Big–deep–smart data in imaging for guiding materials design

Better Catalysts through Microscopy: Mesoscale M1/M2 Intergrowth in Molybdenum–Vanadium Based Complex Oxide Catalysts for Propane Ammoxidation

(2015) Qian He et al.   ACS Nano

What Is High-Throughput Virtual Screening? A Perspective from Organic Materials Discovery

(2015) Edward O. Pyzer-Knapp et al.   Annual Review of Materials Research

Big Data Meets Quantum Chemistry Approximations: The Δ-Machine Learning Approach

(2015) Raghunathan Ramakrishnan et al.   Journal of Chemical Theory and Computation

Microscopy: Hasten high resolution

(2014) Stephen J. Pennycook et al.   NATURE

Flexible metallic nanowires with self-adaptive contacts to semiconducting transition-metal dichalcogenide monolayers

(2014) Junhao Lin et al.   Nature Nanotechnology

Advanced scanning probe lithography

(2014) Ricardo Garcia et al.   Nature Nanotechnology

Modeling electronic quantum transport with machine learning

(2014) Alejandro Lopez-Bezanilla et al.   PHYSICAL REVIEW B

Direct Observation of Dopant Atom Diffusion in a Bulk Semiconductor Crystal Enhanced by a Large Size Mismatch

(2014) Ryo Ishikawa et al.   PHYSICAL REVIEW LETTERS

The future lies in uncertainty

(2014) D. J. Spiegelhalter   SCIENCE

Picometre-precision analysis of scanning transmission electron microscopy images of platinum nanocatalysts

(2014) Andrew B. Yankovich et al.   Nature Communications

Quantum chemistry structures and properties of 134 kilo molecules

(2014) Raghunathan Ramakrishnan et al.   Scientific Data

Direct Probe of Interplay between Local Structure and Superconductivity in FeTe0.55Se0.45

(2013) Wenzhi Lin et al.   ACS Nano

Oxygen Control of Atomic Structure and Physical Properties of SrRuO3 Surfaces

(2013) Alexander Tselev et al.   ACS Nano

Edge–Edge Interactions in Stacked Graphene Nanoplatelets

(2013) Eduardo Cruz-Silva et al.   ACS Nano

Lead candidates for high-performance organic photovoltaics from high-throughput quantum chemistry – the Harvard Clean Energy Project

(2013) Johannes Hachmann et al.   Energy & Environmental Science

Information-theoretic tools for parametrized coarse-graining of non-equilibrium extended systems

(2013) Markos A. Katsoulakis et al.   JOURNAL OF CHEMICAL PHYSICS

Force correcting atom centred potentials for generalised gradient approximated density functional theory: Approaching hybrid functional accuracy for geometries and harmonic frequencies in small chlorofluorocarbons

(2013) O. Anatole von Lilienfeld   MOLECULAR PHYSICS

The high-throughput highway to computational materials design

(2013) Stefano Curtarolo et al.   NATURE MATERIALS

Machine learning of molecular electronic properties in chemical compound space

(2013) Grégoire Montavon et al.   NEW JOURNAL OF PHYSICS

Machine-learning approach for one- and two-body corrections to density functional theory: Applications to molecular and condensed water

(2013) Albert P. Bartók et al.   PHYSICAL REVIEW B

Parameter Space Compression Underlies Emergent Theories and Predictive Models

(2013) B. B. Machta et al.   SCIENCE

Imaging Atomic Rearrangements in Two-Dimensional Silica Glass: Watching Silica's Dance

(2013) P. Y. Huang et al.   SCIENCE

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

(2013) Anubhav Jain et al.   APL Materials

Advanced Electron Microscopy for Advanced Materials

(2012) Gustaaf Van Tendeloo et al.   ADVANCED MATERIALS

Probing oxygen vacancy concentration and homogeneity in solid-oxide fuel-cell cathode materials on the subunit-cell level

(2012) Young-Min Kim et al.   NATURE MATERIALS

A single-atom transistor

(2012) Martin Fuechsle et al.   Nature Nanotechnology

Fast and Accurate Modeling of Molecular Atomization Energies with Machine Learning

(2012) Matthias Rupp et al.   PHYSICAL REVIEW LETTERS

Atomically Resolved Mapping of Polarization and Electric Fields Across Ferroelectric/Oxide Interfaces by Z-contrast Imaging

(2011) Hye Jung Chang et al.   ADVANCED MATERIALS

A high-throughput infrastructure for density functional theory calculations

(2011) Anubhav Jain et al.   COMPUTATIONAL MATERIALS SCIENCE

The International Exascale Software Project roadmap

(2011) Jack Dongarra et al.   INTERNATIONAL JOURNAL OF HIGH PERFORMANCE COMPUTING APPLICATIONS

Spontaneous Vortex Nanodomain Arrays at Ferroelectric Heterointerfaces

(2011) Christopher T. Nelson et al.   NANO LETTERS

Observation of Transient Structural-Transformation Dynamics in a Cu2S Nanorod

(2011) H. Zheng et al.   SCIENCE

Mapping Octahedral Tilts and Polarization Across a Domain Wall in BiFeO3 from Z-Contrast Scanning Transmission Electron Microscopy Image Atomic Column Shape Analysis

(2010) AlbinaY. Borisevich et al.   ACS Nano

High-throughput electronic band structure calculations: Challenges and tools

(2010) Wahyu Setyawan et al.   COMPUTATIONAL MATERIALS SCIENCE

Atomic-Scale Compensation Phenomena at Polar Interfaces

(2010) Matthew F. Chisholm et al.   PHYSICAL REVIEW LETTERS

A Stochastic Collocation Approach to Bayesian Inference in Inverse Problems

(2009) Youssef Marzouk et al.   Communications in Computational Physics

Electromechanical Imaging and Spectroscopy of Ferroelectric and Piezoelectric Materials: State of the Art and Prospects for the Future

(2009) Nina Balke et al.   JOURNAL OF THE AMERICAN CERAMIC SOCIETY

Topological surface states protected from backscattering by chiral spin texture

(2009) Pedram Roushan et al.   NATURE

Oxygen octahedron reconstruction in theSrTiO3/LaAlO3heterointerfaces investigated using aberration-corrected ultrahigh-resolution transmission electron microscopy

(2009) C. L. Jia et al.   PHYSICAL REVIEW B

Clickstream Data Yields High-Resolution Maps of Science

(2009) Johan Bollen et al.   PLoS One

Structure and band gaps of Ga-(V) semiconductors: The challenge of Ga pseudopotentials

(2008) O. Anatole von Lilienfeld et al.   PHYSICAL REVIEW B