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List of works by Gerbrand Ceder

A Critical Review of the Li Insertion Mechanisms in LiFePO4Electrodes

article

A Statistical Learning Framework for Materials Science: Application to Elastic Moduli of k-nary Inorganic Polycrystalline Compounds

scientific article published on 03 October 2016

A comparison of destabilization mechanisms of the layered NaxMO2 and LixMO2 compounds upon alkali de-intercalation

scientific article published on 17 October 2012

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

scientific article published in September 2005

A disordered rock-salt Li-excess cathode material with high capacity and substantial oxygen redox activity: Li 1.25 Nb 0.25 Mn 0.5 O 2

A first-order Mott transition in LixCoO2.

scientific article published on 22 August 2004

A high capacity thiospinel cathode for Mg batteries

A high-throughput infrastructure for density functional theory calculations

A map of the inorganic ternary metal nitrides

scientific article published on 17 June 2019

Ab initio investigation of ammonia-borane complexes for hydrogen storage

scientific article published in May 2007

Ab initio screening of metal sorbents for elemental mercury capture in syngas streams

article

About the Compatibility between High Voltage Spinel Cathode Materials and Solid Oxide Electrolytes as a Function of Temperature.

scientific article

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

scholarly article in Physical Review B, vol. 85 no. 15, April 2012

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

scientific article published in August 2016

An investigation of the sodium patterning in Na(x)CoO(2) (0.5 < or = x < or = 1) by density functional theory methods

scientific article

Analysis of Charged State Stability for Monoclinic LiMnBO3 Cathode

article by Jae Chul Kim et al published 7 July 2014 in Chemistry of Materials

Architecture Dependence on the Dynamics of Nano-LiFePO4 Electrodes

article by Bernardo Orvananos et al published August 2014 in Electrochimica Acta

Author Correction: Text-mined dataset of inorganic materials synthesis recipes

scientific article published on 15 November 2019

Automating first-principles phase diagram calculations

article by Axel van de Walle & Gerbrand Ceder published August 2002 in Journal of Phase Equilibria and Diffusion

Band convergence in the non-cubic chalcopyrite compounds Cu2MGeSe4

Battery materials for ultrafast charging and discharging

scientific article

Biologically activated noble metal alloys at the nanoscale: for lithium ion battery anodes

scientific article published on 01 July 2010

Can artificial intelligence create the next wonder material?

scholarly article by Nicola Nosengo & Gerbrand Ceder published 5 May 2016 in Nature

Cation Ordering in Layered O3 Li[NixLi1/3-2x/3Mn2/3-x/3]O2(0 ≤x≤1/2) Compounds

article by Y. S. Meng et al published May 2005 in Chemistry of Materials

Cation-disordered rocksalt-type high-entropy cathodes for Li-ion batteries

scientific article published on 12 October 2020

Charting the complete elastic properties of inorganic crystalline compounds

scientific article

Coarse-graining protein energetics in sequence variables

scientific article published on 29 September 2005

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

article

Community Accessible Datastore of High-Throughput Calculations: Experiences from the Materials Project

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

scholarly article in Physical Review B, vol. 83 no. 7, February 2011

Computational Investigation of Chalcogenide Spinel Conductors for All-Solid-State Mg Batteries

scientific article published on 13 December 2019

Computational and experimental investigation of TmAgTe2 and XYZ2 compounds, a new group of thermoelectric materials identified by first-principles high-throughput screening

article published in 2015

Computational investigation of chalcogenide spinel conductors for all-solid-state Mg batteries

scientific article published on 01 February 2020

Configurational Electronic Entropy and the Phase Diagram of Mixed-Valence Oxides: The Case ofLixFePO4

scientific article published in Physical Review Letters

Constructing first-principles phase diagrams of amorphous LixSi using machine-learning-assisted sampling with an evolutionary algorithm

scientific article published on 01 June 2018

Correcting overbinding in local-density-approximation calculations

scholarly article in Physical Review B, vol. 59 no. 23, June 1999

Correction to Ion-Exchange Mechanism of Layered Transition-Metal Oxides: Case Study of LiNi0.5Mn0.5O2

scientific article published on 22 January 2015

Correction: Computational and experimental investigation of TmAgTe2 and XYZ2 compounds, a new group of thermoelectric materials identified by first-principles high-throughput screening

scholarly article published in Journal of Materials Chemistry C

Corrigendum to “Ab initio screening of metal sorbents for elemental mercury capture in syngas streams” [Chem. Eng. Sci. 65 (2010) 3025–3033]

article

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

article by Shailesh Upreti et al published 12 December 2011 in Chemistry of Materials

Data mined ionic substitutions for the discovery of new compounds

scientific article

Deposition and Stripping Behavior of Lithium Metal in Electrochemical System: Continuum Mechanics Study

article published in 2018

Design and synthesis of the superionic conductor Na10SnP2S12.

scientific article published on 17 March 2016

Design principles for solid-state lithium superionic conductors

scientific article

Designing Multielectron Lithium-Ion Phosphate Cathodes by Mixing Transition Metals

Designing new lithium-excess cathode materials from percolation theory: nanohighways in Li(x)Ni(2-4x/3)Sb(x/3)O2.

scientific article published on 22 December 2014

Direct visualization of the Jahn-Teller effect coupled to Na ordering in Na5/8MnO2.

scientific article published on 18 May 2014

Dynamics of an inhomogeneously coarse grained multiscale system

scientific article published on 10 June 2002

Effect of High Voltage on the Structure and Electrochemistry of LiNi0.5Mn0.5O2: A Joint Experimental and Theoretical Study

article by Julien Bréger et al published October 2006 in Chemistry of Materials

Effect of Rb and Ta Doping on the Ionic Conductivity and Stability of the Garnet Li7+2x–y(La3–xRbx)(Zr2–yTay)O12 (0 ≤ x ≤ 0.375, 0 ≤ y ≤ 1) Superionic Conductor: A First Principles Investigation

article

Effect of a Size-Dependent Equilibrium Potential on Nano-LiFePO4Particle Interactions

article by Bernardo Orvananos et al published 2015 in Journal of the Electrochemical Society

Effect of particle size on hydrogen release from sodium alanate nanoparticles

scientific article published in October 2010

Effective mass and Fermi surface complexity factor from ab initio band structure calculations

Efficient first-principles prediction of solid stability: Towards chemical accuracy

scientific article published on 9 March 2018

Electrochemical Activity of Li in the Transition-Metal Sites of O3 Li[Li[sub (1−2x)/3]Mn[sub (2−x)/3]Ni[sub x]]O[sub 2]

article

Electrochemical Properties of Nonstoichiometric LiNi[sub 0.5]Mn[sub 1.5]O[sub 4−δ] Thin-Film Electrodes Prepared by Pulsed Laser Deposition

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

article

Electrochemical stability of nanometer-scale Pt particles in acidic environments

scientific article published on 01 January 2010

Electrochemical trapping of metastable Mn ions for activation of MnO oxygen evolution catalysts

article published in the Proceedings of the National Academy of Sciences of the United States of America

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

scholarly article by Sung-Wook Kim et al published 14 May 2012 in Advanced Energy Materials

Electrodes with high power and high capacity for rechargeable lithium batteries

scientific article published in February 2006

Electrolyte-Induced Surface Transformation and Transition-Metal Dissolution of Fully Delithiated LiNi0.8Co0.15Al0.05O2.

scientific article

Electronic spin transition in nanosize stoichiometric lithium cobalt oxide

scientific article published on 28 March 2012

Electronic-Structure Origin of Cation Disorder in Transition-Metal Oxides.

scientific article published on 25 October 2017

Electronic-enthalpy functional for finite systems under pressure

scientific article published on 11 April 2005

Electrostatic Estimation of Intercalant Jump-Diffusion Barriers Using Finite-Size Ion Models

scientific article published on 10 January 2018

Energetics ofMnO2polymorphs in density functional theory

scientific article

Energy storage emerging: A perspective from the Joint Center for Energy Storage Research

scientific article published on 08 June 2020

Equilibrium Particle Shape and Surface Chemistry of Disordered Li-Excess, Mn-Rich Li-ion Cathodes through First-Principles Modeling

scientific article published in 2022

Evaluating structure selection in the hydrothermal growth of FeS2 pyrite and marcasite

scientific article published on 14 December 2016

Evaluation of Mg Compounds as Coating Materials in Mg Batteries

Evaluation of sulfur spinel compounds for multivalent battery cathode applications

Fabricating genetically engineered high-power lithium-ion batteries using multiple virus genes

scientific article (publication date: 22 May 2009)

Factors that affect Li mobility in layered lithium transition metal oxides

article

Fast Mg2+ diffusion in Mo3(PO4)3O for Mg batteries.

scientific article published on 30 June 2017

Feasibility of band gap engineering of pyrite FeS2

scholarly article in Physical Review B, vol. 84 no. 24, December 2011

First Principles Study of the Li10GeP2S12 Lithium Super Ionic Conductor Material

scholarly article by Yifei Mo et al published 21 December 2011 in Chemistry of Materials

First experimental evidence of potassium ordering in layered k4co7o14

scientific article published on 01 December 2005

First principles calculation of the interdiffusion coefficient in binary alloys

scientific article published on 3 February 2005

First principles study of Li diffusion inI-Li2NiO2structure

article by Kisuk Kang et al published 30 January 2009 in Physical Review B

First-Principles Computation of the Vibrational Entropy of Ordered and DisorderedNi3Al

scientific article published in Physical Review Letters

First-principles computation of the vibrational entropy of ordered and disorderedPd3V

article

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

scholarly article in Physical Review B, vol. 83 no. 23, June 2011

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

scientific article published on 30 July 2015

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

First-principles investigation of phase stability inLixCoO2

scholarly article in Physical Review B, vol. 58 no. 6, August 1998

First-principles study of iron oxyfluorides and lithiation of FeOF

article

First-principles study of magnetism in spinelMnO2

scholarly article in Physical Review B, vol. 67 no. 13, April 2003

First-principles study of native point defects in ZnO

article by A. F. Kohan et al published 1 June 2000 in Physical Review B

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

scholarly article by Yifei Mo et al published 21 November 2011 in Physical Review B

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

Formation enthalpies by mixing GGA and GGA+Ucalculations

scholarly article in Physical Review B, vol. 84 no. 4, July 2011

Hidden structural and chemical order controls lithium transport in cation-disordered oxides for rechargeable batteries

scientific article published in Nature Communications

High magnesium mobility in ternary spinel chalcogenides.

scientific article published on 24 November 2017

High-fraction brookite films from amorphous precursors

scientific article

High-rate performance of a mixed olivine cathode with off-stoichiometric composition

scientific article published on 22 July 2015

High-resolution X-ray diffraction, DIFFaX, NMR and first principles study of disorder in the Li2MnO3–Li[Ni1/2Mn1/2]O2 solid solution

article by Julien Bréger et al published September 2005 in Journal of Solid State Chemistry

High-throughput screening of perovskite alloys for piezoelectric performance and thermodynamic stability

scholarly article in Physical Review B, vol. 89 no. 13, April 2014

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

scholarly article in Physical Review B, vol. 82 no. 7, August 2010

Identification and design principles of low hole effective mass p-type transparent conducting oxides

scientific article published on January 2013

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

scientific article published in Nature

Impact of intermediate sites on bulk diffusion barriers: Mg intercalation in Mg2Mo3O8 ⬇️

Influence of inversion on Mg mobility and electrochemistry in spinels

scholarly article published 2017

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

article by Yifei Mo et al published 10 September 2014 in Chemistry of Materials

Intrinsic stoichiometry and oxygen-inducedp-type conductivity of pyrite FeS2

scholarly article in Physical Review B, vol. 84 no. 3, July 2011

Investigation of Potassium Storage in Layered P3-Type K0.5 MnO2 Cathode.

scientific article

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

Ion-exchange mechanism of layered transition-metal oxides: case study of LiNi(0.5)Mn(0.5)O₂.

scientific article published on 17 July 2014

Iron and Manganese Pyrophosphates as Cathodes for Lithium-Ion Batteries

scientific article (publication date: 25 January 2011)

Kinetic pathways of ionic transport in fast-charging lithium titanate

scientific article published on 01 February 2020

Kinetics of Nanoparticle Interactions in Battery Electrodes

article by Bernardo Orvananos et al published 2015 in Journal of the Electrochemical Society

Li diffusion in LiCoO2 thin films prepared by pulsed laser deposition

Lithium Diffusion in Graphitic Carbon

Li−Fe−P−O2 Phase Diagram from First Principles Calculations

article by Shyue Ping Ong et al published 7 February 2008 in Chemistry of Materials

Local Structure and Cation Ordering in O3 Lithium Nickel Manganese Oxides with Stoichiometry Li[Ni[sub x]Mn[sub (2−x)/3]Li[sub (1−2x)/3]]O[sub 2]

article

Localized concentration reversal of lithium during intercalation into nanoparticles.

scientific article published on 12 January 2018

Low hole polaron migration barrier in lithium peroxide

scholarly article in Physical Review B, vol. 85 no. 8, February 2012

Low intensity conduction states in FeS2: implications for absorption, open-circuit voltage and surface recombination

scientific article

Low-temperature long-range oxygen order in YBa2Cu3O z

scientific article published in Nature

Magnesium ion mobility in post-spinels accessible at ambient pressure.

scientific article published on 25 April 2017

Materials Design Rules for Multivalent Ion Mobility in Intercalation Structures

article

Metal-oxygen decoordination stabilizes anion redox in Li-rich oxides

scientific article published on 04 February 2019

Mitigating oxygen loss to improve the cycling performance of high capacity cation-disordered cathode materials.

scientific article published on 17 October 2017

NMR, PDF and RMC study of the positive electrode material Li(Ni0.5Mn0.5)O2 synthesized by ion-exchange methods

article by Julien Bréger et al published 2007 in Journal of Materials Chemistry

Nanoscale Stabilization of Sodium Oxides: Implications for Na–O2 Batteries

scientific article published on 14 January 2014

New Light-Harvesting Materials Using Accurate and Efficient Bandgap Calculations

scientific article published on 21 August 2014

Non-Equilibrium Crystallization Pathways of Manganese Oxides in Aqueous Solution

Non-equilibrium crystallization pathways of manganese oxides in aqueous solution

scientific article published in Nature Communications

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

Nucleation of metastable aragonite CaCO3 in seawater

scientific article

Odyssey of Multivalent Cathode Materials: Open Questions and Future Challenges.

scientific article published on 13 February 2017

Particle size dependence of the ionic diffusivity

scientific article published in October 2010

Perspectives on Cobalt Supply through 2030 in the Face of Changing Demand

scientific article published on 19 February 2020

Phase Transitions and High-Voltage Electrochemical Behavior of LiCoO[sub 2] Thin Films Grown by Pulsed Laser Deposition

Phase Transitions in the LiNi0.5Mn0.5O2System with Temperature

Phase stability, electrochemical stability and ionic conductivity of the Li10±1MP2X12(M = Ge, Si, Sn, Al or P, and X = O, S or Se) family of superionic conductors

article

Phosphates as Lithium-Ion Battery Cathodes: An Evaluation Based on High-Throughputab InitioCalculations

article

Predicting crystal structure by merging data mining with quantum mechanics

scientific article

Predicting crystal structures with data mining of quantum calculations

scientific article published on 24 September 2003

Promises and Challenges of Next-Generation "Beyond Li-ion" Batteries for Electric Vehicles and Grid Decarbonization

scientific article published on 24 December 2020

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

scientific article published on November 17, 2011

Redox-Mediated Stabilization in Zinc Molybdenum Nitrides.

scientific article published in March 2018

Relating voltage and thermal safety in Li-ion battery cathodes: a high-throughput computational study

scientific article published on February 2015

Resolving the Amorphous Structure of Lithium Phosphorus Oxynitride (Lipon)

scientific article published on 27 August 2018

Revealing and Rationalizing the Rich Polytypism of Todorokite MnO2

scientific article published on 14 May 2018

Reversible Mn2+/Mn4+ double redox in lithium-excess cathode materials.

scientific article published on 11 April 2018

Role of Structural H2O in Intercalation Electrodes: The Case of Mg in Nanocrystalline Xerogel-V2O5. ⬇️

scientific article published on 16 March 2016

Role of electronic structure in the susceptibility of metastable transition-metal oxide structures to transformation

scientific article published in October 2004

Role of hybridization in NaxCoO2 and the effect of hydration

scientific article published on 14 May 2004

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

scholarly article in Physical Review B, vol. 84 no. 1, July 2011

Selective Metathesis Synthesis of MgCr2S4 by Control of Thermodynamic Driving Forces

Sidorenkite (Na3MnPO4CO3): A New Intercalation Cathode Material for Na-Ion Batteries

article by Hailong Chen et al published 11 July 2013 in Chemistry of Materials

Spinel compounds as multivalent battery cathodes: a systematic evaluation based on ab initio calculations

Structural study of the T#2-LixCoO2 (0.52 < x < or = 0.72) phase

scientific article published in February 2004

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

Synthesis and Electrochemical Properties of Layered Li0.9Ni0.45Ti0.55O2

article

Synthesis and Stoichiometry of Different Layered Sodium Cobalt Oxides

scholarly article by Yuechuan Lei et al published 3 September 2014 in Chemistry of Materials

Synthesis and electrochemical properties of layered LiNi2/3Sb1/3O2

Synthesis of a mixed-valent tin nitride and considerations of its possible crystal structures

scientific article published in April 2016

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

scientific article published on November 20, 2012

Synthesis, Electrochemical Properties, and Phase Stability of Li2NiO2with theImmmStructure

Ternary nitride semiconductors in the rocksalt crystal structure

scientific article published on 03 July 2019

Text-mined dataset of gold nanoparticle synthesis procedures, morphologies, and size entities

scientific article published in 2022

Text-mined dataset of inorganic materials synthesis recipes

scientific article published on 15 October 2019

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

The Materials Application Programming Interface (API): A simple, flexible and efficient API for materials data based on REpresentational State Transfer (REST) principles

article by Shyue Ping Ong et al published February 2015 in Computational Materials Science

The alloy theoretic automated toolkit: A user guide

The effect of lattice vibrations on substitutional alloy thermodynamics

article

The electronic structure and band gap of LiFePO4 and LiMnPO4

article published in 2004

The interplay between thermodynamics and kinetics in the solid-state synthesis of layered oxides

scientific article published on 18 May 2020

The structural and chemical origin of the oxygen redox activity in layered and cation-disordered Li-excess cathode materials

scientific article published on 30 May 2016

The thermodynamic scale of inorganic crystalline metastability

scientific article

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

article by Shyue Ping Ong et al published March 2010 in Electrochemistry Communications

Thermodynamic Routes to Novel Metastable Nitrogen-Rich Nitrides

Thermodynamics of phase selection in MnO2 framework structures through alkali intercalation and hydration

scientific article

Toward the Development of a High-Voltage Mg Cathode Using a Chromium Sulfide Host

Ultra-fast evaluation of protein energies directly from sequence

scientific article

Understanding crystallization pathways leading to manganese oxide polymorph formation.

scientific article

Understanding the Crystal Structure of Layered LiNi[sub 0.5]Mn[sub 0.5]O[sub 2] by Electron Diffraction and Powder Diffraction Simulation

article by Y. S. Meng et al published 2004 in Electrochemical and Solid-State Letters

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

article by D. Carlier et al published 8 May 2003 in Physical Review B

Understanding the Origins of Higher Capacities at Faster Rates in Lithium-Excess LixNi2–4x/3Sbx/3O2

Unlocking the potential of cation-disordered oxides for rechargeable lithium batteries

scientific article

Unsupervised word embeddings capture latent knowledge from materials science literature

scientific article published on 03 July 2019

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

article

Vacancy Ordering inO3-Type Layered Metal Oxide Sodium-Ion Battery Cathodes

article

Vibrational thermodynamics: coupling of chemical order and size effects

article

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

scholarly article by Shyue Ping Ong et al published 2011 in Energy and Environmental Science

World changing ideas. 10 ways science may jazz up our gadgets, help to solve our most intractable problems and save lives

scientific article published on 01 December 2013

YCuTe2: a member of a new class of thermoelectric materials with CuTe4-based layered structure

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