Stable Crystalline Forms of Na Polysulfides: Experiment versus Ab Initio Computational Prediction

Insight into the role of Li2S2 in Li–S batteries: a first-principles study

(2015) Guochun Yang et al.   Journal of Materials Chemistry A

Ab Initio Structure Search and in Situ 7Li NMR Studies of Discharge Products in the Li–S Battery System

(2014) Kimberly A. See et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Performance Improvement of Magnesium Sulfur Batteries with Modified Non-Nucleophilic Electrolytes

(2014) Zhirong Zhao-Karger et al.   Advanced Energy Materials

A High-Energy Room-Temperature Sodium-Sulfur Battery

(2013) Sen Xin et al.   ADVANCED MATERIALS

Lithiation of silicon via lithium Zintl-defect complexes from first principles

(2013) Andrew J. Morris et al.   PHYSICAL REVIEW B

New Approaches for High Energy Density Lithium–Sulfur Battery Cathodes

(2012) Scott Evers et al.   ACCOUNTS OF CHEMICAL RESEARCH

Challenges and Prospects of Lithium–Sulfur Batteries

(2012) Arumugam Manthiram et al.   ACCOUNTS OF CHEMICAL RESEARCH

New developments in evolutionary structure prediction algorithm USPEX

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

How Evolutionary Crystal Structure Prediction Works—and Why

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

Novel mixed polyanions lithium-ion battery cathode materials predicted by high-throughput ab initio computations

(2011) Geoffroy Hautier et al.   JOURNAL OF MATERIALS CHEMISTRY

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

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

QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials

(2009) Paolo Giannozzi et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Evolutionary crystal structure prediction as a tool in materials design

(2008) Artem R Oganov et al.   JOURNAL OF PHYSICS-CONDENSED MATTER