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。Inverse Band Structure Design via Materials Database Screening: Application to Square Planar Thermoelectrics
Eric B. Isaacs et al.
CHEMISTRY OF MATERIALS (2018)
Material Discovery and Design Principles for Stable, High Activity Perovskite Cathodes for Solid Oxide Fuel Cells
Ryan Jacobs et al.
ADVANCED ENERGY MATERIALS (2018)
Anti-perovskite cathodes for lithium batteries
Ziheng Lu et al.
JOURNAL OF MATERIALS CHEMISTRY A (2018)
Stable hybrid organic-inorganic halide perovskites for photovoltaics from ab initio high-throughput calculations
Sabine Koerbel et al.
JOURNAL OF MATERIALS CHEMISTRY A (2018)
Inverse design in search of materials with target functionalities
Alex Zunger
NATURE REVIEWS CHEMISTRY (2018)
Performance of the strongly constrained and appropriately normed density functional for solid-state materials
Eric B. Isaacs et al.
PHYSICAL REVIEW MATERIALS (2018)
NOMAD: The FAIR concept for big data-driven materials science
Claudia Draxl et al.
MRS BULLETIN (2018)
Evaluating transition metal oxides within DFT-SCAN and SCAN plus U frameworks for solar thermochemical applications
Gopalakrishnan Sai Gautam et al.
PHYSICAL REVIEW MATERIALS (2018)
Physical descriptor for the Gibbs energy of inorganic crystalline solids and temperature-dependent materials chemistry
Christopher J. Bartel et al.
NATURE COMMUNICATIONS (2018)
Assessing the SCAN functional for itinerant electron ferromagnets
M. Ekholm et al.
PHYSICAL REVIEW B (2018)
Design of Lead-Free Inorganic Halide Perovskites for Solar Cells via Cation-Transmutation
Xin-Gang Zhao et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2017)
Computational prediction of new auxetic materials
John Dagdelen et al.
NATURE COMMUNICATIONS (2017)
Thermodynamic Routes to Novel Metastable Nitrogen-Rich Nitrides
Wenhao Sun et al.
CHEMISTRY OF MATERIALS (2017)
FactSage thermochemical software and databases, 2010-2016
C. W. Bale et al.
CALPHAD-COMPUTER COUPLING OF PHASE DIAGRAMS AND THERMOCHEMISTRY (2016)
AiiDA: automated interactive infrastructure and database for computational science
Giovanni Pizzi et al.
COMPUTATIONAL MATERIALS SCIENCE (2016)
Accurate first-principles structures and energies of diversely bonded systems from an efficient density functional
Jianwei Sun et al.
NATURE CHEMISTRY (2016)
The thermodynamic scale of inorganic crystalline metastability
Wenhao Sun et al.
SCIENCE ADVANCES (2016)
Energetics of MnO2 polymorphs in density functional theory
Daniil A. Kitchaev et al.
PHYSICAL REVIEW B (2016)
Computational Screening of 2D Materials for Photocatalysis
Arunima K. Singh et al.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2015)
Heats of formation of solids with error estimation: The mBEEF functional with and without fitted reference energies
Mohnish Pandey et al.
PHYSICAL REVIEW B (2015)
Strongly Constrained and Appropriately Normed Semilocal Density Functional
Jianwei Sun et al.
PHYSICAL REVIEW LETTERS (2015)
First principles phonon calculations in materials science
Atsushi Togo et al.
SCRIPTA MATERIALIA (2015)
The Open Quantum Materials Database (OQMD): assessing the accuracy of DFT formation energies
Scott Kirklin et al.
npj Computational Materials (2015)
Commentary: The Materials Project: A materials genome approach to accelerating materials innovation
Anubhav Jain et al.
APL MATERIALS (2013)
AFLOWLIB.ORG: A distributed materials properties repository from high-throughput ab initio calculations
Stefano Curtarolo et al.
COMPUTATIONAL MATERIALS SCIENCE (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)
Accuracy of density functional theory in predicting formation energies of ternary oxides from binary oxides and its implication on phase stability
Geoffroy Hautier et al.
PHYSICAL REVIEW B (2012)
Formation enthalpies by mixing GGA and GGA plus U calculations
Anubhav Jain et al.
PHYSICAL REVIEW B (2011)
First-principles study of the oxygen evolution reaction of lithium peroxide in the lithium-air battery
Yifei Mo et al.
PHYSICAL REVIEW B (2011)
Li-Fe-P-O2 phase diagram from first principles calculations
Shyue Ping Ong et al.
CHEMISTRY OF MATERIALS (2008)
Semiconductor thermochemistry in density functional calculations
Stephan Lany
PHYSICAL REVIEW B (2008)
Oxidation energies of transition metal oxides within the GGA+U framework
Lei Wang et al.
PHYSICAL REVIEW B (2006)
分享论文
