Predicting kinetics of polymorphic transformations from structure mapping and coordination analysis

Computational Search for Novel Hard Chromium-Based Materials

(2017) Alexander G. Kvashnin et al.   Journal of Physical Chemistry Letters

A fingerprint based metric for measuring similarities of crystalline structures

(2016) Li Zhu et al.   JOURNAL OF CHEMICAL PHYSICS

Sampling Polymorphs of Ionic Solids using Random Superlattices

(2016) Vladan Stevanović   PHYSICAL REVIEW LETTERS

Computational predictions of energy materials using density functional theory

(2016) Anubhav Jain et al.   Nature Reviews Materials

The thermodynamic scale of inorganic crystalline metastability

(2016) W. Sun et al.   Science Advances

Design of Semiconducting TetrahedralMn1−xZnxOAlloys and Their Application to Solar Water Splitting

(2015) Haowei Peng et al.   Physical Review X

The metallization and superconductivity of dense hydrogen sulfide

(2014) Yinwei Li et al.   JOURNAL OF CHEMICAL PHYSICS

Proposed definition of crystal substructure and substructural similarity

(2014) Lusann Yang et al.   PHYSICAL REVIEW B

Relation between the Dynamics of Glassy Clusters and Characteristic Features of their Energy Landscape

(2014) Sandip De et al.   PHYSICAL REVIEW LETTERS

SnO2: A comprehensive review on structures and gas sensors

(2014) Soumen Das et al.   PROGRESS IN MATERIALS SCIENCE

Variable cell nudged elastic band method for studying solid–solid structural phase transitions

(2013) Guang-Rui Qian et al.   COMPUTER PHYSICS COMMUNICATIONS

Metrics for measuring distances in configuration spaces

(2013) Ali Sadeghi et al.   JOURNAL OF CHEMICAL PHYSICS

Communication: From graphite to diamond: Reaction pathways of the phase transition

(2012) Penghao Xiao et al.   JOURNAL OF CHEMICAL PHYSICS

A generalized solid-state nudged elastic band method

(2012) Daniel Sheppard et al.   JOURNAL OF CHEMICAL PHYSICS

Low-energy silicon allotropes with strong absorption in the visible for photovoltaic applications

(2012) Silvana Botti et al.   PHYSICAL REVIEW B

Correcting density functional theory for accurate predictions of compound enthalpies of formation: Fitted elemental-phase reference energies

(2012) Vladan Stevanović et al.   PHYSICAL REVIEW B

Phosphates as Lithium-Ion Battery Cathodes: An Evaluation Based on High-Throughputab InitioCalculations

(2011) Geoffroy Hautier et al.   CHEMISTRY OF MATERIALS

Identifying duplicate crystal structures: XtalComp, an open-source solution

(2011) David C. Lonie et al.   COMPUTER PHYSICS COMMUNICATIONS

Universal Electrostatic Origin of Cation Ordering in A2BO4Spinel Oxides

(2011) Vladan Stevanović et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Nucleation mechanism for the direct graphite-to-diamond phase transition

(2011) Rustam Z. Khaliullin et al.   NATURE MATERIALS

Structural richness of ionic binary materials: An exploration of the energy landscape of magnesium oxide

(2011) Martijn A. Zwijnenburg et al.   PHYSICAL REVIEW B

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

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

Simple Point-Ion Electrostatic Model Explains the Cation Distribution in Spinel Oxides

(2010) Vladan Stevanović et al.   PHYSICAL REVIEW LETTERS

Apparent Scarcity of Low-Density Polymorphs of Inorganic Solids

(2010) Martijn A. Zwijnenburg et al.   PHYSICAL REVIEW LETTERS

Chemical accuracy for the van der Waals density functional

(2009) Jiří Klimeš et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Crystal structure prediction from first principles

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

Algorithm for generating derivative structures

(2008) Gus L. W. Hart et al.   PHYSICAL REVIEW B