Structural stability and stabilization of Li2MoO3

Evidence for anionic redox activity in a tridimensional-ordered Li-rich positive electrode β-Li2IrO3

(2017) Paul E. Pearce et al.   NATURE MATERIALS

Vacancy-induced MnO6 distortion and its impacts on structural transition of Li2MnO3

(2017) Yurui Gao et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Assessment of van der Waals inclusive density functional theory methods for layered electroactive materials

(2017) Ariel Lozano et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Structural Understanding of Superior Battery Properties of Partially Ni-Doped Li2MnO3 as Cathode Material

(2016) Toshiyuki Matsunaga et al.   Journal of Physical Chemistry Letters

Enhanced electrochemical performance of Ti-doped Li1.2Mn0.54Co0.13Ni0.13O2 for lithium-ion batteries

(2016) Xin Feng et al.   JOURNAL OF POWER SOURCES

Spinel-layered integrate structured nanorods with both high capacity and superior high-rate capability as cathode material for lithium-ion batteries

(2016) Huibing He et al.   Nano Research

Selecting Substituent Elements for Li-Rich Mn-Based Cathode Materials by Density Functional Theory (DFT) Calculations

(2015) Yurui Gao et al.   CHEMISTRY OF MATERIALS

van der Waals Interactions in Layered Lithium Cobalt Oxides

(2015) Muratahan Aykol et al.   Journal of Physical Chemistry C

Visualization of O-O peroxo-like dimers in high-capacity layered oxides for Li-ion batteries

(2015) E. McCalla et al.   SCIENCE

Feasibility of Using Li2MoO3 in Constructing Li-Rich High Energy Density Cathode Materials

(2014) Jun Ma et al.   CHEMISTRY OF MATERIALS

Molybdenum Substitution for Improving the Charge Compensation and Activity of Li2MnO3

(2014) Jun Ma et al.   CHEMISTRY-A EUROPEAN JOURNAL

Role of van der Waals Forces in Thermodynamics and Kinetics of Layered Transition Metal Oxide Electrodes: Alkali and Alkaline-Earth Ion Insertion into V2O5

(2014) Javier Carrasco   Journal of Physical Chemistry C

DFT + U Analysis of Structural, Electronic, and Magnetic Properties of Mn–As–Sb Ternary Systems

(2014) A. Dahani et al.   Journal of Superconductivity and Novel Magnetism

Electrochemical performances of 0.9Li2MnO3–0.1Li(Mn0.375Ni0.375Co0.25)O2 cathodes: Role of the cycling induced layered to spinel phase transformation

(2014) C. Ghanty et al.   SOLID STATE IONICS

The Influence of Functionals on Density Functional Theory Calculations of the Properties of Reducible Transition Metal Oxide Catalysts

(2013) Andrew “Bean” Getsoian et al.   Journal of Physical Chemistry C

Reversible anionic redox chemistry in high-capacity layered-oxide electrodes

(2013) M. Sathiya et al.   NATURE MATERIALS

Density Functional Investigation on Li2MnO3

(2012) Ruijuan Xiao et al.   CHEMISTRY OF MATERIALS

First-principles study of ferromagnetism in Zn- and Cd-doped SnO2

(2012) Hui Yang et al.   JOURNAL OF MAGNETISM AND MAGNETIC MATERIALS

Surface modification of Li1.2Mn0.54Co0.13Ni0.13O2 with conducting polypyrrole

(2012) Chengren Wu et al.   JOURNAL OF POWER SOURCES

Accuracy of density functional theory in predicting formation energies of ternary oxides from binary oxides and its implication on phase stability

(2012) Geoffroy Hautier et al.   PHYSICAL REVIEW B

Choice of U for DFT+U Calculations for Titanium Oxides

(2011) Zhenpeng Hu et al.   Journal of Physical Chemistry C

Quasi-one-dimensional electronic structure of hollandite ruthenateK2Ru8O16

(2011) T. Toriyama et al.   PHYSICAL REVIEW B

The active role played by nonmagnetic Sr in magnetostructural coupling in SrTcO3 from first principles

(2011) Chun-Lan Ma et al.   PHYSICS LETTERS A

Methane oxidation on Pd–Ceria: A DFT study of the mechanism over PdxCe1−xO2, Pd, and PdO

(2010) Adam D. Mayernick et al.   JOURNAL OF CATALYSIS

First-principles study on lithium removal from Li2MnO3

(2008) Yukinori Koyama et al.   JOURNAL OF POWER SOURCES

Single-crystal synthesis and structure refinement of Li2MoO3

(2007) Yasuhiko Takahashi et al.   JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS