Expanding frontiers in materials chemistry and physics with multiple anions
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February 2018 |
An oxynitride, TaON, as an efficient water oxidation photocatalyst under visible light irradiation (λ ≤ 500 nm)
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January 2002 |
Iron-Based Layered Superconductor La[O 1- x F x ]FeAs ( x = 0.05−0.12) with T c = 26 K
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March 2008 |
A labile hydride strategy for the synthesis of heavily nitridized BaTiO3
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October 2015 |
BiCuSeO oxyselenides: new promising thermoelectric materials
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January 2014 |
Ag 4 V 2 O 6 F 2 (SVOF): A High Silver Density Phase and Potential New Cathode Material for Implantable Cardioverter Defibrillators
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October 2008 |
Efficient Nonsacrificial Water Splitting through Two-Step Photoexcitation by Visible Light using a Modified Oxynitride as a Hydrogen Evolution Photocatalyst
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April 2010 |
New developments in the Inorganic Crystal Structure Database (ICSD): accessibility in support of materials research and design
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May 2002 |
Novel mixed polyanions lithium-ion battery cathode materials predicted by high-throughput ab initio computations
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January 2011 |
High-Throughput Computational Screening of New Li-Ion Battery Anode Materials
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September 2012 |
Phosphates as Lithium-Ion Battery Cathodes: An Evaluation Based on High-Throughput ab Initio Calculations
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August 2011 |
High-throughput computational design of cathode coatings for Li-ion batteries
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December 2016 |
High-throughput screening of high-capacity electrodes for hybrid Li-ion–Li–O 2 cells
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January 2014 |
Thermodynamic Aspects of Cathode Coatings for Lithium-Ion Batteries
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August 2014 |
Computational screening of perovskite metal oxides for optimal solar light capture
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January 2012 |
High-Throughput Computational Screening of Perovskites for Thermochemical Water Splitting Applications
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July 2016 |
Rational Design: A High-Throughput Computational Screening and Experimental Validation Methodology for Lead-Free and Emergent Hybrid Perovskites
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March 2017 |
High-Throughput Computation of Thermal Conductivity of High-Temperature Solid Phases: The Case of Oxide and Fluoride Perovskites
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December 2016 |
High-throughput screening of perovskite alloys for piezoelectric performance and thermodynamic stability
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April 2014 |
High-throughput DFT calculations of formation energy, stability and oxygen vacancy formation energy of ABO3 perovskites
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October 2017 |
Finding Unprecedentedly Low-Thermal-Conductivity Half-Heusler Semiconductors via High-Throughput Materials Modeling
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February 2014 |
Machine-learning-accelerated high-throughput materials screening: Discovery of novel quaternary Heusler compounds
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December 2018 |
High-Throughput Machine-Learning-Driven Synthesis of Full-Heusler Compounds
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October 2016 |
The joint automated repository for various integrated simulations (JARVIS) for data-driven materials design
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November 2020 |
Materials Design and Discovery with High-Throughput Density Functional Theory: The Open Quantum Materials Database (OQMD)
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September 2013 |
AFLOWLIB.ORG: A distributed materials properties repository from high-throughput ab initio calculations
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June 2012 |
AFLOW: An automatic framework for high-throughput materials discovery
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June 2012 |
A high-throughput infrastructure for density functional theory calculations
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June 2011 |
The Computational Materials Repository
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November 2012 |
The Open Quantum Materials Database (OQMD): assessing the accuracy of DFT formation energies
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December 2015 |
Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set
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July 1996 |
Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set
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October 1996 |
Inhomogeneous Electron Gas
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November 1964 |
Self-Consistent Equations Including Exchange and Correlation Effects
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November 1965 |
Generalized Gradient Approximation Made Simple
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October 1996 |
From ultrasoft pseudopotentials to the projector augmented-wave method
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January 1999 |
Electron-energy-loss spectra and the structural stability of nickel oxide: An LSDA+U study
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January 1998 |
Oxidation energies of transition metal oxides within the GGA + U framework
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May 2006 |
Formation enthalpies by mixing GGA and GGA + U calculations
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July 2011 |
The quickhull algorithm for convex hulls
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December 1996 |
First-Principles Determination of Multicomponent Hydride Phase Diagrams: Application to the Li-Mg-N-H System
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September 2007 |
The thermodynamic scale of inorganic crystalline metastability
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November 2016 |
First principles phonon calculations in materials science
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November 2015 |
Particlelike Phonon Propagation Dominates Ultralow Lattice Thermal Conductivity in Crystalline Tl 3 VSe 4
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February 2020 |
Compressive sensing lattice dynamics. II. Efficient phonon calculations and long-range interactions
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November 2019 |
Compressive sensing lattice dynamics. I. General formalism
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November 2019 |
Atom sizes and bond lengths in molecules and crystals
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April 1991 |
Python Materials Genomics (pymatgen): A robust, open-source python library for materials analysis
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February 2013 |
A fast and robust algorithm for Bader decomposition of charge density
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June 2006 |
Special quasirandom structures
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July 1990 |
The alloy theoretic automated toolkit: A user guide
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December 2002 |
Tailoring the Morphology of LiCoO 2 : A First Principles Study
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August 2009 |
Local environment dependent GGA + U method for accurate thermochemistry of transition metal compounds
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September 2014 |
Hierarchical metastable γ-TaON hollow structures for efficient visible-light water splitting
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January 2013 |
Darstellung der Oxidnitride VON, NbON und TaON. Die Kristallstruktur von NbON und TaON
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February 1977 |
Synthesis and Properties of Tantalum Oxide Nitride, TaON
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October 1965 |
Anion ordering in NaON: a powder neutron-diffraction investigation
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March 1974 |
Refinement of the structure of Si2N2O
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November 1991 |
Time-of-flight neutron diffraction study of germanium nitride oxide, Ge2N2O
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January 1979 |
Synthese et caracterisation de l'oxynitrure de germanium Ge2N2O
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September 1977 |
Crystal Structure of the Phosphorus Oxynitride P4ON6
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February 1995 |
Darstellung und kristallstruktur der calciumpnictidoxide Ca4P2O und Ca4As2O
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December 1988 |
Refinement of the crystal structure of tetracalcium diphosphide oxide, Ca4 P2O
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April 1998 |
Darstellung und Kristallstruktur der Strontium- und Bariumpnictidoxide Sr4P2O, Sr4As2O, Ba4P2O und Ba4As2O
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May 1991 |
On Metallic Phases in the Ti-P-O and Zr-P-O Systems.
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January 1954 |
Crystal structure of tetraytterbium diarsenide oxide, Yb4As2O
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April 1998 |
Europium arsenic oxide Eu 4 As 2 O: a filled La 2 Sb structure and its relation to the K 2 NiF 4 and GeTeU types
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October 1977 |
Synthesis and Crystal Structure of δ-TaON, a Metastable Polymorph of Tantalum Oxide Nitride
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October 2014 |
High-Mobility Electron Conduction in Oxynitride: Anatase TaON
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December 2013 |
Thermochemistry of Phosphorus Oxynitrides: PON and LiNaPON Glasses
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January 2000 |
On the Anion Distribution in Zr7O8N4
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November 2007 |
Niobium–aluminum oxynitride prepared by ammonolysis of oxide precursor obtained through the citrate route
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August 2009 |
�ber Kristallstruktur und Hochtemperaturverhalten von Zr2ON2
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January 1997 |
Structure of Zr2ON2 by Neutron Powder Diffraction: The Absence of Nitride–Oxide Ordering
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September 1999 |
Disordered crystal structure of 20H-AlON, Al10O3N8
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October 2015 |
Electron density distribution and crystal structure of 21R-AlON, Al7O3N5
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May 2013 |
Electron density distribution and crystal structure of 27R-AlON, Al9O3N7
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August 2013 |
Zr 4 O 5 N 2 − Intergrowth of Fluorite and Bixbyite Anion Layers Formed by Coupled Site-Selective Anion and Vacancy Ordering
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April 2003 |
Synthesis, Crystal Structure, Electrical, Magnetic, and Electrochemical Lithium Intercalation Properties of VanadiumOxynitrides
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March 1996 |
Isothermal compression of nitrogen doped zirconia/zirconium oxonitride Zr7O11N2 and equation of states
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August 2007 |
Synthesis and Approximated Crystal and Electronic Structure of a Proposed New Tantalum Oxide Nitride Ta3O6N
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March 2010 |
Beware of plausible predictions of fantasy materials
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February 2019 |
Thermodynamic Routes to Novel Metastable Nitrogen-Rich Nitrides
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August 2017 |
Statistical Analysis of Coordination Environments in Oxides
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September 2017 |
Oxidation states and ionicity
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October 2018 |
Sr 3 CrN 3 : A New Electride with a Partially Filled d -Shell Transition Metal
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June 2019 |
Zur Chemie und Strukturchemie der Phosphide und Polyphosphide. 20. Darstellung, Struktur und Eigenschaften der Alkalimetallmonophosphide NaP und KP
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January 1979 |
The nitrides and oxide-nitrides of tungsten
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September 1954 |
Fast Mass Transport Kinetics in B 20 H 16 : A High-Capacity Hydrogen Storage Material
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September 2013 |
High-throughput Z T predictions of nanoporous bulk materials as next-generation thermoelectric materials: A material genome approach
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May 2016 |