Novel stable hard transparent conductors in TiO2-TiC system: Design materials from scratch

Ultrahard nanotwinned cubic boron nitride

(2013) Yongjun Tian et al.   NATURE

Unexpected Stable Stoichiometries of Sodium Chlorides

(2013) W. Zhang et al.   SCIENCE

New developments in evolutionary structure prediction algorithm USPEX

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

Microscopic theory of hardness and design of novel superhard crystals

(2012) Yongjun Tian et al.   INTERNATIONAL JOURNAL OF REFRACTORY METALS & HARD MATERIALS

Stability of xenon oxides at high pressures

(2012) Qiang Zhu et al.   Nature Chemistry

Past achievements and future challenges in the development of optically transparent electrodes

(2012) Klaus Ellmer   Nature Photonics

How Evolutionary Crystal Structure Prediction Works—and Why

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

Universal Phase Transitions ofB1-Structured Stoichiometric Transition Metal Carbides

(2011) Zhisheng Zhao et al.   INORGANIC CHEMISTRY

Modeling hardness of polycrystalline materials and bulk metallic glasses

(2011) Xing-Qiu Chen et al.   INTERMETALLICS

Equation of state of the NaCl-B2 phase up to 304 GPa

(2011) Takeshi Sakai et al.   JOURNAL OF APPLIED PHYSICS

Evolutionary search for superhard materials: Methodology and applications to forms of carbon and TiO2

(2011) Andriy O. Lyakhov et al.   PHYSICAL REVIEW B

Hardness ofT-carbon: Density functional theory calculations

(2011) Xing-Qiu Chen et al.   PHYSICAL REVIEW B

Van der Waals density functionals applied to solids

(2011) Jiří Klimeš et al.   PHYSICAL REVIEW B

Theoretical and Experimental Evidence for a New Post-Cotunnite Phase of Titanium Dioxide with Significant Optical Absorption

(2011) Haruhiko Dekura et al.   PHYSICAL REVIEW LETTERS

Unusual compression behavior ofTiO2polymorphs from first principles

(2010) Xiang-Feng Zhou et al.   PHYSICAL REVIEW B

Evolutionary Crystal Structure Prediction as a Method for the Discovery of Minerals and Materials

(2010) A. R. Oganov et al.   Reviews in Mineralogy & Geochemistry

PHON: A program to calculate phonons using the small displacement method

(2009) Dario Alfè   COMPUTER PHYSICS COMMUNICATIONS

High-pressure behavior ofTiO2as determined by experiment and theory

(2009) Yahya Al-Khatatbeh et al.   PHYSICAL REVIEW B

Bulk metallic glasses with large plasticity: Composition design from the structural perspective

(2008) Li Zhang et al.   ACTA MATERIALIA

Reaction of titanium with carbon in a laser heated diamond anvil cell and reevaluation of a proposed pressure-induced structural phase transition of TiC

(2008) Björn Winkler et al.   JOURNAL OF ALLOYS AND COMPOUNDS

Superhard semiconductingC3N2compounds predicted via first-principles calculations

(2008) Fubo Tian et al.   PHYSICAL REVIEW B

Electronegativity Identification of Novel Superhard Materials

(2008) Keyan Li et al.   PHYSICAL REVIEW LETTERS