Accelerated discovery of two crystal structure types in a complex inorganic phase field

Identification of Novel Cu, Ag, and Au Ternary Oxides from Global Structural Prediction

(2015) Tiago F. T. Cerqueira et al.   CHEMISTRY OF MATERIALS

Materials discovery via CALYPSO methodology

(2015) Yanchao Wang et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Prediction and accelerated laboratory discovery of previously unknown 18-electron ABX compounds

(2015) Romain Gautier et al.   Nature Chemistry

Crystal structure refinement withSHELXL

(2015) George M. Sheldrick   Acta Crystallographica Section C-Structural Chemistry

Review: Down Conversion Materials for Solid-State Lighting

(2014) Joanna McKittrick et al.   JOURNAL OF THE AMERICAN CERAMIC SOCIETY

Crystallography with powders

(2014) Anthony K. Cheetham et al.   NATURE MATERIALS

How can Databases assist with the Prediction of Chemical Compounds?

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

Computationally Assisted Identification of Functional Inorganic Materials

(2013) M. S. Dyer et al.   SCIENCE

Constrained evolutionary algorithm for structure prediction of molecular crystals: methodology and applications

(2012) Qiang Zhu et al.   ACTA CRYSTALLOGRAPHICA SECTION B-STRUCTURAL SCIENCE

Python Materials Genomics (pymatgen): A robust, open-source python library for materials analysis

(2012) Shyue Ping Ong et al.   COMPUTATIONAL MATERIALS SCIENCE

New developments in evolutionary structure prediction algorithm USPEX

(2012) Andriy O. Lyakhov et al.   COMPUTER PHYSICS COMMUNICATIONS

Synthesis, Computed Stability, and Crystal Structure of a New Family of Inorganic Compounds: Carbonophosphates

(2012) Hailong Chen et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Energetics of hydrogen/lithium complexes in silicon analyzed using the Maxwell construction

(2011) Andrew J. Morris et al.   PHYSICAL REVIEW B

Stabilization of a Complex Perovskite Superstructure under Ambient Conditions: Influence of Cation Composition and Ordering, and Evaluation as an SOFC Cathode

(2010) A. Demont et al.   CHEMISTRY OF MATERIALS

Data Mined Ionic Substitutions for the Discovery of New Compounds

(2010) Geoffroy Hautier et al.   INORGANIC CHEMISTRY

Structural, electronic, optical and thermodynamic properties of SrxCa1−xO, BaxSr1−xO and BaxCa1−xO alloys

(2010) M.A. Ghebouli et al.   JOURNAL OF ALLOYS AND COMPOUNDS

OLEX2: a complete structure solution, refinement and analysis program

(2009) Oleg V. Dolomanov et al.   JOURNAL OF APPLIED CRYSTALLOGRAPHY

Interstitial oxide ion conductivity in the layered tetrahedral network melilite structure

(2008) Xiaojun Kuang et al.   NATURE MATERIALS

Crystal structure prediction from first principles

(2008) Scott M. Woodley et al.   NATURE MATERIALS