Recent developments in the Inorganic Crystal Structure Database: theoretical crystal structure data and related features

Ab initio investigations of structural, electronic and mechanical properties of aluminum nitride at standard and elevated pressures

(2018) Jelena Zagorac et al.   JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS

Cyclic oxidation of Ti3Al-based materials (CF-2:IL05)

(2018) I. Cvijović-Alagić et al.   CERAMICS INTERNATIONAL

NOMAD: The FAIR concept for big data-driven materials science

(2018) Claudia Draxl et al.   MRS BULLETIN

Barium Sulfide under Pressure: Discovery of Metastable Polymorphs and Investigation of Electronic Properties on ab Initio Level

(2017) Dejan Zagorac et al.   INORGANIC CHEMISTRY

Tungsten Disilicide (WSi2 ): Synthesis, Characterization, and Prediction of New Crystal Structures

(2017) Jelena Luković et al.   ZEITSCHRIFT FUR ANORGANISCHE UND ALLGEMEINE CHEMIE

Ab initio-based Monte Carlo and mean field studies of phase separated αNiSn (α =Ti1−xHfx, Ti1−xZrx, Hf1−xZrx) compounds with C1b structure

(2016) Joaquin Miranda Mena et al.   ACTA MATERIALIA

Computational materials design of crystalline solids

(2016) Keith T. Butler et al.   CHEMICAL SOCIETY REVIEWS

Electron Counting and a Large Family of Two-Dimensional Semiconductors

(2016) Mao-sheng Miao et al.   CHEMISTRY OF MATERIALS

High-Throughput Screening of Extrinsic Point Defect Properties in Si and Ge: Database and Applications

(2016) Michael Sluydts et al.   CHEMISTRY OF MATERIALS

Ab Initio Study of Phosphorus Anodes for Lithium- and Sodium-Ion Batteries

(2016) Martin Mayo et al.   CHEMISTRY OF MATERIALS

Identification of solid oxygen-containing Na-electrolytes: An assessment based on crystallographic and economic parameters

(2016) Falk Meutzner et al.   CRYSTAL RESEARCH AND TECHNOLOGY

Pb2MnTeO6 Double Perovskite: An Antipolar Anti-ferromagnet

(2016) Maria Retuerto et al.   INORGANIC CHEMISTRY

Density functional theory study of ferromagnetically and ferrimagnetically ordered spinel oxide Mn 3 O 4 . A quantum mechanical simulation of their IR and Raman spectra

(2016) T. Larbi et al.   JOURNAL OF ALLOYS AND COMPOUNDS

Electronic and optical properties of defect CdIn2Te4 chalcopyrite semiconductor: A first principle approach

(2016) S. Mishra et al.   MATERIALS CHEMISTRY AND PHYSICS

The Cambridge Structural Database

(2016) Colin R. Groom et al.   Acta Crystallographica Section B-Structural Science Crystal Engineering and Materials

On the Way to New Possible Na-Ion Conductors: The Voronoi-Dirichlet Approach, Data Mining and Symmetry Considerations in Ternary Na Oxides

(2015) Falk Meutzner et al.   CHEMISTRY-A EUROPEAN JOURNAL

Ab initio thermodynamics investigation of titanium hydrides

(2015) P.A.T. Olsson et al.   COMPUTATIONAL MATERIALS SCIENCE

Structural and Thermal Properties of Ternary Narrow-Gap Oxide Semiconductor; Wurtzite-Derived β-CuGaO2

(2015) Hiraku Nagatani et al.   INORGANIC CHEMISTRY

Theoretical Predictions of Novel Superconducting Phases of BaGe3 Stable at Atmospheric and High Pressures

(2015) Eva Zurek et al.   INORGANIC CHEMISTRY

Theoretical study of a screened Hartree–Fock exchange potential using position-dependent atomic dielectric constants

(2015) Tomomi Shimazaki et al.   JOURNAL OF CHEMICAL PHYSICS

Piezo-optic tensor of crystals from quantum-mechanical calculations

(2015) A. Erba et al.   JOURNAL OF CHEMICAL PHYSICS

Computational searches for iron oxides at high pressures

(2015) Gihan L Weerasinghe et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Hybrid functional band gap calculation of SnO 6 containing perovskites and their derived structures

(2015) Hyewon Lee et al.   JOURNAL OF SOLID STATE CHEMISTRY

A ternary Ni–Al–W EAM potential for Ni-based single crystal superalloys

(2015) Qin-Na Fan et al.   PHYSICA B-CONDENSED MATTER

Prediction of 10-fold coordinated TiO2and SiO2structures at multimegabar pressures

(2015) Matthew J. Lyle et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Interatomic pair potentials from DFT and molecular dynamics for Ca, Ba, and Sr hexaborides

(2015) Kevin M. Schmidt et al.   Journal of Materials Chemistry C

Dimensionality of Intermolecular Interactions in Layered Crystals by Electronic-Structure Theory and Geometric Analysis

(2014) Janine George et al.   INORGANIC CHEMISTRY

Theoretical Prediction and Experimental Confirmation of Unusual Ternary Ordered Semiconductor Compounds in Sr–Pb–S System

(2014) Shiqiang Hao et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Wurtzite CuGaO2: A New Direct and Narrow Band Gap Oxide Semiconductor Applicable as a Solar Cell Absorber

(2014) Takahisa Omata et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Atomistic modeling of diffuse scattering in cubic PbZrO3

(2014) M. Paściak et al.   PHASE TRANSITIONS

Prediction of structure candidates for zinc oxide as a function of pressure and investigation of their electronic properties

(2014) D. Zagorac et al.   PHYSICAL REVIEW B

How can Databases assist with the Prediction of Chemical Compounds?

(2014) J. Christian Schön   ZEITSCHRIFT FUR ANORGANISCHE UND ALLGEMEINE CHEMIE

Prediction of possible CaMnO3modifications using anab initiominimization data-mining approach

(2014) Jelena Zagorac et al.   Acta Crystallographica Section B-Structural Science Crystal Engineering and Materials

Materials Design and Discovery with High-Throughput Density Functional Theory: The Open Quantum Materials Database (OQMD)

(2013) James E. Saal et al.   JOM

The high-throughput highway to computational materials design

(2013) Stefano Curtarolo et al.   NATURE MATERIALS

AFLOWLIB.ORG: A distributed materials properties repository from high-throughput ab initio calculations

(2012) Stefano Curtarolo et al.   COMPUTATIONAL MATERIALS SCIENCE

Investigation of structural relations among the compounds in the ICSD using geometry based comparison techniques

(2012) M. Sultania et al.   STRUCTURAL CHEMISTRY

Crystallography Open Database (COD): an open-access collection of crystal structures and platform for world-wide collaboration

(2011) Saulius Gražulis et al.   NUCLEIC ACIDS RESEARCH

Ab initiostructure prediction for lead sulfide at standard and elevated pressures

(2011) D. Zagorac et al.   PHYSICAL REVIEW B

Finding Nature’s Missing Ternary Oxide Compounds Using Machine Learning and Density Functional Theory

(2010) Geoffroy Hautier et al.   CHEMISTRY OF MATERIALS

Data mining and accelerated electronic structure theory as a tool in the search for new functional materials

(2008) C. Ortiz et al.   COMPUTATIONAL MATERIALS SCIENCE

Structure prediction based onab initiosimulated annealing for boron nitride

(2008) K. Doll et al.   PHYSICAL REVIEW B