An efficient algorithm for finding the minimum energy path for cation migration in ionic materials

First-principles evaluation of multi-valent cation insertion into orthorhombic V2O5

(2015) Gopalakrishnan Sai Gautam et al.   CHEMICAL COMMUNICATIONS

The Intercalation Phase Diagram of Mg in V2O5 from First-Principles

(2015) Gopalakrishnan Sai Gautam et al.   CHEMISTRY OF MATERIALS

Understanding the Initial Stages of Reversible Mg Deposition and Stripping in Inorganic Nonaqueous Electrolytes

(2015) Pieremanuele Canepa et al.   CHEMISTRY OF MATERIALS

Materials Design Rules for Multivalent Ion Mobility in Intercalation Structures

(2015) Ziqin Rong et al.   CHEMISTRY OF MATERIALS

FireWorks: a dynamic workflow system designed for high-throughput applications

(2015) Anubhav Jain et al.   CONCURRENCY AND COMPUTATION-PRACTICE & EXPERIENCE

Elucidating the structure of the magnesium aluminum chloride complex electrolyte for magnesium-ion batteries

(2015) Pieremanuele Canepa et al.   Energy & Environmental Science

Accelerating Electrolyte Discovery for Energy Storage with High-Throughput Screening

(2015) Lei Cheng et al.   Journal of Physical Chemistry Letters

Design principles for solid-state lithium superionic conductors

(2015) Yan Wang et al.   NATURE MATERIALS

Insights into Diffusion Mechanisms in P2 Layered Oxide Materials by First-Principles Calculations

(2014) Yifei Mo et al.   CHEMISTRY OF MATERIALS

Designing the next generation high capacity battery electrodes

(2014) H.-C. Yu et al.   Energy & Environmental Science

Structures, Thermodynamics, and Li+ Mobility of Li10GeP2S12: A First-Principles Analysis

(2014) Fuming Du et al.   Journal of Physical Chemistry C

Elemental vacancy diffusion database from high-throughput first-principles calculations for fcc and hcp structures

(2014) Thomas Angsten et al.   NEW JOURNAL OF PHYSICS

Phase Stability of Post-spinel Compound AMn2O4 (A = Li, Na, or Mg) and Its Application as a Rechargeable Battery Cathode

(2013) Chen Ling et al.   CHEMISTRY OF MATERIALS

Electrochemistry of Hollandite α-MnO2: Li-Ion and Na-Ion Insertion and Li2O Incorporation

(2013) David A. Tompsett et al.   CHEMISTRY OF MATERIALS

A Critical Review of the Li Insertion Mechanisms in LiFePO4Electrodes

(2013) Rahul Malik et al.   JOURNAL OF THE ELECTROCHEMICAL SOCIETY

Electrochemical and Spectroscopic Analysis of Mg2+ Intercalation into Thin Film Electrodes of Layered Oxides: V2O5 and MoO3

(2013) Gregory Gershinsky et al.   LANGMUIR

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

(2013) Anubhav Jain et al.   APL Materials

Enhanced Charge-Transfer Kinetics by Anion Surface Modification of LiFePO4

(2012) Kyu-Sung Park et al.   CHEMISTRY OF MATERIALS

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

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

A generalized solid-state nudged elastic band method

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

Si/Ge Double-Layered Nanotube Array as a Lithium Ion Battery Anode

(2011) Taeseup Song et al.   ACS Nano

Calculations of Li-Ion Diffusion in Olivine Phosphates

(2011) Gopi Krishna Phani Dathar et al.   CHEMISTRY OF MATERIALS

Tailoring Native Defects in LiFePO4: Insights from First-Principles Calculations

(2011) Khang Hoang et al.   CHEMISTRY OF MATERIALS

A high-throughput infrastructure for density functional theory calculations

(2011) Anubhav Jain et al.   COMPUTATIONAL MATERIALS SCIENCE

Voltage, stability and diffusion barrier differences between sodium-ion and lithium-ion intercalation materials

(2011) Shyue Ping Ong et al.   Energy & Environmental Science

Kinetics of non-equilibrium lithium incorporation in LiFePO4

(2011) Rahul Malik et al.   NATURE MATERIALS

High power lithium ion battery materials by computational design

(2011) Stefan Adams et al.   PHYSICA STATUS SOLIDI A-APPLICATIONS AND MATERIALS SCIENCE

Comparison of small polaron migration and phase separation in olivine LiMnPO4and LiFePO4using hybrid density functional theory

(2011) Shyue Ping Ong et al.   PHYSICAL REVIEW B

First-principles study of competing mechanisms of nondilute Li diffusion in spinel LixTiS2

(2011) Jishnu Bhattacharya et al.   PHYSICAL REVIEW B

Thermal stabilities of delithiated olivine MPO4 (M=Fe, Mn) cathodes investigated using first principles calculations

(2010) Shyue Ping Ong et al.   ELECTROCHEMISTRY COMMUNICATIONS

Alloys of platinum and early transition metals as oxygen reduction electrocatalysts

(2009) J. Greeley et al.   Nature Chemistry

Free Energies of Chemical Reactions in Solution and in Enzymes with Ab Initio Quantum Mechanics/Molecular Mechanics Methods

(2008) Hao Hu et al.   Annual Review of Physical Chemistry

Optimization methods for finding minimum energy paths

(2008) Daniel Sheppard et al.   JOURNAL OF CHEMICAL PHYSICS

An ab initio Study of Reduction of V2O5 through the Formation of Oxygen Vacancies and Li Intercalation

(2008) David O. Scanlon et al.   Journal of Physical Chemistry C