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Luca M. Ghiringhelli et al.
PHYSICAL REVIEW LETTERS (2015)
Strongly Constrained and Appropriately Normed Semilocal Density Functional
Jianwei Sun et al.
PHYSICAL REVIEW LETTERS (2015)
Charting the complete elastic properties of inorganic crystalline compounds
Maarten de Jong et al.
SCIENTIFIC DATA (2015)
A database to enable discovery and design of piezoelectric materials
Maarten de Jong et al.
SCIENTIFIC DATA (2015)
The Open Quantum Materials Database (OQMD): assessing the accuracy of DFT formation energies
Scott Kirklin et al.
npj Computational Materials (2015)
Low-Energy Structures of Binary Pt-Sn Clusters from Global Search Using Genetic Algorithm and Density Functional Theory
Xiaoming Huang et al.
JOURNAL OF CLUSTER SCIENCE (2015)
Estimation of Superconducting Transition Temperature TC for Superconductors of the Doped MgB2 System from the Crystal Lattice Parameters Using Support Vector Regression
Taoreed O. Owolabi et al.
JOURNAL OF SUPERCONDUCTIVITY AND NOVEL MAGNETISM (2015)
Ultimate Limits to Intercalation Reactions for Lithium Batteries
M. Stanley Whittingham
CHEMICAL REVIEWS (2014)
Dissolving the Periodic Table in Cubic Zirconia: Data Mining to Discover Chemical Trends
Bryce Meredig et al.
CHEMISTRY OF MATERIALS (2014)
A RESTful API for exchanging materials data in the AFLOWLIB.org consortium
Richard H. Taylor et al.
COMPUTATIONAL MATERIALS SCIENCE (2014)
The metallization and superconductivity of dense hydrogen sulfide
Yinwei Li et al.
JOURNAL OF CHEMICAL PHYSICS (2014)
Ultralow thermal conductivity and high thermoelectric figure of merit in SnSe crystals
Li-Dong Zhao et al.
NATURE (2014)
The emergence of perovskite solar cells
Martin A. Green et al.
NATURE PHOTONICS (2014)
Combinatorial screening for new materials in unconstrained composition space with machine learning
B. Meredig et al.
PHYSICAL REVIEW B (2014)
Genetic Algorithm Procreation Operators for Alloy Nanoparticle Catalysts
Steen Lysgaard et al.
TOPICS IN CATALYSIS (2014)
Heterogeneous catalyst discovery using 21st century tools: a tutorial
Erik-Jan Ras et al.
RSC ADVANCES (2014)
An efficient rule-based screening approach for discovering fast lithium ion conductors using density functional theory and artificial neural networks
Randy Jalem et al.
JOURNAL OF MATERIALS CHEMISTRY A (2014)
Data-Driven Review of Thermoelectric Materials: Performance and Resource Considerations
Michael W. Gaultois et al.
CHEMISTRY OF MATERIALS (2013)
Python Materials Genomics (pymatgen): A robust, open-source python library for materials analysis
Shyue Ping Ong et al.
COMPUTATIONAL MATERIALS SCIENCE (2013)
Phase stability, electrochemical stability and ionic conductivity of the Li10±1MP2X12 (M = Ge, Si, Sn, Al or P, and X = O, S or Se) family of superionic conductors
Shyue Ping Ong et al.
ENERGY & ENVIRONMENTAL SCIENCE (2013)
Materials Design and Discovery with High-Throughput Density Functional Theory: The Open Quantum Materials Database (OQMD)
James E. Saal et al.
JOM (2013)
The high-throughput highway to computational materials design
Stefano Curtarolo et al.
NATURE MATERIALS (2013)
Machine learning of molecular electronic properties in chemical compound space
Gregoire Montavon et al.
NEW JOURNAL OF PHYSICS (2013)
Compressive sensing as a paradigm for building physics models
Lance J. Nelson et al.
PHYSICAL REVIEW B (2013)
On representing chemical environments
Albert P. Bartok et al.
PHYSICAL REVIEW B (2013)
Discovery of a Superhard Iron Tetraboride Superconductor
Huiyang Gou et al.
PHYSICAL REVIEW LETTERS (2013)
Accelerated Materials Design of Lithium Superionic Conductors Based on First-Principles Calculations and Machine Learning Algorithms
Koji Fujimura et al.
ADVANCED ENERGY MATERIALS (2013)
Commentary: The Materials Project: A materials genome approach to accelerating materials innovation
Anubhav Jain et al.
APL MATERIALS (2013)
CatApp: A Web Application for Surface Chemistry and Heterogeneous Catalysis
Jens S. Hummelshoj et al.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION (2012)
First Principles Study of the Li10GeP2S12 Lithium Super Ionic Conductor Material
Yifei Mo et al.
CHEMISTRY OF MATERIALS (2012)
Multivariate Method-Assisted Ab Initio Study of Olivine-Type LiMXO4 (Main Group M2+-X5+ and M3+-X4+) Compositions as Potential Solid Electrolytes
Randy Jalem et al.
CHEMISTRY OF MATERIALS (2012)
AFLOW: An automatic framework for high-throughput materials discovery
Stefano Curtarolo et al.
COMPUTATIONAL MATERIALS SCIENCE (2012)
AFLOWLIB.ORG: A distributed materials properties repository from high-throughput ab initio calculations
Stefano Curtarolo et al.
COMPUTATIONAL MATERIALS SCIENCE (2012)
CALYPSO: A method for crystal structure prediction
Yanchao Wang et al.
COMPUTER PHYSICS COMMUNICATIONS (2012)
The Computational Materials Repository
David D. Landis et al.
COMPUTING IN SCIENCE & ENGINEERING (2012)
Enumeration of 166 Billion Organic Small Molecules in the Chemical Universe Database GDB-17
Lars Ruddigkeit et al.
JOURNAL OF CHEMICAL INFORMATION AND MODELING (2012)
From the computer to the laboratory: materials discovery and design using first-principles calculations
Geoffroy Hautier et al.
JOURNAL OF MATERIALS SCIENCE (2012)
Identification of Potential Photovoltaic Absorbers Based on First-Principles Spectroscopic Screening of Materials
Liping Yu et al.
PHYSICAL REVIEW LETTERS (2012)
Fast and Accurate Modeling of Molecular Atomization Energies with Machine Learning
Matthias Rupp et al.
PHYSICAL REVIEW LETTERS (2012)
How Evolutionary Crystal Structure Prediction Works-and Why
Artem R. Oganov et al.
ACCOUNTS OF CHEMICAL RESEARCH (2011)
A high-throughput infrastructure for density functional theory calculations
Anubhav Jain et al.
COMPUTATIONAL MATERIALS SCIENCE (2011)
XTALOPT: An open-source evolutionary algorithm for crystal structure prediction
David C. Lonie et al.
COMPUTER PHYSICS COMMUNICATIONS (2011)
Prediction of solid oxide fuel cell cathode activity with first-principles descriptors
Yueh-Lin Lee et al.
ENERGY & ENVIRONMENTAL SCIENCE (2011)
Voltage, stability and diffusion barrier differences between sodium-ion and lithium-ion intercalation materials
Shyue Ping Ong et al.
ENERGY & ENVIRONMENTAL SCIENCE (2011)
The Harvard Clean Energy Project: Large-Scale Computational Screening and Design of Organic Photovoltaics on the World Community Grid
Johannes Hachmann et al.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2011)
Density functional theory in surface chemistry and catalysis
Jens K. Norskov et al.
PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA (2011)
Identifying the 'inorganic gene' for high-temperature piezoelectric perovskites through statistical learning
Prasanna V. Balachandran et al.
PROCEEDINGS OF THE ROYAL SOCIETY A-MATHEMATICAL PHYSICAL AND ENGINEERING SCIENCES (2011)
Extended-Connectivity Fingerprints
David Rogers et al.
JOURNAL OF CHEMICAL INFORMATION AND MODELING (2010)
Kohn-Sham potential with discontinuity for band gap materials
M. Kuisma et al.
PHYSICAL REVIEW B (2010)
New Superconducting and Semiconducting Fe-B Compounds Predicted with an Ab Initio Evolutionary Search
A. N. Kolmogorov et al.
PHYSICAL REVIEW LETTERS (2010)
Gaussian Approximation Potentials: The Accuracy of Quantum Mechanics, without the Electrons
Albert P. Bartok et al.
PHYSICAL REVIEW LETTERS (2010)
Crystallography Open Database - an open-access collection of crystal structures
Saulius Grazulis et al.
JOURNAL OF APPLIED CRYSTALLOGRAPHY (2009)
970 Million Druglike Small Molecules for Virtual Screening in the Chemical Universe Database GDB-13
Lorenz C. Blum et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2009)
Organometal Halide Perovskites as Visible-Light Sensitizers for Photovoltaic Cells
Akihiro Kojima et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2009)
Large Piezoelectric Effect in Pb-Free Ceramics
Wenfeng Liu et al.
PHYSICAL REVIEW LETTERS (2009)
Accurate Band Gaps of Semiconductors and Insulators with a Semilocal Exchange-Correlation Potential
Fabien Tran et al.
PHYSICAL REVIEW LETTERS (2009)
Li-Fe-P-O2 phase diagram from first principles calculations
Shyue Ping Ong et al.
CHEMISTRY OF MATERIALS (2008)
Formability of ABO3 cubic perovskites
L. M. Feng et al.
JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS (2008)
Structure and structural evolution of Agn (n=3-22) clusters using a genetic algorithm and density functional theory method
Dongxu Tian et al.
SOLID STATE COMMUNICATIONS (2007)
Machine learning and its applications to biology
Adi L. Tarca et al.
PLOS COMPUTATIONAL BIOLOGY (2007)
Generalized neural-network representation of high-dimensional potential-energy surfaces
Joerg Behler et al.
PHYSICAL REVIEW LETTERS (2007)
Virtual exploration of the chemical universe up to 11 atoms of C, N, O, F: Assembly of 26.4 million structures (110.9 million stereoisomers) and analysis for new ring systems, stereochemistry, physicochemical properties, compound classes, and drug discovery
Tobias Fink et al.
JOURNAL OF CHEMICAL INFORMATION AND MODELING (2007)
USPEX - Evolutionary crystal structure prediction
Colin W. Glass et al.
COMPUTER PHYSICS COMMUNICATIONS (2006)
Oxidation energies of transition metal oxides within the GGA+U framework
Lei Wang et al.
PHYSICAL REVIEW B (2006)
Screened hybrid density functionals applied to solids -: art. no. 154709
J Paier et al.
JOURNAL OF CHEMICAL PHYSICS (2006)
Design rules for donors in bulk-heterojunction solar cells -: Towards 10 % energy-conversion efficiency
MC Scharber et al.
ADVANCED MATERIALS (2006)
PZT phase diagram determination by measurement of elastic moduli
A Bouzid et al.
JOURNAL OF THE EUROPEAN CERAMIC SOCIETY (2005)
Performance of some variable selection methods when multicollinearity is present
IG Chong et al.
CHEMOMETRICS AND INTELLIGENT LABORATORY SYSTEMS (2005)
Ab initio theory of superconductivity.: II.: Application to elemental metals -: art. no. 024546
MAL Marques et al.
PHYSICAL REVIEW B (2005)
Virtual exploration of the small-molecule chemical universe below 160 daltons
T Fink et al.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION (2005)
Formability of ABO3 perovskites
C Li et al.
JOURNAL OF ALLOYS AND COMPOUNDS (2004)
Using Artificial Neural Networks to boost high-throughput discovery in heterogeneous catalysis
L Baumes et al.
QSAR & COMBINATORIAL SCIENCE (2004)
Hybrid functionals based on a screened Coulomb potential
J Heyd et al.
JOURNAL OF CHEMICAL PHYSICS (2003)
Random forest: A classification and regression tool for compound classification and QSAR modeling
V Svetnik et al.
JOURNAL OF CHEMICAL INFORMATION AND COMPUTER SCIENCES (2003)
Superconductivity in compressed lithium at 20 K
K Shimizu et al.
NATURE (2002)
CRYSTMET: a database of the structures and powder patterns of metals and intermetallics
PS White et al.
ACTA CRYSTALLOGRAPHICA SECTION B-STRUCTURAL SCIENCE (2002)
The Cambridge Structural Database: a quarter of a million crystal structures and rising
FH Allen
ACTA CRYSTALLOGRAPHICA SECTION B-STRUCTURAL SCIENCE (2002)
Origin of the high piezoelectric response in PbZr1-xTixO3
R Guo et al.
PHYSICAL REVIEW LETTERS (2000)
The Protein Data Bank
HM Berman et al.
NUCLEIC ACIDS RESEARCH (2000)