β-MnO2 as a cathode material for lithium ion batteries from first principles calculations

Controllable Synthesis of Hollow Bipyramid β-MnO2 and Its High Electrochemical Performance for Lithium Storage

(2012) Wei-Min Chen et al.   ACS Applied Materials & Interfaces

α-MnO2 nanotubes: high surface area and enhanced lithium battery properties

(2012) Lihong Li et al.   CHEMICAL COMMUNICATIONS

Capture Lithium in αMnO2: Insights from First Principles

(2012) Chen Ling et al.   CHEMISTRY OF MATERIALS

Insights into Changes in Voltage and Structure of Li2FeSiO4 Polymorphs for Lithium-Ion Batteries

(2012) C. Eames et al.   CHEMISTRY OF MATERIALS

Density Functional Investigation on Li2MnO3

(2012) Ruijuan Xiao et al.   CHEMISTRY OF MATERIALS

Crystal Structure, Energetics, And Electrochemistry of Li2FeSiO4 Polymorphs from First Principles Calculations

(2012) A. Saracibar et al.   CHEMISTRY OF MATERIALS

Constrained Broyden Dimer Method with Bias Potential for Exploring Potential Energy Surface of Multistep Reaction Process

(2012) Cheng Shang et al.   Journal of Chemical Theory and Computation

From the computer to the laboratory: materials discovery and design using first-principles calculations

(2012) Geoffroy Hautier et al.   JOURNAL OF MATERIALS SCIENCE

Importance of anisotropic Coulomb interactions and exchange to the band gap and antiferromagnetism ofβ-MnO2from DFT+U

(2012) D. A. Tompsett et al.   PHYSICAL REVIEW B

The influence of charge ordering on the phase stability of spinel LiNi2O4

(2012) Akihide Kuwabara et al.   RSC Advances

First-Principles Calculations of Clean, Oxidized, and Reduced β-MnO2 Surfaces

(2011) Gloria A. E. Oxford et al.   Journal of Physical Chemistry C

A study on charge storage mechanism of α-MnO2 by occupying tunnels with metal cations (Ba2+, K+)

(2011) Dengyun Zhai et al.   JOURNAL OF POWER SOURCES

Manganese oxide-based materials as electrochemical supercapacitor electrodes

(2010) Weifeng Wei et al.   CHEMICAL SOCIETY REVIEWS

Mechanism and Tafel Lines of Electro-Oxidation of Water to Oxygen on RuO2(110)

(2010) Ya-Hui Fang et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Mechanism and Activity of Photocatalytic Oxygen Evolution on Titania Anatase in Aqueous Surroundings

(2010) Ye-Fei Li et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

First principles computational materials design for energy storage materials in lithium ion batteries

(2009) Ying Shirley Meng et al.   Energy & Environmental Science

Predicting the Electrochemical Properties of MnO2Nanomaterials Used in Rechargeable Li Batteries: Simulating Nanostructure at the Atomistic Level

(2009) Thi X. T. Sayle et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Nondilute diffusion from first principles: Li diffusion inLixTiS2

(2008) Anton Van der Ven et al.   PHYSICAL REVIEW B