A Critical Review of the Li Insertion Mechanisms in LiFePO4 Electrodes.

First-principles study of iron oxyfluorides and lithiation of FeOF .

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

Synthesis, Computed Stability, and Crystal Structure of a New Family of Inorganic Compounds: Carbonophosphates.

First principles high throughput screening of oxynitrides for water-splitting photocatalysts.

A comparison of destabilization mechanisms of the layered Na_xMO₂ and Li_xMO₂ compounds upon alkali de-intercalation.

Phase stability, electrochemical stability and ionic conductivity of the Li_10±1
MP₂X₁₂ (M=Ge, Si, Sn, Al or P, and X=O, S or Se) family of superionic conductors.

Electrode Materials for Rechargeable Sodium-Ion Batteries: Potential Alternatives to Current Lithium-Ion Batteries.

Prediction of solid-aqueous equilibria: Scheme to combine first-principles calculations of solids with experimental aqueous states.

First-principles insights on the magnetism of cubic SrTi1−xCoxO3−δ.

Carbonophosphates: A New Family of Cathode Materials for Li-Ion Batteries Identified Computationally.

First Principles Study of the Li₁₀GeP₂S₁₂ Lithium Super Ionic Conductor Material.

Electronic Spin Transition in Nanosize Stoichiometric Lithium Cobalt Oxide.

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

A Computational Investigation of Li₉M₃(P₂O₇)₃(PO₄)₂ (M = V, Mo) as Cathodes for Li Ion Batteries.

Low hole polaron migration barrier in lithium peroxide.

Crystal Structure, Physical Properties, and Electrochemistry of Copper Substituted LiFePO₄ Single Crystals.

Feasibility of band gap engineering of pyrite FeS2.

First Principles Study of the Li10GeP2S12 Lithium Super Ionic Conductor Material.

Recycling ZnTe, CdTe, and Other Compound Semiconductors by Ambipolar Electrolysis.

First-principles study of the oxygen evolution reaction of lithium peroxide in the lithium-air battery.

Electrochemical Properties of Monoclinic NaMnO2.

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

Evaluation of Tavorite-Structured Cathode Materials for Lithium-Ion Batteries Using High-Throughput Computing.

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

Intrinsic stoichiometry and oxygen-induced p-type conductivity of pyrite FeS2.

Kinetics of non-equilibrium lithium incorporation in LiFePO4.

Screening for high-performance piezoelectrics using high-throughput density functional theory.

Challenges for Na-ion Negative Electrodes.

Phosphates as Lithium-Ion Battery Cathodes: An Evaluation Based on High-Throughput ab Initio Calculations.

Formation enthalpies by mixing GGA and GGA + U calculations.

First-principles electronic structure and relative stability of pyrite and marcasite: Implications for photovoltaic performance.

Prediction of semiconductor band edge positions in aqueous environments from first principles.

Electrochemical Windows of Room-Temperature Ionic Liquids from Molecular Dynamics and Density Functional Theory Calculations.

A high-throughput infrastructure for density functional theory calculations.

Iron and Manganese Pyrophosphates as Cathodes for Lithium-Ion Batteries.

Data Mined Ionic Substitutions for the Discovery of New Compounds.

Synthesis and Electrochemical Properties of Monoclinic LiMnB03 as a Li Intercalation Material.

Recharging lithium battery research with first-principles methods.

Comparison of small polaron migration and phase separation in olivine LiMnPO4 and LiFePO4 using hybrid density functional theory.

Exact expressions for structure selection in cluster expansions.

Ab Initio Study of the Low-Temperature Phases of Lithium Imide.

Efficient Band Gap Prediction for Solids.

First-Principles Determination of Charge and Orbital Interactions in Fe3O4.

Opportunities and Challenges for First-Principles Materials Design and Applications to Li Battery Materials.

Biologically Activated Noble Metal Alloys at the Nanoscale: For Lithium Ion Battery Anodes.

Effect of Particle Size on Hydrogen Release from Sodium Alanate Nanoparticles.

Thermodynamic and kinetic properties of the Li-graphite system from first-principles calculations.

Particle Size Dependence of the Ionic Diffusivity.

Hybrid density functional calculations of redox potentials and formation energies of transition metal compounds.

High Rate Micron-Sized Ordered LiNi0.5Mn1.5O4.

Finding Nature’s Missing Ternary Oxide Compounds Using Machine Learning and Density Functional Theory.

Electrochemical Performance of LiMnPO4 Synthesized with Off-Stoichiometry.

Cluster Expansion and Optimization of Thermal Conductivity in SiGe Nanowires.

Ab Initio Screening of Metal Sorbents for Elemental Mercury Capture in Syngas Streams..

Lithium Diffusion in Graphitic Carbon.

Electrochemical Stability of Nanometer-Scale Pt Particles in Acidic Environments.

Investigation of the Effect of Functional Group Substitutions on the Gas-Phase Electron Affinities and Ionization Energies of Room-Temperature Ionic Liquids Ions using Density Functional Theory..

Vacancy Mediated Substitutional Diffusion in Binary Crystalline Solids .

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

Earth abundant materials for high efficiency heterojunction thin film solar cells.

Response to "Unsupported Claims of Ultrafast Charging of Li-Ion Batteries".

Bayesian Approach to Cluster Expansions.

Tailoring the Morphology of LiCoO2: A First Principles Study.

Polygonal model for layered inorganic nanotubes.

Phase diagram and electrochemical properties of mixed olivines from first-principles calculations.

New Insight on the Unusually High Ionic Mobility in Chevrel Phases.

First Principles Study of the Li–Bi–F Phase Diagram and Bismuth Fluoride Conversion Reactions with Lithium.

Fabricating Genetically Engineered High-Power Lithium Ion Batteries Using Multiple Virus Genes.

Battery materials for ultrafast charging and discharging.

First principles study of Li diffusion in I-Li₂NiO₂ structure.

Electrochemical Control of the Magnetic Moment of CrO₂.

Electrochemical Properties of Nanostructured Al_1−xaCu_x Alloys as Anode Materials for Rechargeable Lithium-Ion Batteries.

Intercalation dynamics in rechargeable battery materials: General theory and phase-transformation waves in LiFePO₄.

First-principles study on the concentrations of native defects in high-dielectric-constant binary oxide materials.

Structural, magnetic, and optical properties of BiFeO₃ and Bi₂FeMnO₆ epitaxial thin films: An experimental and first-principles study.

First-Principles Investigation of the Li-Fe-F Phase Diagram and Equilibrium and Nonequilibrium Conversion Reactions of Iron Fluorides with Lithium.

Ab initio prediction of ordered ground-state structures in ZrO₂-Y₂O₃.

Temperature-concentration phase diagram of P2-Na_xCoO₂ from first-principles calculations.

Phase-Transformation Wave Dynamics in LiFePO₄.

Ab Initio Study of the Surface Properties and Nanoscale Effects of LiMnPO₄.

An investigation of the sodium patterning in Na_xCoO₂ (0.5 < x < 1) by density functional theory methods.

Effect of particle size and surface structure on adsorption of O and OH on platinum nanoparticles: A first-principles study.

Li-Fe-P-O₂ Phase Diagram from First Principles Calculations.

Computational and Experimental Investigation of the Transformation of V₂O₅ Under Pressure.

First-principles study of surface properties of LiFePO₄: Surface energy, structure, Wulff shape, and surface redox potential.

An Ab Initio Study of Lithium Diffusion in Titanium Disulfide Nanotubes.

Synthesis and electrochemical properties of layered LiNi_2/3Sb_1/3O₂.

NMR, PDF and RMC study of the positive electrode material Li(Ni_0.5Mn_0.5)O₂ synthesized by ion-exchange methods.

Electrochemical Properties of Nonstoichiometric LiNi_0.5Mn_1.5O_4-d Thin-Film Electrode Prepared by Pulsed Laser Deposition.

First-principles study of native point defects in hafnia and zirconia.

Ab Initio investigation of ammonia-borane complexes for hydrogen storage.

Phase Transitions in the LiNi_0.5Mn_0.5O₂ System with Temperature.

Phase Transitions and High-Voltage Electrochemical Behavior of LiCoO₂ Thin Films Grown by Pulsed Laser Deposition.

A first-principles approach to study the thermal stability of oxide cathode materials.

Data-mining-driven Quantum Mechanics for the prediction of structure.

The influence of preparation conditions on electrochemical properties of LiNi_0.5Mn_1.5O₄ thin film electrodes by PLD.

Effect of coadsorption and Ru alloying on the adsorption of CO on Pt.

Effect of Co content on performance of LiAl_1/3-xNi_1/3Mn_1/3O₂ compounds for lithium-ion batteries.

Toward computational materials design: the impact of density functional theory on materials research.

Phase diagram of Mg insertion into Chevrel phases, Mg_xMo₆T₈ (T=S, Se). 1. Crystal structure of sulfides.

Configurational electronic entropy and the phase diagram of mixed-valence oxides: the case of Li_xFePO₄.

Effective interactions between the N-H bond orientations in lithium imide and a proposed ground-state structure.

Li diffusion in LiCoO₂ thin films prepared by pulsed laser deposition.

Factors that affect Li mobility in layered lithium transition metal oxides.

Ab Initio study of the composition depedence of the pressure-induced spin transition in the Mg_1-x,Fe_xO system.

Effect of high voltage on the structure and electrochemistry of LiNi_0.5Mn_0.5O₂: A joint experimental and theoretical study.

Predicting crystal structure by merging data mining with quantum mechanics.

Substrate effect on the microstructure and electrochemical properties of LiCoO₂ thin films grown by PLD.

Ultra-fast evaluation of protein energies directly from sequence.

Elastic properties of olivine Li_xFePO₄ from first principles.

Oxidation energies of transition metal oxides within the GGA+U framework.

Spin transition in the Fe_xMn_1-xS₂ system.

Native point defects in yttria and relevance to its use as a high-dielectric-constant gate oxide material: First-principles study.

Ab Initio study of the migration of small polarons in olivine Li_xFePO₄ and their association with lithium ions and vacancies.

Electrodes with high power and high capacity for rechargeable ltihium batteries.

Phase stability of nickel hydroxides and oxyhydroxides.

First Experimental Evidence of Potassium Ordering in Layered K₄Co₇O₁₄.

Thermodynamics of spinel Li_xTiO₂ from first principles.

Ab initio study of sodium ordering in Na_0.75CoO₂ and its relation to Co³⁺/Co⁴⁺ charge ordering.

Surface segregation and ordering of alloy surfaces in the presence of adsorbates.

A density functional theory study of hydrogen adsorption in MOF-5.

Accuracy of ab initio methods in predicting the crystal structures of metals: A review of 80 binary alloys.

Coarse-Graining Protein Energetics in Sequence Variables.

High-resolution X-ray diffraction, DIFFaX, NMR and first principles study of disorder in the Li₂MnO₃-Li[Ni_1/2Mn_1/2]O₂ solid solution.

A first principles study of hydrogen storage in NaAlH₄-related complex hydrides.

Electrochemically controlled transport of lithium through ultrathin SiO₂.

Data Mining in Materials Development.

In-Situ X-ray Absorption Spectroscopic Study on Variation of Electronic Transitions and Local Structure of LiNi_1/3Co_1/3Mn_1/3O₂ Cathode Material during Electrochemical Cycling.

Electronic-enthalpy functional for finite systems under pressure.

Cation Ordering in Layered O3 Li[Ni_xLi_1/3-2x/3Mn_2/3-x/3]O₂ (0<=x<=1/2) Compounds.

Vacancies in ordered and disordered binary alloys treated with the cluster expansion.

First Principles Calculation of the Interdiffusion Coefficient in Binary Alloys.

High-throughput and data mining with ab initio methods.

Role of Electronic Structure in the Susceptibility of Metastable Transition-Metal Oxide Structures to Transformation.

First-principles prediction of redox potentials in transition-metal compounds with LDA + U.

The Li intercalation potential of LiMPO₄ and LiMSiO₄ olivines with M = Fe, Mn, Co, Ni.

Ordering in Li_x(Ni_0.5Mn_0.5)O₂ and its relation to charge capacity and electrochemical behavior in rechargeable lithium batteries.

The electronic structure and band gap of LiFePO₄ and LiMnPO₄.

Ab initio lattice stability in comparison with CALPHAD lattice stability.

A first order Mott transition in Li_xCoO₂.

Electrochemical Activity of Li in the Transition-Metal Sites of O3 Li[Li_(1-2x)/3Mn_(2-x)/3Ni_x]O₂.

Electrochemical modeling of intercalation processes with phase field models.

Combining Ab Initio Computation with Experiments for Designing New Electrode Materials for Advanced Lithium Batteries: LiNi_1/3Fe_1/6Co_1/6Mn_1/3O₂.

Synthesis, Electrochemical Properties, and Phase Stability of Li₂NiO₂ with the Immm Structure.

First principles investigations of complex hydrides AMH₄ and A₃MH₆ (A = Li, Na, K, M = B, Al, Ga) as hydrogen storage systems.

Role of Hybridization in Na_xCoO₂ and the Effect of Hydration.

Phase separation in Li_xFePO₄ induced by correlation effects.

Local Structure and Cation Ordering in O3 Lithium Nickel Manganese Oxides with Stoichiometry LiNi_xMn_(2-x)/3Li_(1-2x)/3O₂.

Understanding the Crystal Structure of Layered LiNi_0.5Mn_0.5O₂ by Electron Diffraction and Powder Diffraction Simulation.

The thermodynamics of decohesion.

Data Mining Approach to Ab-Initio Prediction of Crystal Structure.

Structural Study of the T#2-LixCoO2 (0.52 < x < 0.72) Phase.

Li Conductivity in Li_xMPO₄ M = (Mn, Fe, Co, Ni) Olivine Materials.

A Drastic Influence of Point Defects on Phase Stability in MnO₂.

Synthesis and Electrochemical Properties of Layered Li_0.9Ni_0.45Ti_0.55O₂.

A combined computational/experimental study on LiNi_1/3Co_1/3Mn_1/3O₂.

First-principles study of the structure of stoichiometric and Mn-deficient MnO₂.

Predicting crystal structures with data mining of quantum calculations.

Automatic construction, implementation and assessment of Pettifor maps.

First-principles calculations on Li_xNiO₂: phase stability and monoclinic distortion .

Experimental and computational study of the structure and electrochemical properties of monoclinic Li_xM₂(PO4)₃ compounds.

First-principles investigation of phase stability in the O2-LiCoO₂ system.

Understanding the NMR shifts in paramagnetic transition metal oxides using density functional theory calculations.

Using bond-length-dependent transferable force constants to predict vibrational entropies in Au-Cu, Au-Pd, and Cu-Pd alloys.

First-principles study of magnetism in spinel MnO₂.

Impurity-induced van der Waals transition during decohesion.

On the origin of the monoclinic distortion in Li_xNiO₂.

S=1/2 chains and spin-Peierls transition in TiOCl.

The Alloy Theoretic Automated Toolkit: A user guide.

Future directions in solid state chemistry: report of the NSF-sponsored workshop.

Experimental and computational study of the structure and electrochemical properties of Li_xM₂(PO₄)₃ compounds with the monoclinic and rhombohedral structure.

First-principles study of the stability and electronic structure of metal hydrides.

First Principles study of H-insertion in MnO₂.

First-principles calculations of lithium ordering and phase stability on LixNiO₂.

Automating first-principles phase diagram calculations.

Computational modeling and simulation for rechargeable batteries.

Dynamics of an Inhomogeneously Coarse Grained Multiscale System.

Charge, potential,and phase stability of layered Li(Ni_0.5Mn_0.5)O₂.

The effect of lattice vibrations on substitutional alloy thermodynamics.

First-principles theory of ionic diffusion with nondilute carriers.

Lithium diffusion mechanisms in layered intercalation compounds.

First-principles investigation of the cooperative Jahn-Teller effect for octahedrally coordinated transition-metal ions.

Computational investigation of dielectric absorption at microwave frequencies in binary oxides.

Jahn-Teller mediated ordering in layered Li_xMO₂ compounds.

Layered-to-spinel phase transition in Li_xMnO₂.

A Computational Investigation of Migration Enthalpies and Electronic Structure in SrFeO_3-delta.

Phase transformations and volume changes in spinel Li_xMn₂O₄.

First-principles estimate of the order-disorder transition in Ba(Zn_xNb_1-x)O₃ microwave dielectrics.

First-principles study of native point defects in ZnO.

Vibrational thermodynamics: coupling of chemical order and size effects.

First-principles alloy theory in oxides.

Lithium diffusion in layered Li_xCoO₂.

First-principles investigation of B-site ordering in Ba(Mg_xTa_1-x)O₃ microwave dielectrics with the complex perovskite structure.

First-principles computation of the vibrational entropy of ordered and disordered Pd₃V.

Materials science needs and is getting quantitative methods.

Phase separation tendencies of aluminum-doped transition-metal oxides (LiAl1-xMxO2)in the alpha-NaFeO2 crystal structure.

Synthesis and characterization of LiAl_yCo_1-yO₂ and LiAl_yNi_1-yO₂.

Phase diagrams of lithium transition metal oxides: investigations from first principles.

The stability of orthorhombic and monoclinic-layered LiMnO₂.

Correcting overbinding in local-density-approximation calculations.

Structural stability of lithium manganese oxides.

LiAl_yCo_1-yO₂ (R(3)over-bar-m) intercalation cathode for rechargeable lithium batteries.

Electrochemical properties of spinel Li_xCoO₂: A first- principles investigation.

The first-principles calculation of phase stability and thermodynamic properties.

Computation of configurational entropy using Monte Carlo probabilities in cluster-variation method entropy expressions.

Lithium-intercalation oxides for rechargeable batteries.

First-principles investigation of phase stability in Li_xCoO₂.

The electrochemical stability of lithium-metal oxides against metal reduction.

First-principles computation of the vibrational entropy of ordered and disordered Ni₃Al.

First-principles evidence for stage ordering in LixCoO₂.

Computational materials science - Predicting properties from scratch.

Identification of cathode materials for lithium batteries guided by first-principles calculations.

Size and charge effects on the structural stability of LiMO₂ (M = transition metal) compounds.

Thermodynamics of oxides with substitutional disorder: A microscopic model and evaluation of important energy contributions.

Computation of alloy phase diagrams at low temperatures.

Charge transfer in multicomponent oxides.

A model to predict ionic disorder and phase diagrams: Application to CaO-MgO, Gd₂O₃-ZrO₂, and to sodium beta - alumina.

Ab initio calculation of the intercalation voltage of lithium transition metal oxide electrodes for rechargeable batteries.

First-principles prediction of insertion potentials in Li-Mn oxides for secondary Li batteries.

Ab initio study of lithium intercalation in metal oxides and metal dichalcogenides.

Calculation of total energies in multicomponent oxides.

Application of first-principles calculations to the design of rechargeable Li-batteries.

Pressure-thermodynamic study of grain boundaries: Bi segregation in ZnO.

A model to compute phase diagrams in oxides with empirical or first-principles energy methods and application to the solubility limits in the CaO-MgO system.

Tight-binding calculation of formation energies in multicomponent oxides: Application to the MgO-CaO phase diagram.

Three-dimensional epitaxy: Thermodynamic stability range of coherent germanium nanocrystallites in silicon.

Contribution of the vibrational free energy to phase stability in substitutional alloys: Methods and trends.

Convergent real-space cluster expansion for configurational disorder in ionic systems.

Model for Configurational Thermodynamics in Ionic Systems.

Linear-Programming Method for Obtaining Effective Cluster Interactions in Alloys from Total-Energy Calculations - Application to the Fcc Pd-V System.

First-principles ternary phase equilibria.

Cluster expansion of vibrational properties in binary alloys.

Ground state diagrams of ternary fcc alloys.

Modelling: The ab initio computation of phase diagrams.

A computational study of oxygen ordering in YBa₂Cu₃O_z and its relation to superconductivity.

Phase stability of fcc and hcp based intermetallics: the Ti-Al and Cd-Mg systems.

Ab Initio computation of the Pd-V phase diagram.

Effect of lattice vibrations on the ordering tendencies in substitutional binary alloys.

Ground states of a ternary fcc lattice model with nearest- and next-nearest-neighbor interactions.

Phase transformations in hexagonal-closed-packed alloys: analysis with cluster variation method.

Ground state analysis on the fcc lattice with four pair interactions.

Ab Initio calculation of the Pd-V fcc superstructure phase diagram with fourth nearest neighbor interactions.

A derivation of the Ising model for the computation of phase diagrams.

Triplet interactions and the c(2X2) overlayer phase diagram.

hcp Ising model in the cluster-variation approximation.

Ab initio determination of structural stability in fcc-based transition-metal alloys.

Prediction of ordered superstructure phase equilibria.

Electronic structure of substitutionally disordered alloys: direct configurational averaging.

Study of the oxygen configurations and their effect on charge transfer in off-stoichiometric YBa₂Cu₃O_z.

Ground state searches in fcc intermetallics.

On the asymmetric next-nearest-neighbor Ising model of oxygen ordering in YBa₂Cu₃O_z.

The stability of long period superstructures within the Ising model framework.

Statics and kinetics of oxygen ordering in the oxide superconductor YBa₂Cu₃O_z.

Cluster expansion of fcc Pd-V intermetallics.

Energetics and statistics of order in alloys with application to oxide superconductors.

An initio ground-state study with fourth-nearest-neighbor cluster interactions for fcc Pd-V alloys.

Oxygen configurations and their effect on charge transfer in off-stoichiometric YBa₂Cu₃O_z.

Electronic structure of disordered alloy described with a reduced set of configurations.

Oxygen ordering and superconductivity in YBa₂cu₃O_z.

Computation of the OI-OII-OIII phase diagram and local oxygen configurations of YBa₂Cu₃O_z with z between 6.5 and 7.

Ab Initio calculation of the Cu-Pd one-dimensional long period superstructure phase diagram.

Effect of oxygen on the stability of one dimensional long period superstructures in Cu₃Pd.

One- and two- dimensional oxygen ordering in YBa₂Cu₃O_z.

Commen on Nucleated and continuous ordering in Cu₃Au .

Time-dependent oxygen ordering and its effect on T_c in off-stoichiometric YBa₂Cu₃O_z.

Effect of oxygen on the stability of 1-D LPS in Cu₃Pd.

The electronic structure of disordered alloys with or without surface.

Thermodynamics of oxygen ordering in YBa₂Cu₃O_z.

Ab Initio study of the Cu-Pd one-dimensional long period superstructure phase diagram.

Determination of effective pair interactions and segregation behavior at alloy surfaces.

Oxygen Ordering in YBa₂Cu₃O_z at low temperature.

Ab Initio study of the Cu-Pd one-dimensional long period superstructure phase diagram.

Phase diagram and low-temperature behavior of oxygen ordering in YBa₂Cu₃O_z using ab initio interactions.

Low-temperature long-range oxgyen order in YBa₂Co₃O_z.

Monte carlo simulation of oxygen ordering in YBa₂Cu₃O_z.

States of partial order in YBa₂Cu₃O_z.

Gorsky-Bragg-Williams approach to the study of long-period superlattice phases in binary alloys.