相关参考文献
注意:仅列出部分参考文献,下载原文获取全部文献信息。High-Throughput Computational Screening of New Li-Ion Battery Anode Materials
Scott Kirklin et al.
ADVANCED ENERGY MATERIALS (2013)
Sorting Stable versus Unstable Hypothetical Compounds: The Case of Multi-Functional ABX Half-Heusler Filled Tetrahedral Structures
Xiuwen Zhang et al.
ADVANCED FUNCTIONAL MATERIALS (2012)
A search model for topological insulators with high-throughput robustness descriptors
Kesong Yang et al.
NATURE MATERIALS (2012)
Correcting density functional theory for accurate predictions of compound enthalpies of formation: Fitted elemental-phase reference energies
Vladan Stevanovic et al.
PHYSICAL REVIEW B (2012)
Identification of Potential Photovoltaic Absorbers Based on First-Principles Spectroscopic Screening of Materials
Liping Yu et al.
PHYSICAL REVIEW LETTERS (2012)
Finding Density Functionals with Machine Learning
John C. Snyder et al.
PHYSICAL REVIEW LETTERS (2012)
Half-Heusler Semiconductors as Piezoelectrics
Anindya Roy et al.
PHYSICAL REVIEW LETTERS (2012)
Hexagonal ABC Semiconductors as Ferroelectrics
Joseph W. Bennett 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)
A high-throughput infrastructure for density functional theory calculations
Anubhav Jain et al.
COMPUTATIONAL MATERIALS SCIENCE (2011)
Detecting Novel Associations in Large Data Sets
David N. Reshef et al.
SCIENCE (2011)
Finding Nature's Missing Ternary Oxide Compounds Using Machine Learning and Density Functional Theory
Geoffroy Hautier et al.
CHEMISTRY OF MATERIALS (2010)
Ionic high-pressure form of elemental boron
Artem R. Oganov et al.
NATURE (2009)
Predicting stable stoichiometries of compounds via evolutionary global space-group optimization
Giancarlo Trimarchi et al.
PHYSICAL REVIEW B (2009)
Bayesian approach to cluster expansions
Tim Mueller et al.
PHYSICAL REVIEW B (2009)
Beyond the Data Deluge
Gordon Bell et al.
SCIENCE (2009)
Global space-group optimization problem: Finding the stablest crystal structure without constraints
Giancarlo Trimarchi et al.
PHYSICAL REVIEW B (2007)
Hydrogen storage in calcium alanate: First-principles thermodynamics and crystal structures
Christopher Wolverton et al.
PHYSICAL REVIEW B (2007)
USPEX - Evolutionary crystal structure prediction
Colin W. Glass et al.
COMPUTER PHYSICS COMMUNICATIONS (2006)
Predicting crystal structure by merging data mining with quantum mechanics
Christopher C. Fischer et al.
NATURE MATERIALS (2006)
Materials informatics
Krishna Rajan
MATERIALS TODAY (2005)
Predicting crystal structures with data mining of quantum calculations
S Curtarolo et al.
PHYSICAL REVIEW LETTERS (2003)