Utilization of inverse approach in the design of materials over nano- to macro-scale

Materials Cartography: Representing and Mining Materials Space Using Structural and Electronic Fingerprints

(2015) Olexandr Isayev et al.   CHEMISTRY OF MATERIALS

Constraints on nanomaterial structure from experiment and theory: reconciling partial representations

(2015) Vladan Mlinar   Materials Research Express

Inherent limits on optimization and discovery in physical systems

(2014) Vladan Mlinar   ANNALS OF PHYSICS

Discovering low-permittivity materials: Evolutionary search for MgAl2O4 polymorphs

(2014) Congwei Xie et al.   APPLIED PHYSICS LETTERS

Experimental Characterization of a Theoretically Designed Candidate p-Type Transparent Conducting Oxide: Li-Doped Cr2MnO4

(2014) Arpun R. Nagaraja et al.   CHEMISTRY OF MATERIALS

Structural and electronic modification of photovoltaic SnS by alloying

(2014) Julien Vidal et al.   JOURNAL OF APPLIED PHYSICS

Data-mined similarity function between material compositions

(2014) Lusann Yang et al.   PHYSICAL REVIEW B

Rational design of all organic polymer dielectrics

(2014) Vinit Sharma et al.   Nature Communications

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

(2013) James E. Saal et al.   JOM

Theoretical Prediction and Experimental Realization of New Stable Inorganic Materials Using the Inverse Design Approach

(2013) Andriy Zakutayev et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Engineered nanomaterials for solar energy conversion

(2013) Vladan Mlinar   NANOTECHNOLOGY

The high-throughput highway to computational materials design

(2013) Stefano Curtarolo et al.   NATURE MATERIALS

Compressive sensing as a paradigm for building physics models

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

Polymorphic energy ordering of MgO, ZnO, GaN, and MnO within the random phase approximation

(2013) Haowei Peng et al.   PHYSICAL REVIEW B

Band-structure calculations for the 3dtransition metal oxides inGW

(2013) Stephan Lany   PHYSICAL REVIEW B

New developments in evolutionary structure prediction algorithm USPEX

(2012) Andriy O. Lyakhov et al.   COMPUTER PHYSICS COMMUNICATIONS

The Computational Materials Repository

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

An inverse random source problem in quantifying the elastic modulus of nanomaterials

(2012) Gang Bao et al.   INVERSE PROBLEMS

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

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

Data mining for materials: Computational experiments withABcompounds

(2012) Yousef Saad 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

Inverse Design of High Absorption Thin-Film Photovoltaic Materials

(2012) Liping Yu et al.   Advanced Energy Materials

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

(2011) Geoffroy Hautier et al.   CHEMISTRY OF MATERIALS

Computational screening of perovskite metal oxides for optimal solar light capture

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

Role of theory in the design of semiconducting nanostructures

(2011) Vladan Mlinar   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

Perspective on the Prospects of a Carrier Multiplication Nanocrystal Solar Cell

(2011) Gautham Nair et al.   NANO LETTERS

Towards the intermediate band

(2011) Antonio Luque et al.   Nature Photonics

Inverse design approach to hole doping in ternary oxides: Enhancingp-type conductivity in cobalt oxide spinels

(2011) J. D. Perkins et al.   PHYSICAL REVIEW B

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

(2011) Rickard Armiento 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

Peak External Photocurrent Quantum Efficiency Exceeding 100% via MEG in a Quantum Dot Solar Cell

(2011) O. E. Semonin et al.   SCIENCE

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

(2010) Quan Kuang et al.   ELECTROCHIMICA ACTA

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

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

Comparing Multiple Exciton Generation in Quantum Dots To Impact Ionization in Bulk Semiconductors: Implications for Enhancement of Solar Energy Conversion

(2010) Matthew C. Beard et al.   NANO LETTERS

Optical rectification and field enhancement in a plasmonic nanogap

(2010) Daniel R. Ward et al.   Nature Nanotechnology

Data mining of Ti–Al semi-empirical parameters for developing reduced order models

(2010) Scott R. Broderick et al.   PHYSICA B-CONDENSED MATTER

Strain-induced, off-diagonal, same-atom parameters in empirical tight-binding theory suitable for [110] uniaxial strain applied to a silicon parametrization

(2010) Timothy B. Boykin et al.   PHYSICAL REVIEW B

Fast inference for statistical inverse problems

(2009) Matthew A Taddy et al.   INVERSE PROBLEMS

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

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

Structure of quantum dots as seen by excitonic spectroscopy versus structural characterization: Using theory to close the loop

(2009) V. Mlinar et al.   PHYSICAL REVIEW B

Effect of atomic-scale randomness on the optical polarization of semiconductor quantum dots

(2009) Vladan Mlinar et al.   PHYSICAL REVIEW B

Spectral barcoding of quantum dots: Deciphering structural motifs from the excitonic spectra

(2009) Vladan Mlinar et al.   PHYSICAL REVIEW B

Few-particle energies versus geometry and composition ofInxGa1−xAs/GaAsself-organized quantum dots

(2009) Andrei Schliwa et al.   PHYSICAL REVIEW B

Statistical approach to quantifying the elastic deformation of nanomaterials

(2009) X. Deng et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

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

Statistical volume element method for predicting microstructure–constitutive property relations

(2008) Xiaolei Yin et al.   COMPUTER METHODS IN APPLIED MECHANICS AND ENGINEERING

Out of the scalar sand box

(2008) Gus L. W. Hart   NATURE MATERIALS

A complete representation of structure–property relationships in crystals

(2008) A. van de Walle   NATURE MATERIALS

Algorithm for generating derivative structures

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

Challenges in Modeling Materials Properties Without Experimental Input

(2008) E. A. Carter   SCIENCE