerating materials property predictions using machine learning

(2013) Ghanshyam Pilania et al.   Scientific Reports

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

(2013) Anubhav Jain et al.   APL Materials

Constrained evolutionary algorithm for structure prediction of molecular crystals: methodology and applications

(2012) Qiang Zhu et al.   ACTA CRYSTALLOGRAPHICA SECTION B-STRUCTURAL SCIENCE

Reduction of Dielectric Hysteresis in Multilayered Films via Nanoconfinement

(2012) Matthew Mackey et al.   MACROMOLECULES

Density functional theory and the band gap problem

(2010) John P. Perdew   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Crystal structure prediction using the minima hopping method

(2010) Maximilian Amsler et al.   JOURNAL OF CHEMICAL PHYSICS

Towards the computational design of solid catalysts

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

Dielectric response of structured multilayered polymer films fabricated by forced assembly

(2008) Mason A. Wolak et al.   APPLIED PHYSICS LETTERS

Rational design of new materials for spintronics: Co2FeZ(Z=Al, Ga, Si, Ge)

(2008) Benjamin Balke et al.   SCIENCE AND TECHNOLOGY OF ADVANCED MATERIALS