Conceptual Inorganic Materials Discovery - A Road Map

Structure Prediction for PbS and ZnO at Different Pressures and Visualization of the Energy Landscapes

(2016) D. Zagorac et al.   ACTA PHYSICA POLONICA A

Computational prediction and characterization of single-layer CrS2

(2014) Houlong L. Zhuang et al.   APPLIED PHYSICS LETTERS

Ab initiostudy of AlN: Anisotropic thermal expansion, phase diagram, and high-temperature rocksalt to wurtzite phase transition

(2014) Steve Schmerler et al.   PHYSICAL REVIEW B

The energy landscape concept and its implications for synthesis planning

(2014) Martin Jansen   PURE AND APPLIED CHEMISTRY

The high-throughput highway to computational materials design

(2013) Stefano Curtarolo et al.   NATURE MATERIALS

Density functional theory in materials science

(2013) Jörg Neugebauer et al.   Wiley Interdisciplinary Reviews-Computational Molecular Science

Commentary: The Materials Project: A materials genome approach to accelerating materials innovation

(2013) Anubhav Jain et al.   APL Materials

Structure prediction and energy landscape exploration in the zinc oxide system

(2013) Dejan Zagorac et al.   Processing and Application of Ceramics

Ab Initio-Based Prediction of Phase Diagrams: Application to Magnetic Shape Memory Alloys

(2012) Tilmann Hickel et al.   ADVANCED ENGINEERING MATERIALS

Materials Discovery by Flux Crystal Growth: Quaternary and Higher Order Oxides

(2012) Daniel E. Bugaris et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Structural transformation and vibrational properties of BaC2at high pressure

(2012) I. Efthimiopoulos et al.   PHYSICAL REVIEW B

How Evolutionary Crystal Structure Prediction Works—and Why

(2011) Artem R. Oganov et al.   ACCOUNTS OF CHEMICAL RESEARCH

High-pressure experimental study on Rb2S: antifluorite to Ni2In-type phase transitions

(2011) David Santamaria-Perez et al.   ACTA CRYSTALLOGRAPHICA SECTION B-STRUCTURAL SCIENCE

Ab Initio Energy Landscape of GeF2: A System Featuring Lone Pair Structure Candidates

(2011) Klaus Doll et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

A Universal Representation of the States of Chemical Matter Including Metastable Configurations in Phase Diagrams

(2011) Martin Jansen et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

In-Situ Monitoring of the Formation of Crystalline Solids

(2011) Nicole Pienack et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Opportunities and challenges for first-principles materials design and applications to Li battery materials

(2011) Gerbrand Ceder   MRS BULLETIN

Addressing chemical diversity by employing the energy landscape concept

(2010) Martin Jansen et al.   ACTA CRYSTALLOGRAPHICA SECTION A

THE EVOLUTION OF HTS: Tc-EXPERIMENT PERSPECTIVES

(2010) C. W. Chu   INTERNATIONAL JOURNAL OF MODERN PHYSICS B

Global Exploration of the Enthalpy Landscape of Calcium Carbide

(2010) A. Kulkarni et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Ab initio prediction of low-temperature phase diagrams in the Al–Ga–In–As system, MAs–M′As (M, M′ = Al, Ga or In) and AlAs–GaAs–InAs, via the global study of energy landscapes

(2010) Ilya V. Pentin et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Ab initioprediction of low-temperature parts of the phase diagram for theMSb-M′Sb(M, M′=Al, Ga, or In) and AlSb-GaSb-InSb systems

(2010) I. V. Pentin et al.   PHYSICAL REVIEW B

A Temperature-dependent Structural Study ofanti-ReO3-type Na3N: to Distort or not to Distort?

(2010) Grigori V. Vajenine et al.   ZEITSCHRIFT FUR ANORGANISCHE UND ALLGEMEINE CHEMIE

Rational Synthesis and Characterization of a New Family of Low Thermal Conductivity Misfit Layer Compounds [(PbSe)0.99]m(WSe2)n†

(2009) Qiyin Lin et al.   CHEMISTRY OF MATERIALS

Prediction, determination and validation of phase diagrams via the global study of energy landscapes

(2009) J. C. Schön et al.   International Journal of Materials Research

Predicting solid compounds via global exploration of the energy landscape of solids on theab initiolevel without recourse to experimental information

(2009) J. Christian Schön et al.   PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS

Structural phase transitions of sodium nitride at high pressure

(2009) G. V. Vajenine et al.   PHYSICAL REVIEW B

Experimental Substantiation of the “Energy Landscape Concept” for Solids: Synthesis of a New Modification of LiBr

(2008) Yvonne Liebold-Ribeiro et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Stability of Alkali Metal Halide Polymorphs as a Function of Pressure

(2008) Željko P. Čančarević et al.   Chemistry-An Asian Journal

Free enthalpy landscape of SrO

(2008) J. C. Schön et al.   JOURNAL OF CHEMICAL PHYSICS

Predictions of effective physical properties of complex multiphase materials

(2008) M WANG et al.   MATERIALS SCIENCE & ENGINEERING R-REPORTS

Crystal structure prediction from first principles

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

Structure prediction based onab initiosimulated annealing for boron nitride

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

First-Principles Prediction of a Ground State Crystal Structure of Magnesium Borohydride

(2008) V. Ozolins et al.   PHYSICAL REVIEW LETTERS

Ab initio prediction of the low-temperature phase diagrams in the systems MBr–MCl (M=Li, Na, K)

(2007) J.C. Schön et al.   SOLID STATE SCIENCES