Gerbrand Ceder

Q: What Schools Are Affiliated With Gerbrand Ceder

Gerbrand Ceder is affiliated with the following schools: National Taiwan University of Science and Technology, Université catholique de Louvain, University of California, Berkeley, Complutense University of Madrid, University of Bordeaux, Massachusetts Institute of Technology

Gerbrand Ceder's AcademicInfluence.com Rankings

Gerbrand Ceder

Engineering

#732

World Rank

#1171

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Materials Science

#13

World Rank

#13

Historical Rank

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Engineering

Gerbrand Ceder's Degrees

PhD Materials Science and Engineering University of California, Berkeley

Why Is Gerbrand Ceder Influential?

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According to Wikipedia, Gerbrand Ceder is a Belgian–American scientist who is the Daniel M. Tellep Distinguished Professor of Materials Science and Engineering at University of California, Berkeley. He is notable for his pioneering research in high-throughput computational materials design, and in the development of novel lithium-ion battery technologies. He is co-founder of the Materials Project, an open-source online database of ab initio calculated material properties, which inspired the Materials Genome Initiative by the Obama administration in 2011. He is also the Founder and CTO of Pellion Technologies , which aims to commercialize magnesium-ion batteries. In 2017 Gerbrand Ceder was elected a member of the National Academy of Engineering, "For the development of practical computational materials design and its application to the improvement of energy storage technology."

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Gerbrand Ceder's Published Works

Number of citations in a given year to any of this author's works

Total number of citations to an author for the works they published in a given year. This highlights publication of the most important work(s) by the author

Published Works

Commentary: The Materials Project: A materials genome approach to accelerating materials innovation (2013) (5536)
Battery materials for ultrafast charging and discharging (2009) (3028)
Electrode Materials for Rechargeable Sodium‐Ion Batteries: Potential Alternatives to Current Lithium‐Ion Batteries (2012) (2717)
Electrodes with High Power and High Capacity for Rechargeable Lithium Batteries (2006) (2064)
Python Materials Genomics (pymatgen): A robust, open-source python library for materials analysis (2012) (2004)
Oxidation energies of transition metal oxides within the GGA+U framework (2006) (1578)
First-principles study of native point defects in ZnO (2000) (1492)
Voltage, stability and diffusion barrier differences between sodium-ion and lithium-ion intercalation materials (2011) (1154)
Ab initio study of lithium intercalation in metal oxides and metal dichalcogenides (1997) (980)
Li Conductivity in Li x MPO 4 ( M = Mn , Fe , Co , Ni ) Olivine Materials (2004) (925)
The Alloy Theoretic Automated Toolkit: A User Guide (2002) (923)
Interface Stability in Solid-State Batteries (2016) (886)
Design principles for solid-state lithium superionic conductors. (2015) (865)
The structural and chemical origin of the oxygen redox activity in layered and cation-disordered Li-excess cathode materials. (2016) (823)
Unlocking the Potential of Cation-Disordered Oxides for Rechargeable Lithium Batteries (2014) (809)
Odyssey of Multivalent Cathode Materials: Open Questions and Future Challenges. (2017) (724)
Lithium-Ion Battery Supply Chain Considerations: Analysis of Potential Bottlenecks in Critical Metals (2017) (722)
Challenges for Na-ion Negative Electrodes (2011) (719)
Automating First-Principles Phase Diagram Calculations (2002) (715)
A high-throughput infrastructure for density functional theory calculations (2011) (712)
Fabricating Genetically Engineered High-Power Lithium-Ion Batteries Using Multiple Virus Genes (2009) (696)
Towards more accurate First Principles prediction of redox potentials in transition-metal compounds with LDA+U (2004) (692)
Identification of cathode materials for lithium batteries guided by first-principles calculations (1998) (686)
Formation enthalpies by mixing GGA and GGA + U calculations (2011) (643)
Particle size dependence of the ionic diffusivity. (2010) (619)
Charting the complete elastic properties of inorganic crystalline compounds (2015) (616)
Lithium Diffusion in Graphitic Carbon (2010) (583)
Unsupervised word embeddings capture latent knowledge from materials science literature (2019) (548)
Li−Fe−P−O2 Phase Diagram from First Principles Calculations (2008) (546)
Electrochemical Properties of Monoclinic NaNiO2 (2011) (543)
The effect of lattice vibrations on substitutional alloy thermodynamics (2001) (542)
First Principles Study of the Li10GeP2S12 Lithium Super Ionic Conductor Material (2012) (515)
Recent Progress and Perspective in Electrode Materials for K‐Ion Batteries (2018) (508)
The thermodynamic scale of inorganic crystalline metastability (2016) (453)
Kinetics of non-equilibrium lithium incorporation in LiFePO4. (2011) (431)
Finding Nature’s Missing Ternary Oxide Compounds Using Machine Learning and Density Functional Theory (2010) (427)
Reversible Mn2+/Mn4+ double redox in lithium-excess cathode materials (2018) (422)
A Combined Computational/Experimental Study on LiNi1/3Co1/3Mn1/3O2 (2003) (421)
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 (2013) (407)
Predicting crystal structure by merging data mining with quantum mechanics (2006) (395)
Computational understanding of Li-ion batteries (2016) (391)
Understanding interface stability in solid-state batteries (2019) (387)
Materials Design Rules for Multivalent Ion Mobility in Intercalation Structures (2015) (384)
First-principles investigation of phase stability in Li x CoO 2 (1998) (371)
Factors that affect Li mobility in layered lithium transition metal oxides (2006) (366)
First-principles theory of ionic diffusion with nondilute carriers (2001) (351)
Phosphates as Lithium-Ion Battery Cathodes: An Evaluation Based on High-Throughput ab Initio Calculations (2011) (350)
THE LI INTERCALATION POTENTIAL OF LIMPO4 AND LIMSIO4 OLIVINES WITH M = FE, MN, CO, NI (2004) (349)
Identification and design principles of low hole effective mass p-type transparent conducting oxides (2013) (335)
Efficient band gap prediction for solids. (2010) (332)
Promises and Challenges of Next-Generation "Beyond Li-ion" Batteries for Electric Vehicles and Grid Decarbonization. (2020) (331)
Ab initio lattice stability in comparison with CALPHAD lattice stability (2004) (329)
Predicting crystal structures with data mining of quantum calculations. (2003) (327)
The electronic structure and band gap of LiFePO4 and LiMnPO4 (2004) (314)
Spinel compounds as multivalent battery cathodes: A systematic evaluation based on ab initio calculations (2014) (313)
Intercalation dynamics in rechargeable battery materials : General theory and phase-transformation waves in LiFePO4 (2008) (312)
Lithium Diffusion in Layered Li x CoO2 (1999) (310)
Accuracy of density functional theory in predicting formation energies of ternary oxides from binary oxides and its implication on phase stability (2012) (297)
Electrochemical Windows of Room-Temperature Ionic Liquids from Molecular Dynamics and Density Functional Theory Calculations (2011) (296)
The Materials Application Programming Interface (API): A simple, flexible and efficient API for materials data based on REpresentational State Transfer (REST) principles (2015) (292)
Materials Synthesis Insights from Scientific Literature via Text Extraction and Machine Learning (2017) (289)
Data mined ionic substitutions for the discovery of new compounds. (2011) (288)
A Critical Review of the Li Insertion Mechanisms in LiFePO4 Electrodes (2013) (279)
High-resolution X-ray diffraction, DIFFaX, NMR and first principles study of disorder in the Li2MnO3-Li[Ni1/2Mn1/2]O2 solid solution (2005) (276)
Thermodynamic and kinetic properties of the Li-graphite system from first-principles calculations (2010) (275)
Accuracy of ab initio methods in predicting the crystal structures of metals: A review of 80 binary alloys (2005) (274)
Electrochemical stability of nanometer-scale Pt particles in acidic environments. (2010) (273)
Ab initio study of the migration of small polarons in olivine Li x FePO 4 and their association with lithium ions and vacancies (2006) (269)
Modelling and Simulation in Materials Science and Engineering (2000) (265)
Role of electronic structure in the susceptibility of metastable transition-metal oxide structures to transformation. (2004) (264)
A First-Principles Approach to Studying the Thermal Stability of Oxide Cathode Materials (2007) (261)
Hybrid density functional calculations of redox potentials and formation energies of transition metal compounds (2010) (259)
Layered-to-Spinel Phase Transition in Li x MnO2 (2001) (254)
Toward Computational Materials Design: The Impact of Density Functional Theory on Materials Research (2006) (253)
Prediction of solid-aqueous equilibria: Scheme to combine first-principles calculations of solids with experimental aqueous states (2012) (244)
Cation Ordering in Layered O3 Li[NixLi1/3-2x/3Mn2/3-x/3]O2 (0 ≤ x ≤ 1/2) Compounds (2005) (239)
A high capacity thiospinel cathode for Mg batteries (2016) (236)
First-Principles Studies on Cation Dopants and Electrolyte|Cathode Interphases for Lithium Garnets (2015) (235)
The Configurational Space of Rocksalt‐Type Oxides for High‐Capacity Lithium Battery Electrodes (2014) (233)
Evaluation of Tavorite-Structured Cathode Materials for Lithium-Ion Batteries Using High-Throughput Computing (2011) (230)
K‐Ion Batteries Based on a P2‐Type K0.6CoO2 Cathode (2017) (220)
First-principles study of surface properties of LiFePO4: Surface energy, structure, Wulff shape, and surface redox potential (2007) (219)
First principles high throughput screening of oxynitrides for water-splitting photocatalysts (2013) (219)
Metal–oxygen decoordination stabilizes anion redox in Li-rich oxides (2019) (217)
Opportunities and challenges for first-principles materials design and applications to Li battery materials (2010) (217)
Investigation of Potassium Storage in Layered P3‐Type K0.5MnO2 Cathode (2017) (217)
NaTiO2: a layered anode material for sodium-ion batteries (2015) (213)
Electrochemical modeling of intercalation processes with phase field models (2004) (209)
Direct visualization of the Jahn-Teller effect coupled to Na ordering in Na5/8MnO2. (2014) (208)
Thermal stabilities of delithiated olivine MPO4 (M = Fe, Mn) cathodes investigated using first principles calculations (2010) (207)
Tailoring the Morphology of LiCoO2: A First Principles Study (2009) (206)
Novel mixed polyanions lithium-ion battery cathode materials predicted by high-throughput ab initio computations (2011) (205)
Lithium diffusion mechanisms in layered intercalation compounds (2001) (205)
In-Situ X-ray Absorption Spectroscopic Study on Variation of Electronic Transitions and Local Structure of LiNi1/3Co1/3Mn1/3O2 Cathode Material during Electrochemical Cycling (2005) (204)
First-Principles Investigation of the Li-Fe-F Phase Diagram and Equilibrium and Nonequilibrium Conversion Reactions of Iron Fluorides with Lithium (2008) (204)
A map of the inorganic ternary metal nitrides (2018) (202)
Li diffusion in LiCoO2 thin films prepared by pulsed laser deposition (2006) (200)
Computational Screening of Cathode Coatings for Solid-State Batteries (2019) (193)
Structural stability of lithium manganese oxides (1999) (187)
Design and synthesis of the superionic conductor Na10SnP2S12 (2016) (187)
Effect of High Voltage on the Structure and Electrochemistry of LiNi0.5Mn0.5O2: A Joint Experimental and Theoretical Study (2006) (182)
Elastic properties of olivine LixFePO4 from first principles (2006) (181)
Compatibility Issues Between Electrodes and Electrolytes in Solid-State Batteries (2017) (179)
First-principles study of the oxygen evolution reaction of lithium peroxide in the lithium-air battery (2011) (177)
Nucleation of metastable aragonite CaCO3 in seawater (2015) (175)
Ab initio calculation of the intercalation voltage of lithium-transition-metal oxide electrodes for rechargeable batteries (1997) (174)
A Statistical Learning Framework for Materials Science: Application to Elastic Moduli of k-nary Inorganic Polycrystalline Compounds (2016) (174)
Efficient and accurate machine-learning interpolation of atomic energies in compositions with many species (2017) (171)
High magnesium mobility in ternary spinel chalcogenides (2017) (171)
Application of first-principles calculations to the design of rechargeable Li-batteries (1997) (167)
First-principles study of native point defects in hafnia and zirconia (2007) (167)
A Facile Mechanism for Recharging Li2O2 in Li–O2 Batteries (2013) (167)
Charge, Potential, and Phase Stability of Layered Li ( Ni0.5Mn0.5 ) O 2 (2002) (167)
Configurational electronic entropy and the phase diagram of mixed-valence oxides: the case of LixFePO4. (2006) (165)
First‐Principles Evidence for Stage Ordering in Li x CoO2 (1998) (165)
Phase Stability of Nickel Hydroxides and Oxyhydroxides (2006) (163)
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 (2013) (162)
High Rate Micron-Sized Ordered LiNi0.5Mn1.5O4 (2010) (162)
O3-type Na(Mn0.25Fe0.25Co0.25Ni0.25)O2: A quaternary layered cathode compound for rechargeable Na ion batteries (2014) (162)
Mitigating oxygen loss to improve the cycling performance of high capacity cation-disordered cathode materials (2017) (161)
Cation-disordered rocksalt-type high-entropy cathodes for Li-ion batteries (2020) (159)
Role of Structural H2O in Intercalation Electrodes: The Case of Mg in Nanocrystalline Xerogel-V2O5. (2016) (159)
A new class of high capacity cation-disordered oxides for rechargeable lithium batteries: Li–Ni–Ti–Mo oxides (2015) (158)
First-principles study of the stability and electronic structure of metal hydrides (2002) (158)
Synthesis and Stoichiometry of Different Layered Sodium Cobalt Oxides (2014) (156)
Thermodynamics of oxygen ordering in YBa2Cu3Oz (1988) (156)
LiAl y Co1 − y O 2 ( R 3̄m ) Intercalation Cathode for Rechargeable Lithium Batteries (1999) (155)
Efficient creation and convergence of surface slabs (2013) (155)
Experimental and Computational Study of the Structure and Electrochemical Properties of LixM2(PO4)3 Compounds with the Monoclinic and Rhombohedral Structure (2002) (153)
Low Hole Effective Mass p-type Transparent Conducting Oxides: Identification and Design Principles (2013) (153)
Electrochemical trapping of metastable Mn3+ ions for activation of MnO2 oxygen evolution catalysts (2018) (151)
Nanoscale stabilization of sodium oxides: implications for Na-O2 batteries. (2014) (150)
A density functional theory study of hydrogen adsorption in MOF-5. (2005) (148)
A comparison of destabilization mechanisms of the layered Na(x)MO2 and Li(x)MO2 compounds upon alkali de-intercalation. (2012) (148)
Effect of particle size and surface structure on adsorption of O and OH on platinum nanoparticles: A first-principles study (2008) (147)
Phase Transitions and High-Voltage Electrochemical Behavior of LiCoO2 Thin Films Grown by Pulsed Laser Deposition (2007) (146)
Low hole polaron migration barrier in lithium peroxide (2012) (144)
Recharging lithium battery research with first-principles methods (2011) (143)
Efficient first-principles prediction of solid stability: Towards chemical accuracy (2018) (143)
Phase transformations and volume changes in spinel LixMn2O4 (2000) (142)
Electrodes with High Power and High Capacity for Rechargeable Lithium Batteries. (2006) (141)
Sidorenkite (Na3MnPO4CO3), a New Intercalation Cathode Material for Na-Ion Batteries (2013) (140)
Phase diagrams of lithium transition metal oxides: investigations from first principles (1999) (139)
Phase Transitions in the LiNi0.5Mn0.5O2 System with Temperature (2007) (138)
Energy storage emerging: A perspective from the Joint Center for Energy Storage Research (2020) (138)
Thermodynamics of Phase Selection in MnO2 Framework Structures through Alkali Intercalation and Hydration. (2017) (137)
A first-order Mott transition in LixCoO2 (2004) (137)
First‐Principles Prediction of Insertion Potentials in Li‐Mn Oxides for Secondary Li Batteries (1997) (137)
About the Compatibility between High Voltage Spinel Cathode Materials and Solid Oxide Electrolytes as a Function of Temperature. (2016) (136)
Structural, magnetic, and optical properties of BiFeO 3 and Bi 2 FeMnO 6 epitaxial thin films: An experimental and first-principles study (2008) (136)
Low-temperature long-range oxygen order in YBa2Cu3O z (1990) (135)
Electrochemical properties of NaNi1/3Co1/3Fe1/3O2 as a cathode material for Na-ion batteries (2014) (135)
Carbonophosphates: A New Family of Cathode Materials for Li-Ion Batteries Identified Computationally (2012) (134)
Surface segregation and ordering of alloy surfaces in the presence of adsorbates (2005) (129)
A disordered rock-salt Li-excess cathode material with high capacity and substantial oxygen redox activity: Li1.25Nb0.25Mn0.5O2 (2015) (128)
Kinetic pathways of ionic transport in fast-charging lithium titanate (2020) (128)
Energetics of MnO 2 polymorphs in density functional theory (2016) (127)
New Light‐Harvesting Materials Using Accurate and Efficient Bandgap Calculations (2015) (126)
Hidden structural and chemical order controls lithium transport in cation-disordered oxides for rechargeable batteries (2018) (126)
Additional Sodium Insertion into Polyanionic Cathodes for Higher‐Energy Na‐Ion Batteries (2017) (126)
Biologically activated noble metal alloys at the nanoscale: for lithium ion battery anodes. (2010) (124)
Insights into Diffusion Mechanisms in P2 Layered Oxide Materials by First-Principles Calculations (2014) (124)
Comparison of Small Polaron Migration and Phase Separation in Olivine LiMnPO₄ and LiFePO₄ using Hybrid Density Functional Theory (2011) (121)
Text-mined dataset of inorganic materials synthesis recipes (2019) (120)
Iron and Manganese Pyrophosphates as Cathodes for Lithium-Ion Batteries (2011) (120)
High Active Material Loading in All‐Solid‐State Battery Electrode via Particle Size Optimization (2019) (120)
First-principles electronic structure and relative stability of pyrite and marcasite: Implications for photovoltaic performance (2011) (118)
First principles calculation of the interdiffusion coefficient in binary alloys. (2005) (118)
Effective mass and Fermi surface complexity factor from ab initio band structure calculations (2017) (117)
Named Entity Recognition and Normalization Applied to Large-Scale Information Extraction from the Materials Science Literature (2019) (116)
Ultrahigh power and energy density in partially ordered lithium-ion cathode materials (2020) (115)
Electrochemical Activity of Li in the Transition-Metal Sites of O3 Li [ Li ( 1 − 2x ) / 3Mn ( 2 − x ) / 3Ni x ] O 2 (2004) (115)
First-principles evaluation of multi-valent cation insertion into orthorhombic V2O5. (2015) (114)
Electrochemical Properties of Nonstoichiometric LiNi0.5Mn1.5O4 − δ Thin-Film Electrodes Prepared by Pulsed Laser Deposition (2007) (113)
The Intercalation Phase Diagram of Mg in V2O5 from First-Principles (2015) (111)
Synthesis, computed stability, and crystal structure of a new family of inorganic compounds: carbonophosphates. (2012) (111)
Constructing first-principles phase diagrams of amorphous LixSi using machine-learning-assisted sampling with an evolutionary algorithm. (2018) (109)
Ordering in Lix(Ni0.5Mn0.5)O2 and its relation to charge capacity and electrochemical behavior in rechargeable lithium batteries (2004) (108)
High‐Performance P2‐Type Na2/3(Mn1/2Fe1/4Co1/4)O2 Cathode Material with Superior Rate Capability for Na‐Ion Batteries (2015) (108)
A derivation of the Ising model for the computation of phase diagrams (1993) (108)
New Insight on the Unusually High Ionic Mobility in Chevrel Phases (2009) (107)
Understanding the NMR shifts in paramagnetic transition metal oxides using density functional theory calculations (2003) (106)
Jahn-Teller assisted Na diffusion for high performance Na ion batteries (2016) (105)
Ab initio investigation of ammonia-borane complexes for hydrogen storage. (2007) (103)
The thermodynamics of decohesion (2004) (102)
Understanding the Crystal Structure of Layered LiNi0.5Mn0.5 O 2 by Electron Diffraction and Powder Diffraction Simulation (2004) (102)
Screening for high-performance piezoelectrics using high-throughput density functional theory (2011) (102)
High-throughput and data mining with ab initio methods (2004) (102)
Synthesis and Electrochemical Properties of Monoclinic LiMnBO3 as a Li Intercalation Material (2011) (101)
A New Strategy for High‐Voltage Cathodes for K‐Ion Batteries: Stoichiometric KVPO4F (2018) (101)
Research Update: The materials genome initiative: Data sharing and the impact of collaborative ab initio databases (2016) (101)
Layered-to-Rock-Salt Transformation in Desodiated NaxCrO2 (x 0.4) (2016) (99)
Phase Diagram of Mg Insertion into Chevrel Phases, MgxMo6T8 (T = S, Se). 1. Crystal Structure of the Sulfides (2006) (99)
Calibrating transition-metal energy levels and oxygen bands in first-principles calculations: Accurate prediction of redox potentials and charge transfer in lithium transition-metal oxides (2015) (97)
Thermodynamic Routes to Novel Metastable Nitrogen-Rich Nitrides (2017) (97)
Improved Cycling Performance of Li‐Excess Cation‐Disordered Cathode Materials upon Fluorine Substitution (2018) (96)
CORRECTING OVERBINDING IN LOCAL-DENSITY-APPROXIMATION CALCULATIONS (1999) (95)
Prediction of semiconductor band edge positions in aqueous environments from first principles (2011) (95)
Phase separation in LixFePO4 induced by correlation effects (2004) (94)
Vacancy mediated substitutional diffusion in binary crystalline solids (2010) (93)
Elucidating the structure of the magnesium aluminum chloride complex electrolyte for magnesium-ion batteries (2015) (93)
First-principles calculations of lithium ordering and phase stability on Li x NiO 2 (2002) (92)
The Stability of Orthorhombic and Monoclinic‐Layered LiMnO2 (1999) (91)
Vacancies in ordered and disordered binary alloys treated with the cluster expansion (2005) (91)
Electronic spin transition in nanosize stoichiometric lithium cobalt oxide. (2012) (90)
A critical examination of compound stability predictions from machine-learned formation energies (2020) (87)
Reactivity-Guided Interface Design in Na Metal Solid-State Batteries (2019) (87)
Perspectives on Cobalt Supply through 2030 in the Face of Changing Demand. (2020) (87)
Evaluation of sulfur spinel compounds for multivalent battery cathode applications (2016) (87)
S = 1 2 chains and spin-Peierls transition in TiOCl (2002) (86)
Bayesian approach to cluster expansions (2009) (86)
Computational and Experimental Investigations of Na-Ion Conduction in Cubic Na3PSe4 (2016) (84)
The interplay between thermodynamics and kinetics in the solid-state synthesis of layered oxides (2020) (84)
Data-driven materials research enabled by natural language processing and information extraction (2020) (84)
Electronic-Structure Origin of Cation Disorder in Transition-Metal Oxides. (2017) (84)
Understanding the Initial Stages of Reversible Mg Deposition and Stripping in Inorganic Nonaqueous Electrolytes (2015) (83)
Understanding crystallization pathways leading to manganese oxide polymorph formation (2018) (82)
Electrochemical Properties of Monoclinic NaMnO 2 (2011) (82)
Temperature-concentration phase diagram of P 2 -Na x CoO 2 from first-principles calculations (2008) (82)
Fluorination of Lithium‐Excess Transition Metal Oxide Cathode Materials (2018) (82)
A High‐Energy NASICON‐Type Cathode Material for Na‐Ion Batteries (2020) (80)
Native point defects in yttria and relevance to its use as a high-dielectric-constant gate oxide material: First-principles study (2006) (80)
First-Principles Computation of the Vibrational Entropy of Ordered and Disordered Ni3Al (1998) (79)
Stoichiometric Layered Potassium Transition Metal Oxide for Rechargeable Potassium Batteries (2018) (78)
An investigation of the sodium patterning in Na(x)CoO(2) (0.5 < or = x < or = 1) by density functional theory methods. (2008) (78)
Structural Evolution of Reversible Mg Insertion into a Bilayer Structure of V2O5·nH2O Xerogel Material (2016) (77)
Effect of particle size on hydrogen release from sodium alanate nanoparticles. (2010) (77)
First-principles computation of the vibrational entropy of ordered and disordered Pd 3 V (2000) (76)
Computational Design and Preparation of Cation‐Disordered Oxides for High‐Energy‐Density Li‐Ion Batteries (2016) (74)
First principles investigations of complex hydrides AMH4 and A3MH6 (A = Li, Na, K, M = B, Al, Ga) as hydrogen storage systems (2004) (73)
Structural and Compositional Factors That Control the Li-Ion Conductivity in LiPON Electrolytes (2018) (73)
Computational and experimental investigation of TmAgTe2 and XYZ2 compounds, a new group of thermoelectric materials identified by first-principles high-throughput screening (2015) (73)
Understanding the Effect of Cation Disorder on the Voltage Profile of Lithium Transition-Metal Oxides (2016) (72)
Ab initio study of the composition dependence of the pressure‐induced spin transition in the (Mg1−x,Fex)O system (2006) (72)
Resolving the Amorphous Structure of Lithium Phosphorus Oxynitride (Lipon). (2018) (72)
Predicting Properties from Scratch (1998) (72)
The influence of preparation conditions on electrochemical properties of LiNi0.5Mn1.5O4 thin film electrodes by PLD (2007) (71)
Dynamics of an inhomogeneously coarse grained multiscale system. (2001) (71)
Design principles for high transition metal capacity in disordered rocksalt Li-ion cathodes (2018) (71)
The influence of preparation conditions on electrochemical properties of LiNi0.5Mn1.5O4 thin film electrodes by PLD (2007) (71)
Semi-supervised machine-learning classification of materials synthesis procedures (2019) (70)
Designing Multielectron Lithium-Ion Phosphate Cathodes by Mixing Transition Metals (2013) (70)
COMPUTATION OF THE OI-OII-OIII PHASE DIAGRAM AND LOCAL OXYGEN CONFIGURATIONS FOR YBA2CU3OZ WITH Z BETWEEN 6.5 AND 7 (1991) (70)
First-principles alloy theory in oxides (2000) (70)
A Computational Investigation of Li9M3(P2O7)3(PO4)2 (M = V, Mo) as Cathodes for Li Ion Batteries (2012) (69)
High-Capacity Mn-Based Cation-Disordered Rocksalt Cathodes (2020) (68)
Experimental and computational study of the structure and electrochemical properties of monoclinic LixM2(PO4)3 compounds (2003) (67)
First-Principles Investigation of Phase Stability in the O2-LiCoO2 System (2003) (67)
First-principles investigation of the cooperative Jahn-Teller effect for octahedrally coordinated transition-metal ions (2001) (66)
Size and charge effects on the structural stability of LiMO2 (M = transition metal) compounds (1998) (65)
First-Principles Simulation of the (Li–Ni–Vacancy)O Phase Diagram and Its Relevance for the Surface Phases in Ni-Rich Li-Ion Cathode Materials (2017) (65)
Ab initio prediction of ordered ground-state structures in ZrO 2 -Y 2 O 3 (2008) (65)
Intrinsic stoichiometry and oxygen-induced p -type conductivity of pyrite FeS 2 (2011) (64)
Design of Li1+2xZn1−xPS4, a new lithium ion conductor (2016) (64)
Evaluating structure selection in the hydrothermal growth of FeS2 pyrite and marcasite (2016) (63)
Influence of Inversion on Mg Mobility and Electrochemistry in Spinels (2017) (63)
Ab Initio Study of the Surface Properties and Nanoscale Effects of LiMnPO4 (2008) (62)
Phase diagram and electrochemical properties of mixed olivines from first-principles calculations (2009) (62)
Short-Range Order and Unusual Modes of Nickel Redox in a Fluorine-Substituted Disordered Rocksalt Oxide Lithium-Ion Cathode (2018) (62)
Band structure engineering through orbital interaction for enhanced thermoelectric power factor (2014) (61)
Deposition and Stripping Behavior of Lithium Metal in Electrochemical System: Continuum Mechanics Study (2018) (61)
Response to "unsupported claims of ultrafast charging of Li-ion batteries" (2009) (59)
Vacancy Ordering in O3-Type Layered Metal Oxide Sodium-Ion Battery Cathodes (2015) (59)
Next-Generation Cathode Materials for Non-aqueous Potassium-Ion Batteries (2019) (58)
First Principles Study of H-insertion in MnO2 (2002) (57)
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 (1996) (57)
Explaining Performance-Limiting Mechanisms in Fluorophosphate Na-Ion Battery Cathodes through Inactive Transition-Metal Mixing and First-Principles Mobility Calculations (2015) (57)
Electrochemical Performance of LiMnPO4 Synthesized with Off-Stoichiometry (2010) (57)
Ab initio investigation of the stability of electrolyte/electrode interfaces in all-solid-state Na batteries (2019) (56)
Using bond-length-dependent transferable force constants to predict vibrational entropies in Au-Cu, Au-Pd, and Cu-Pd alloys (2003) (56)
Non-equilibrium crystallization pathways of manganese oxides in aqueous solution (2019) (56)
Electrolyte-Induced Surface Transformation and Transition-Metal Dissolution of Fully Delithiated LiNi0.8Co0.15Al0.05O2. (2017) (56)
Structure and Dynamics of Fluorophosphate Na-Ion Battery Cathodes (2016) (54)
Electrodeposition and Mechanical Stability at Lithium-Solid Electrolyte Interface during Plating in Solid-State Batteries (2020) (53)
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 (2010) (53)
First principles study of Li diffusion in I-Li 2 NiO 2 structure (2009) (52)
Effect of Fluorination on Lithium Transport and Short‐Range Order in Disordered‐Rocksalt‐Type Lithium‐Ion Battery Cathodes (2020) (52)
Combining Ab Initio Computation with Experiments for Designing New Electrode Materials for Advanced Lithium Batteries: LiNi 1'3 Fe 1'6 Co 1'6 Mn 1'3 O 2 (2004) (52)
Synthesis and characterization of LiAlyCo1−yO2 and LiAlyNi1−yO2 (1999) (51)
Structural and Na-ion conduction characteristics of Na3PSxSe4−x (2016) (51)
Jahn-Teller mediated ordering in layered Li{sub x}MO{sub 2} compounds (2001) (50)
The Effect of Cation Disorder on the Average Li Intercalation Voltage of Transition-Metal Oxides (2016) (50)
Designing new lithium-excess cathode materials from percolation theory: nanohighways in Li(x)Ni(2-4x/3)Sb(x/3)O2. (2015) (50)
First-principles study of the structure of stoichiometric and Mn-deficient MnO2 (2003) (49)
Feasibility of band gap engineering of pyrite FeS (2011) (49)
Ab initio screening of metal sorbents for elemental mercury capture in syngas streams (2010) (49)
First-principles calculations on LixNiO2: phase stability and monoclinic distortion (2003) (49)
Effective interactions between the N-H bond orientations in lithium imide and a proposed ground-state structure (2006) (49)
Thermodynamics of spinel LixTiO2 from first principles (2005) (48)
Phase-Transformation Wave Dynamics in LiFePO4 (2008) (48)
Ternary nitride semiconductors in the rocksalt crystal structure (2018) (48)
Data-Mining-Driven Quantum Mechanics for the Prediction of Structure (2006) (48)
Localized concentration reversal of lithium during intercalation into nanoparticles (2018) (48)
Electrochemical properties of spinel Li{sub x}CoO{sub 2}: A first-principles investigation (1999) (47)
High-fraction brookite films from amorphous precursors (2017) (47)
Substrate effect on the microstructure and electrochemical properties of LiCoO2 thin films grown by PLD (2006) (47)
Band convergence in the non-cubic chalcopyrite compounds Cu2MGeSe4 (2014) (46)
Synthesis, electrochemical properties, and phase stability of Li2NiO2 with the Immm structure (2004) (46)
Direct Visualization of the Interfacial Degradation of Cathode Coatings in Solid State Batteries: A Combined Experimental and Computational Study (2020) (46)
An efficient algorithm for finding the minimum energy path for cation migration in ionic materials. (2016) (46)
Low intensity conduction states in FeS2: implications for absorption, open-circuit voltage and surface recombination (2013) (45)
Architecture Dependence on the Dynamics of Nano-LiFePO4 Electrodes (2014) (45)
Redox-Mediated Stabilization in Zinc Molybdenum Nitrides. (2018) (45)
Pressure-thermodynamic study of grain boundaries: Bi segregation in ZnO (1997) (44)
Role of Point Defects in Spinel Mg Chalcogenide Conductors (2017) (44)
YCuTe2: a member of a new class of thermoelectric materials with CuTe4-based layered structure (2016) (44)
The composite rods of MnO and multi-walled carbon nanotubes as anode materials for lithium ion batteries (2013) (44)
First-principles study of iron oxyfluorides and lithiation of FeOF (2013) (44)
Predictive modeling and design rules for solid electrolytes (2018) (43)
Synthesis and electrochemical properties of layered Li0.9Ni0.45Ti0.55O2 (2003) (43)
Ultra-Fast Evaluation of Protein Energies Directly from Sequence (2006) (42)
Computational and experimental investigation of the transformation of V2O5 under pressure (2007) (41)
High-throughput screening of perovskite alloys for piezoelectric performance and thermodynamic stability (2013) (41)
An Ab Initio Study of Lithium Diffusion in Titanium Disulfide Nanotubes (2007) (41)
Rationalizing accurate structure prediction in the meta-GGA SCAN functional (2019) (41)
Probing Mg Migration in Spinel Oxides (2019) (41)
Understanding Surface Densified Phases in Ni-Rich Layered Compounds (2019) (41)
Design Principles for Solid‐State Lithium Superionic Conductors (2015) (40)
Computational Prediction and Evaluation of Solid-State Sodium Superionic Conductors Na7P3X11 (X = O, S, Se) (2017) (40)
Electrochemical properties and structural evolution of O3-type layered sodium mixed transition metal oxides with trivalent nickel (2017) (40)
First-Principles Study of the Voltage Profile and Mobility of Mg Intercalation in a Chromium Oxide Spinel (2018) (39)
An Analysis of Solid-State Electrodeposition-Induced Metal Plastic Flow and Predictions of Stress States in Solid Ionic Conductor Defects (2020) (39)
NMR, PDF and RMC study of the positive electrode material Li(Ni0.5Mn0.5)O2 synthesized by ion-exchange methods (2007) (38)
Ion-exchange mechanism of layered transition-metal oxides: case study of LiNi(0.5)Mn(0.5)O₂. (2014) (38)
Computational modeling and simulation for rechargeable batteries (2002) (37)
Impurity-induced van der Waals transition during decohesion (2003) (36)
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Rapid Photovoltaic Device Characterization through Bayesian Parameter Estimation (2017) (36)
Electrochemically controlled transport of lithium through ultrathin SiO 2 (2005) (36)
Effect of coadsorption and Ru alloying on the adsorption of CO on Pt (2006) (36)
Synthesis and electrochemical properties of layered LiNi2/3Sb1/3O2 (2007) (36)
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Computational Investigation and Experimental Realization of Disordered High-Capacity Li-Ion Cathodes Based on Ni Redox (2019) (36)
Similarity of Precursors in Solid-State Synthesis as Text-Mined from Scientific Literature (2020) (36)
Exact expressions for structure selection in cluster expansions (2010) (35)
Cluster expansion and optimization of thermal conductivity in SiGe nanowires (2010) (35)
On the Balance of Intercalation and Conversion Reactions in Battery Cathodes (2017) (34)
Induction time of a polymorphic transformation (2017) (34)
The Effect of Antisite Disorder and Particle Size on Li Intercalation Kinetics in Monoclinic LiMnBO3 (2015) (33)
Li-Fe-PO 2 Phase Diagram from First Principles Calculations (2008) (33)
Finding Nature′s Missing Ternary Oxide Compounds Using Machine Learning and Density Functional Theory. (2010) (33)
Particle-size and morphology dependence of the preferred interface orientation in LiFePO4 nano-particles (2014) (33)
Non-topotactic reactions enable high rate capability in Li-rich cathode materials (2021) (32)
Effect of a Size-Dependent Equilibrium Potential on Nano-LiFePO4 Particle Interactions (2015) (32)
Relating voltage and thermal safety in Li-ion battery cathodes: a high-throughput computational study. (2015) (32)
Characterization of mechanical degradation in an all-solid-state battery cathode (2020) (31)
Crystal Structure, Physical Properties, and Electrochemistry of Copper Substituted LiFePO4 Single Crystals (2012) (30)
Data-mined similarity function between material compositions (2013) (30)
Role of hybridization in NaxCoO2 and the effect of hydration. (2003) (29)
Synthesis of a mixed-valent tin nitride and considerations of its possible crystal structures. (2016) (29)
Theoretical capacity achieved in a LiMn0.5Fe0.4Mg0.1BO3 cathode by using topological disorder (2015) (29)
Evaluation of Mg Compounds as Coating Materials in Mg Batteries (2019) (29)
Observing and Modeling the Sequential Pairwise Reactions that Drive Solid‐State Ceramic Synthesis (2020) (29)
Design and synthesis of the superionic conductor Na 10 SnP 2 S 12 (2016) (29)
First-principles investigation of phase stability in (1998) (28)
The thermodynamic stability of intermediate solid solutions in LiFePO4 nanoparticles (2016) (28)
A probabilistic deep learning approach to automate the interpretation of multi-phase diffraction spectra (2021) (28)
Revealing and Rationalizing the Rich Polytypism of Todorokite MnO2. (2018) (27)
Effect of Co content on performance of LiAl1/3−xCoxNi1/3Mn1/3O2 compounds for lithium-ion batteries (2006) (27)
Finding and proving the exact ground state of a generalized Ising model by convex optimization and MAX-SAT (2016) (27)
Tailoring the Morphology of LiCoO 2 : A First Principles Study (2009) (27)
Toward autonomous design and synthesis of novel inorganic materials. (2021) (27)
Automatic construction, implementation and assessment of Pettifor maps (2003) (27)
On the Asymmetric Next-Nearest-Neighbor Ising Model of Oxygen Ordering in YBa2Cu3Oz (1992) (27)
Phase Separation Tendencies of Aluminum‐Doped Transition‐Metal Oxides ( LiAl1 − x M x O 2 ) in the α ‐ NaFeO2 Crystal Structure (1999) (27)
A Combined Computational / Experimental Study on LiNi 1 / 3 Co 1 / 3 Mn 1 / 3 O 2 (26)
Kinetics of Nanoparticle Interactions in Battery Electrodes (2015) (26)
Electrochemical Properties of Nanostructured Al1 − x Cu x Alloys as Anode Materials for Rechargeable Lithium-Ion Batteries (2008) (26)
Coarse-graining protein energetics in sequence variables. (2005) (26)
Distilling a Materials Synthesis Ontology (2019) (25)
Investigation of Alkali‐Ion (Li, Na, and K) Intercalation in KxVPO4F (x ∼ 0) Cathode (2019) (24)
Synthesis and Electrochemical Property of I-4 Type Li1+2xZn1-XPS4 Solid Electrolyte (2017) (24)
A First‐Principles and Experimental Investigation of Nickel Solubility into the P2 NaxCoO2 Sodium‐Ion Cathode (2018) (24)
Analysis of Charged State Stability for Monoclinic LiMnBO3 Cathode (2014) (24)
Quantifying the advantage of domain-specific pre-training on named entity recognition tasks in materials science (2022) (24)
Recycling ZnTe, CdTe, and other compound semiconductors by ambipolar electrolysis. (2011) (24)
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Improved Capacity Retention for LiVO2 by Cr Substitution (2013) (23)
Ab initio study of the CuPd one-dimensional long period superstructure phase diagram (1990) (23)
First-principles insights on the magnetism of cubic SrTi1−xCoxO3−δ (2012) (23)
Polygonal model for layered inorganic nanotubes (2009) (23)
Structural study of the T#2-LixCoO2 (0.52 < x < or = 0.72) phase. (2004) (23)
First Principles Study of the Li-Bi-F Phase Diagram and Bismuth Fluoride Conversion Reactions with Lithium (2009) (22)
Lithium superionic conductors with corner-sharing frameworks (2022) (22)
Proposed definition of crystal substructure and substructural similarity (2014) (22)
The Stuff of Dreams (2013) (22)
Li-ion conductivity in Li9S3N (2015) (22)
A Facile Mechanism for Recharging Li 2 O 2 in Li − O 2 Batteries (2013) (22)
Phase stability, electrochemical stability and ionic conductivity of the Li[subscript 10±1]MP[subscript 2]X[subscript 12] (M = Ge, Si, Sn, Al or P, and X = O, S or Se) family of superionic conductors (2012) (22)
First experimental evidence of potassium ordering in layered k4co7o14. (2005) (21)
A Model to Predict Ionic Disorder and Phase Diagrams: Application to CaO-MgO, Gd2O3-ZrO2, and to Sodium β′′-alumina (1997) (21)
Computational and experimental investigation of TmAgTe 2 and XYZ 2 compounds , a new group of thermoelectric materials identified by first-principles high-throughput screening † (2015) (21)
Direct Observation of Alternating Octahedral and Prismatic Sodium Layers in O3‐Type Transition Metal Oxides (2020) (21)
Fluorination‐Enhanced Surface Stability of Cation‐Disordered Rocksalt Cathodes for Li‐Ion Batteries (2021) (21)
Impact of intermediate sites on bulk diffusion barriers: Mg intercalation in Mg2Mo3O8 (2016) (21)
Lithium-intercalation oxides for rechargeable batteries (1998) (21)
Synthetic accessibility and stability rules of NASICONs (2021) (21)
Thermodynamics of Oxides with Substitutional Disorder: A Microscopic Model and Evaluation of Important Energy Contributions (2005) (20)
Ab initio study of sodium ordering in Na{sub 0.75}CoOâ and its relation to Co{sup 3+}/Co{sup 4+} charge ordering (2005) (20)
Zn2SbN3: growth and characterization of a metastable photoactive semiconductor (2019) (20)
The Interaction between Cu and Fe in P2-Type NaxTMO2 Cathodes for Advanced Battery Performance (2018) (20)
Magnesium ion mobility in post-spinels accessible at ambient pressure. (2017) (20)
A Combined Computational/Experimental Study on (2003) (20)
Fast Mg2+ diffusion in Mo3(PO4)3O for Mg batteries. (2017) (20)
Realizing continuous cation order-to-disorder tuning in a class of high-energy spinel-type Li-ion cathodes (2021) (19)
Vibrational thermodynamics: coupling of chemical order and size effects (2000) (19)
Spin transitions in the Fe x Mn 1-x S 2 system (2006) (19)
Three-dimensional epitaxy: Thermodynamic stability range of coherent germanium nanocrystallites in silicon (1996) (19)
Manufacturing scalability implications of materials choice in inorganic solid-state batteries (2021) (18)
Erratum: Computational understanding of Li-ion batteries (2016) (17)
Earth abundant materials for high efficiency heterojunction thin film solar cells (2009) (17)
Sidorenkite ( Na 3 MnPO 4 CO 3 ) : A New Intercalation Cathode Material for NaIon Batteries (2013) (17)
Computation of configurational entropy using Monte Carlo probabilities in cluster-variation method entropy expressions (1998) (17)
Ab initio study of sodium ordering in Na0.75CoO2 and its relation to Co 3+ /Co 4+ charge ordering (2005) (17)
Local Structure and Cation Ordering in O3 Lithium Nickel Manganese Oxides with Stoichiometry (2004) (17)
Kinetic Pathways Templated by Low-Temperature Intermediates during Solid-State Synthesis of Layered Oxides (2020) (16)
First-principles Investigation of B-site Ordering in Ba(MgxTa1-x)O3 Microwave Dielectrics with the Complex Perovskite Structure (2000) (16)
One- and two-dimensional oxygen ordering in YBa2Cu3Oz (1991) (16)
Lithium Oxide Superionic Conductors Inspired by Garnet and NASICON Structures (2021) (16)
Structural Basis for Metastability in Amorphous Calcium Barium Carbonate (ACBC) (2018) (16)
Shear-Assisted Formation of Cation-Disordered Rocksalt NaMO2 (M = Fe or Mn) (2018) (16)
Cation Ordering in Layered O 3 Li (16)
Computational investigation of chalcogenide spinel conductors for all-solid-state Mg batteries. (2019) (15)
First-principles determination of charge and orbital interactions in Fe3O4 (2010) (15)
Electrochemical Behavior and Li Diffusion Study of LiCoO₂ Thin Film Electrodes Prepared by PLD (2007) (15)
ChemInform Abstract: Insights into Diffusion Mechanisms in P2 Layered Oxide Materials by First-Principles Calculations. (2014) (15)
Challenges for Naion Negative Electrodes (2011) (15)
Increasing Capacity in Disordered Rocksalt Cathodes by Mg Doping (2020) (15)
Erratum: A Critical Review of the Li Insertion Mechanisms in LiFePO 4 Electrodes [ J. Electrochem. Soc., 160, A3179 (2013)] (2016) (14)
Synthesis and Lithiation Mechanisms of Dirutile and Rutile LiMnF4 : Two New Conversion Cathode Materials (2013) (14)
Self-Combustion Synthesis of Novel Metastable Ternary Molybdenum Nitrides (2019) (14)
A bio-facilitated synthetic route for nano-structured complex electrode materials (2016) (13)
Ab initio study of the low-temperature phases of lithium imide (2010) (13)
Understanding the Origins of Higher Capacities at Faster Rates in Lithium-Excess LixNi2-4x/3Sbx/3O2 (2017) (13)
On the Origin of the Monoclinic Distortion in LixNiO2 (2003) (13)
The electrochemical stability of lithium-metal oxides against metal reduction (1998) (13)
The Impact of Surface Structure Transformations on the Performance of Li-Excess Cation-Disordered Rocksalt Cathodes (2020) (13)
Origin of Capacity Degradation of High-Voltage KVPO4F Cathode (2020) (13)
First-principles study of magnetism in spinel MnO2 (2003) (13)
Electrostatic Estimation of Intercalant Jump-Diffusion Barriers Using Finite-Size Ion Models. (2018) (13)
First Principles Study on Ta3N5:Ti3O3N2 Solid Solution As a Water-Splitting Photocatalyst (2013) (13)
Selective metathesis synthesis of MgCr2S4 by control of thermodynamic driving forces (2019) (13)
Electrochemical Control of the Magnetic Moment of CrO2 (2008) (12)
Structured information extraction from complex scientific text with fine-tuned large language models (2022) (12)
Computational investigation of dielectric absorption at microwave frequencies in binary oxides (2001) (12)
Understanding metal propagation in solid electrolytes due to mixed ionic-electronic conduction (2021) (12)
COVIDScholar: An automated COVID-19 research aggregation and analysis platform (2020) (12)
Calculation of total energies in multicomponent oxides (1997) (12)
Superionic Conductor : A First Principles Investigation (2013) (11)
Phase Transitions in the LiNi 0.5 Mn 0.5 O 2 System with Temperature (2007) (11)
Design principles for zero-strain Li-ion cathodes (2022) (11)
DATA MINING IN MATERIALS DEVELOPMENT (2005) (11)
First‐principles study on the concentrations of native point defects in high‐dielectric‐constant binary oxide materials (2008) (11)
Operando X-ray Diffraction Studies of the Mg-Ion Migration Mechanisms in Spinel Cathodes for Rechargeable Mg-Ion Batteries. (2021) (11)
The Impact of Domain-Specific Pre-Training on Named Entity Recognition Tasks in Materials Science (2021) (11)
A Topological Screening Heuristic for Low-Energy, High-Index Surfaces (2018) (11)
Atomic Structure of Surface-Densified Phases in Ni-Rich Layered Compounds. (2021) (11)
A Computational Investigation of Li 9 M 3 ( P 2 O 7 ) 3 ( PO 4 ) 2 ( M = V , Mo ) as Cathodes for Li Ion Batteries (2012) (10)
Construction of ground-state preserving sparse lattice models for predictive materials simulations (2017) (10)
A Computational Study of Oxygen Ordering in YBa2Cu3Oz and its Relation to Superconductivity (1994) (10)
Communication—O3-Type Layered Oxide with a Quaternary Transition Metal Composition for Na-Ion Battery Cathodes: NaTi0.25Fe0.25Co0.25Ni0.25O2 (2017) (10)
Na+ Redistribution by Electrochemical Na+/K+ Exchange in Layered NaxNi2SbO6 (2020) (10)
High-entropy mechanism to boost ionic conductivity (2022) (10)
Role of Electronic Structure in the Susceptibility of Metastable Transition-Metal Oxide Structures to Transformation (2004) (9)
Community Accessible Datastore of High-Throughput Calculations: Experiences from the Materials Project (2012) (9)
Reversible Mn2+/Mn4+ double redox in lithium-excess cathode materials (2018) (9)
anode material for sodium-ion batteries † (2014) (9)
The Origin of the Oxygen Redox Activity in Layered and Cation-Disordered Li-Excess Cathode Materials (2016) (9)
BATTERY MATERIALS FOR ULTRA-FAST CHARGING AND DISCHARGING (2009) (9)
Electrochemical properties of NaNi 1 / 3 Co 1 / 3 Fe 1 / 3 O 2 as a cathode material for Naion batteries (2013) (8)
Effect of fluorination and Li-excess on the Li migration barrier in Mn-based cathode materials (2020) (8)
Text-mined dataset of gold nanoparticle synthesis procedures, morphologies, and size entities (2022) (8)
First-Principles Investigation of Phase Stability in the O 2-LiCoO 2 System (8)
Dataset of solution-based inorganic materials synthesis procedures extracted from the scientific literature (2021) (8)
Electrochemical Properties of Li3Fe0.2Mn0.8CO3PO4 as a Li-Ion Battery Cathode (2013) (8)
High-Performance P 2-Type Na 2 / 3 ( Mn 1 / 2 Fe 1 / 4 Co 1 / 4 ) O 2 Cathode Material with Superior Rate Capability for NaIon Batteries (2015) (8)
Li diffusion in LiCoO 2 thin films prepared by pulsed laser deposition (2006) (8)
High-rate performance of a mixed olivine cathode with off-stoichiometric composition. (2015) (7)
Synthesis and electrochemical properties of layered LiNi 2 / 3 Sb 1 / 3 O 2 (2007) (7)
Machine-Learning Rationalization and Prediction of Solid-State Synthesis Conditions (2022) (7)
Enumeration as a Tool for Structure Solution: A Materials Genomic Approach to Solving the Cation-Ordered Structure of Na3V2(PO4)2F3 (2020) (7)
morphology dependence of the preferred interface orientation in LiFePO 4 nanoparticles (2014) (7)
Anisotropic surface reaction limited phase transformation dynamics in LiFePO4 (2007) (7)
Approaches for handling high-dimensional cluster expansions of ionic systems (2022) (7)
Insights into Layered Oxide Cathodes for Rechargeable Batteries (2021) (7)
Determination of effective pair interactions and segregation behavior at alloy surfaces (1990) (7)
A First Principles Study of Hydrogen Storage in NaAlH4‐Related Complex Hydrides (2005) (7)
The effect of surface-bulk potential difference on the kinetics of intercalation in core-shell active cathode particles (2018) (6)
First-principles estimate of the order-disorder transition in Ba(ZnxNb1-x)O3 microwave dielectrics (2000) (6)
A first-order Mott transition in Li x CoO 2 (2004) (6)
Understanding the Fluorination of Disordered Rocksalt Cathodes through Rational Exploration of Synthesis Pathways (2022) (6)
Lithium electrochemical deintercalation from O2-LiCoO2: structural study and first principles calculations (2002) (6)
Thermodynamically Driven Synthetic Optimization for Cation‐Disordered Rock Salt Cathodes (2022) (5)
Ab INITIO CALCULATION OF THE Li x CoO 2 PHASE DIAGRAM (1997) (5)
A Drastic Influence of Point Defects on Phase Stability in MnO 2 (2002) (5)
First Principles Study of H-insertion in MnO 2 (2002) (5)
Computational and experimental search for potential polyanionic K-ion cathode materials (2021) (5)
Ni 0 . 5 Mn 0 . 5 ) O 2 synthesized by ion-exchange methods (2007) (5)
Sparse expansions of multicomponent oxide configuration energy using coherency and redundancy (2021) (5)
All‐Solid‐State Batteries: High Active Material Loading in All‐Solid‐State Battery Electrode via Particle Size Optimization (Adv. Energy Mater. 1/2020) (2020) (5)
Computational Investigation of Halogen-Substituted Na Argyrodites as Solid-State Superionic Conductors (2020) (5)
Data Mining Approach to Ab-Initio Prediction of Crystal Structure (2003) (5)
Toward Computational Materials Design: The Impact of Density Functional Calculations on Materials Science (2006) (5)
Layered Transition Metal Oxides as Ca Intercalation Cathodes: A Systematic First‐Principles Evaluation (2021) (5)
High Rate Micron-Sized Ordered LiNi 0 . 5 Mn 1 . 5 O 4 (2010) (5)
The first-principles calculation of phase stability and thermodynamic properties (1998) (5)
First-principles evaluation of multivalent cation insertion into orthorhombic (2015) (4)
Temperature - Concentration Phase Diagram from First Principles Calculations in P2-Na$_{x}$CoO$_{2}$ (2008) (4)
Removing the Two-Phase Transition in Spinel LiMn2O4 through Cation Disorder (2022) (4)
Light‐Harvesting Materials: New Light‐Harvesting Materials Using Accurate and Efficient Bandgap Calculations (Adv. Energy Mater. 2/2015) (2015) (4)
Cluster expansions of multicomponent ionic materials: Formalism and methodology (2022) (4)
First-principles study of CaB12H12 as a potential solid-state conductor for Ca. (2020) (4)
Atomic-scale factors that control the rate capability of nanostructured amorphous Si for high-energy-density batteries (2019) (4)
Sidorenkite (Na3MnPO4CO3): A New Intercalation Cathode Material for Na-Ion Batteries. (2013) (4)
World changing ideas. 10 ways science may jazz up our gadgets, help to solve our most intractable problems and save lives. (2013) (4)
Design of Li[subscript 1+2x]Zn[subscript 1−x]PS[subscript 4], a New Lithium Ion Conductor (2016) (4)
Electrodes: The Configurational Space of Rocksalt‐Type Oxides for High‐Capacity Lithium Battery Electrodes (Adv. Energy Mater. 13/2014) (2014) (4)
Native Point Defects in yttria as a High-Dielectric-Constant Gate Oxide Material: A First-Principles Study (2006) (4)
Triplet interactions and the c(2×2) overlayer phase diagram (1993) (4)
Thermal Stabilities of Delithiated Olivine MPO[subscript 4] (M=Fe,Mn) Cathodes investigated using First Principles Calculations (2010) (4)
Charge transfer in multicomponent oxides (1998) (4)
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. (1996) (4)
Application of Ab Initio Methods to Secondary Lithium Batteries (1997) (4)
Intercalation of Ca into a Highly Defective Manganese Oxide at Room Temperature (2022) (3)
Inorganic synthesis recommendation by machine learning materials similarity from scientific literature (2023) (3)
LiAl y Co 1 2 y O 2 ( R 3 – m ) Intercalation Cathode for Rechargeable Lithium Batteries (1999) (3)
Nucleation of metastable aragonite CaCO[subscript 3] in seawater (2015) (3)
Monte Carlo simulation of oxygen ordering in YBa2Cu3Oz. (1989) (3)
Evaluation of Tavorite-Structured Cathode Materials for Lithium-Ion Batteries Using High-Throughput Computing. (2011) (3)
Toward the Development of a High-Voltage Mg Cathode Using a Chromium Sulfide Host (2021) (3)
A machine learning approach to crystal structure prediction (2007) (3)
Enhanced ionic conductivity and lack of paddle-wheel effect in pseudohalogen-substituted Li argyrodites (2022) (3)
Computational and Experimental Investigations of Na‐Ion Conduction in Cubic Na3PSe4. (2016) (3)
Characterization and Control of Non-stoichiometry in Pro . ICeo . 90 2-6 thin films : Correlation with SOFC Electrode Performance (2014) (3)
smol: A Python package for cluster expansions and beyond (2022) (3)
CATION ORDERING IN LAYERED O3 LI[NIXLI1/3-2/3MN2/3-X/3]O2 (2005) (3)
First Principles Study of the Li[subscript 10]GeP[subscript 2]S[subscript 12] Lithium Super Ionic Conductor Material (2011) (3)
First-principles calculations of lithium ordering and phase stability on Li x NiO (2002) (3)
Ground State Analysis on the Fcc Lattice With Four Pair Interactions (1992) (3)
Solid State Thin Film Lithium Microbatteries (2003) (3)
Energetics of MnO[subscript 2] polymorphs in density functional theory (2016) (3)
Cluster Expansion of fcc Pd-V Intermetallics (1992) (3)
Semiconductor parameter extraction via current-voltage characterization and Bayesian inference methods (2018) (3)
Structural Study of the T # 2-Li x CoO 2 ( 0 . 52 < x e 0 . 72 ) Phase (3)
First-principles study of magnetism in spinel MnO 2 (2003) (3)
Synthesis and Lithiation Paths of Dirutile and Rutile LiMnF 4 : Two New Conversion Cathode Materials (2013) (2)
Materials for Electrochemical Energy Conversion and Storage: Manthiram/Materials (2006) (2)
Fast Mg 2 + diffusion in Mo 3 ( PO 4 ) 3 O for Mg batteries † (2017) (2)
Effect of oxygen on the stability of one dimensional long period superstructures in Cu3Pd (1991) (2)
Publisher’s Note: Electrochemical Properties of Nanostructured Al1 − x Cu x Alloys as Anode Materials for Rechargeable Lithium-Ion Batteries [ J. Electrochem. Soc. , 155 , A615 (2008) ] (2008) (2)
Amorphous Metallic Glass as New High Power and Energy Density Anodes For Lithium Ion Rechargeable Batteries (2002) (2)
Expanding the Ambient-Pressure Phase Space of CaFe2O4-Type Sodium Postspinel Host–Guest Compounds (2021) (2)
Constructing and proving the ground state of a generalized Ising model by the cluster tree optimization algorithm (2016) (2)
First Principles Study of the Factors Affecting Li Mobility in Layered Lithium Transition Metal Oxides (2006) (2)
Erratum: Computational and experimental investigation of TmAgTe2 and: XYZ 2 compounds, a new group of thermoelectric materials identified by first-principles high-throughput screening (Journal of Materials Chemistry C (2015) 3 (10554-10565)) (2016) (2)
An ℓ0ℓ2 -norm regularized regression model for construction of robust cluster expansions in multicomponent systems (2022) (2)
Diffusion and Configurational Disorder in Multicomponent Solids (2005) (2)
Correction to Ion-exchange mechanism of layered transition-metal oxides: case study of LiNi0.5Mn0.5O2. (2015) (2)
Publisher Correction: Understanding interface stability in solid-state batteries (2020) (2)
Kinetic origins of the metastable zone width in the manganese oxide Pourbaix diagram (2021) (2)
Improved Capacity Retention for LiVO[subscript 2] by Cr Substitution (2012) (2)
Computational and Experimental Investigation of the Transformation of V 2 O 5 Under Pressure (2007) (2)
Author Correction: Text-mined dataset of inorganic materials synthesis recipes (2019) (2)
Layered-to-Rock-Salt Transformation in Desodiated NaCrO2 (2016) (2)
The Mg-V2O5 Intercalation Phase Diagram First Principles (2015) (2)
Oxygen Configurations and their Effect on Charge Transfer in YBa 2 Cu 3 OZ (1992) (2)
Synthetic approaches for thin-film halide double perovskites (2021) (2)
First-Principles Study of the Thermodynamic Stability of Sodium Oxides As a Function of Temperature, Pressure and Particle Size; And Its Implications for Na−O2 Batteries (2014) (2)
An L$_0$L$_1$-norm compressive sensing paradigm for the construction of sparse predictive lattice models using mixed integer quadratic programming (2018) (2)
Dynamic Barriers to Crystallization of Calcium Barium Carbonates (2021) (2)
Thermodynamics of oxygen in YBa2Cu3Oz (1990) (2)
Insights into Di ff usion Mechanisms in P 2 Layered Oxide Materials by First-Principles Calculations (2014) (1)
Correction to: Investigation of Alkali-Ion (Li, Na, and K) Intercalation in K x VPO 4 F (x ∼ 0) Cathode (Advanced Functional Materials, (2019), 29, 34, (1902392), 10.1002/adfm.201902392) (2019) (1)
Phase Diagram of Mg Insertion into Chevrel Phases, MgxMo6T8 (T: S, Se). Part 1. Crystal Structure of the Sulfides. (2007) (1)
Ab-initio study of short-range ordering in vanadium-based disordered rocksalt structures (2023) (1)
First Principles Investigations of the Li10GeP2S12 Superionic Conductor and Related Materials (2012) (1)
Synthesis, Electrochemical Properties, and Phase Stability of Li2NiO2 with the Immm Structure. (2004) (1)
First-principles determination of charge and orbital interactions in Fe (2009) (1)
Solid-State Calcium-Ion Diffusion in Ca1.5Ba0.5Si5O3N6 (2021) (1)
Ab Initio Calculation of the Cu-Pd One-Dimensional Long Period Superstructure Phase Diagram. (1990) (1)
High Rate Micron-Sized Ordered LiNi[sub 0.5]Mn[sub 1.5]O[sub 4] (2010) (1)
Non-equilibrium crystallization pathways of manganese oxides in aqueous solution (2019) (1)
A Critical Review of the Li Insertion Mechanisms in LiFePO[subscript 4] Electrodes (2013) (1)
Equilibrium Particle Shape and Surface Chemistry of Disordered Li-Excess, Mn-Rich Li-ion Cathodes through First-Principles Modeling (2022) (1)
High-Energy Cathode Materials - Li2(Mn, Co, Fe)P2O7 (2011) (1)
Investigation on Aluminum-Based Amorphous Metallic Glass as New Anode Material in Lithium Ion Batteries (2003) (1)
Semigrand-canonical Monte-Carlo simulation methods for charge-decorated cluster expansions (2022) (1)
Relative Thermal Stabilities of Olivine Cathodes investigated using First Principles Calculations (2010) (1)
Title The thermodynamic stability of intermediate solid solutions in LiFePO 4 nanoparticles (2016) (1)
An AB Initio Calculation of the Pd-V FCC Superstructure Phase Diagram with Fourth Nearest Neighbor Cluster Interactions (1992) (1)
Cluster expansion of vibrational properties in binary alloys (1994) (1)
A Computational Investigation of Li(subscript 9)M(subscript 3)(P(subscript 2)O(subscript 7))(subscript 3)(PO(subscript 4))(subscript 2) (M = V, Mo) as Cathodes for Li Ion Batteries (2012) (1)
Erratum: An Analysis of Solid-State Electrodeposition-Induced Metal Plastic Flow and Predictions of Stress States in Solid Ionic Conductor Defects [ J. Electrochem. Soc., 167, 020534 (2020)] (2020) (1)
Phase transformations and volume changes in spinel (2000) (1)
Determining Performance-Limiting Mechanisms in Fluorophosphate Sodium-Ion Battery Cathodes Via Transition-Metal Mixing (2015) (1)
Phase Stability of FCC- and HCP-Based Intermetallics: The Ti-Ai and Cd-Mg Systems (1994) (1)
Co 0 . 25 Ni 0 . 25 ) O 2 : A quaternary layered cathode compound for rechargeable Na ion batteries (2014) (1)
Impact of Processing Conditions on the Film Formation of Lead‐Free Halide Double Perovskite Cs2AgBiBr6 (2022) (1)
First-principles insights on the magnetism of cubic SrTi 1 2 x Co x O 3 2 d (2012) (1)
Activated Internetwork Pathways in Partially‐Disordered Spinel Cathode Materials with Ultrahigh Rate Performance (2022) (1)
Sequential pairwise reactions dictate phase evolution in the solid-state synthesis of multicomponent ceramics (2020) (1)
Thermodynamic and Kinetic Barriers Limiting Solid-State Reactions Resolved through In Situ Synchrotron Studies of Lithium Halide Salts (2023) (1)
Ab initio prediction of platinum nanoparticle dissolution in an acid aqueous environment (2008) (1)
er of a new class of thermoelectric materials with CuTe 4-based layered structure † (2015) (1)
Ab Initio Computation Of The Fcc Pd-V Phase Diagram (1994) (1)
xFePO4 induced by correlation effects (2004) (1)
Investigating Barriers to Mg Intercalation in Oxide Spinel Cathodes through First-Principles Calculations (2017) (1)
Corrigendum to Ab initio screening of metal sorbents for elemental mercury capture in syngas streams [Chem. Eng. Sci. 65 (2010) 3025―3033] (2010) (1)
An $\ell_0\ell_2$-norm regularized regression model for construction of robust cluster expansions in multicomponent systems (2022) (1)
Improvement of the High Rate Performance of LiFePO4 (2008) (1)
Understanding Crystallization Pathways of MnOx Polymorph Formation via in-situ X-ray Scattering (2018) (1)
Materials Design Guidelines for All-Solid-State Batteries (2016) (1)
Communication—O3-Type Layered Oxide with a Quaternary Transition Metal Composition for Na-Ion Battery Cathodes: NaTi 0.25 Fe 0.25 Co 0.25 Ni 0.25 O 2 (2017) (1)
Inhibiting collective cation migration in Li-rich cathode materials as a strategy to mitigate voltage hysteresis (2023) (1)
Understanding the Initial Stages of Reversible Mg Deposition and Stripping in Non-Aqueous Electrolytes (2015) (1)
Effect of Chemistry and Structure on Voltage of Li Intercalation Oxides (1996) (1)
Understanding the Formation Energy of Transition Metal Hydrides (2002) (1)
CHGNet: Pretrained universal neural network potential for charge-informed atomistic modeling (2023) (1)
Three-Dimensional Epitaxy: Thermodynamic Stability Range of Coherent Germanium Nanocrystallites in Silicon Host (1995) (1)
Oxygen Evolution Reaction of Lithium Peroxide in the Lithium-air Battery: A First Principles Study (2011) (1)
Designing New Lithium-Excess Cathode Materials from Percolation Theory: Nanohighways in Li[subscript x]N[subscript 2–4x/3]Sb[subscript x/3O[subscript 2] (2014) (1)
Oxygen Vacancy Introduction to Increase the Capacity and Voltage Retention in Li‐Excess Cathode Materials (2022) (1)
World changing ideas. (2013) (1)
Prediction of ordered superstructure phase equilibria (1992) (1)
Phase Stability and Kinetics of Topotactic Dual Ca2+–Na+ Ion Electrochemistry in NaSICON NaV2(PO4)3 (2022) (1)
Online Interactive Platform for COVID-19 Literature Visual Analytics: Platform Development Study (2021) (1)
Understanding the Origins of Higher Capacities at Faster Rates in Lithium-Excess Li x Ni 2 − 4 x / 3 Sb x / 3 O 2 (2017) (1)
ULSA: Unified Language of Synthesis Actions for Representation of Synthesis Protocols (2022) (1)
ENERGETICS AND STATISTICS OF ORDER IN ALLOYS WITH APPLICATION TO OXIDE SUPERCONDUCTORS (1992) (0)
Atomic-scale mechanisms for fluorination-enhanced cycling stability of cation-disordered rocksalt cathodes (2021) (0)
First-principles simulations of finite systems under pressure: a novel approach (2004) (0)
Unusual Kinetics and Nanosize Effects on the First Order Phase Transformation in LiFePO4 (2010) (0)
Electrochemical Stability of Pt Nanocatalyst in Acidic Solution: An Ab Initio Study (2010) (0)
Title Thermodynamic Routes to Novel Metastable Nitrogen-Rich Nitrides Permalink (2017) (0)
Composition Dependence of Pressure-Induced Spin Transitions in the (Mg,Fe)SiO3 System (2005) (0)
Characterization of LiNi 0 . 5 Mn 1 . 5 O 4 Thin Film Cathode Prepared by Pulsed Laser Deposition (0)
High-Throughput Density Functional Theory Categorization of Ferroelectric Ternary Perovskite Oxides for Use as High-Performance Piezoelectrics (2011) (0)
Plasticity and energy absorption at the nanoscale: kinetics and chemical control (2006) (0)
Structures and Electrochemical Properties in Li(Ni 1/2 Mn 1/2 )O 2 : Theory and Experiment (2006) (0)
Ab Initio Prediction of the Size-Dependence of Nano-scale Platinum Dissolution in Water (2009) (0)
Thermodynamics and Kinetics of Phase Transformations in Hydrogen Storage Materials (2011) (0)
cient creation and convergence of surface slabs (2013) (0)
Short-Range Order and Macroscopic Lithium Transport in Cation-Disordered Rocksalt Cathodes (2020) (0)
Atomistic Modeling and Optimization of thermoelectric properties of SiGe nanowires (2008) (0)
Impact of Solvent Co-Intercalation in Cathodes: A Study on Mg-Xerogel V2O5 (2016) (0)
Dataset of gold nanoparticle sizes and morphologies extracted from literature-mined microscopy images (2021) (0)
High-Throughput Materials Design: Density Functional Theory Calculations on all Reported Crystal Structures and Beyond (2010) (0)
Design of New Cathode Materials for K-Ion Batteries (2018) (0)
Processing Conditions, Structure and Electrochemical Performance of Layered O3 LiNi0.5Mn0.5O2 (2006) (0)
First Principles Investigations of Conversion Reactions Involving Metal Fluorides for use as Li-Ion Battery Positive Electrodes (2007) (0)
Characterization of LiNi₀.₅Mn₁.₅O₄ Thin Film Cathode Prepared by Pulsed Laser Deposition (2006) (0)
How accurate is Density Functional Theory in Predicting Reaction Energies Relevant to Phase Stability (2012) (0)
Density Functional Study on Energetic Instability of the 5$\times$2 structure on Au/Si(111) and Au/Si(775) surfaces. (2007) (0)
Title Rapid Photovoltaic Device Characterization through Bayesian Parameter Estimation Permalink (2017) (0)
Lithium De-intercalation Mechanism in LiNi0.5Mn0.5O2 (2006) (0)
Computation of configurational entropy using Monte Carlo probabilities in cluster-variation method entropy expressions (1998) (0)
Growth and Characterization of LiCoO₂ Thin Films for Microbatteries (2005) (0)
First Principles Studies of Thermoelectric Figure of Merit of Si and SiGe Nanowires (2007) (0)
(Invited) Complex Phase Transitions in Layered Sodium Transition Metal Oxides (2020) (0)
Designing Multi-electron phosphate cathodes by mixing transition metals (2013) (0)
Salt effects on Li-ion exchange kinetics and activation energies – systematic in situ synchrotron diffraction studies (2021) (0)
Thermodynamics and kinetics of group-IV nanoparticles under pressure (2005) (0)
High-throughput computational identification of new lithium-ion battery cathode materials (2011) (0)
The Carbonophosphates: a New Family of Cathode Materials Identified Computationally (2012) (0)
Understanding Metal Propagation in Solid Electrolytes Due to Mixed Ionic–Electronic Conduction (2021) (0)
Structures and Electrocehmical Properties in Li(Ni0.5Mn0.5)O2: Theory and Experiment (2006) (0)
Iron and Manganese Pyrophosphates as Cathodes for Lithium-Ion Batteries. (2011) (0)
Determination of Amorphous Precursors and Their Effects on the Crystallinity of TiO$_{\mathrm{2}}$ Thin Films Deposited by Pulsed Laser Deposition (2017) (0)
New Layered Cathode Compounds with High Energy Density for Sodium Ion Batteries (2015) (0)
First principles calculated databases for the prediction of intermetallic structure (2003) (0)
High Energy Polyanion Cathode for K-Ion Batteries: KVPO4F (2020) (0)
A Computational Study of Tavorite-Structured Cathode Materials (2011) (0)
Is it possible to design safe, highvoltage cathodes? An investigation with high-throughput computing (2012) (0)
A Feasibility Study of Steelmaking by Molten Oxide Electrolysis (TRP9956) (2009) (0)
First Principles Study of the Li[subscript 10]gep[subscript 2]s[subscript 12] Lithium Super Ionic Conductor Material Accessed Terms of Use Detailed Terms (2013) (0)
(Invited) The Battery of the Future: Using Computational Modeling to Understand the Limits of Intercalation Systems Across a Wide Range of Chemistries (2012) (0)
Particle-Level Electrochemical Simulation of Phase-Separating Li Intercalation Cathode (2015) (0)
Combined Experimental and First Principles Study on Lithium Diffusivity in Spinel LiNi1/2Mn3/2O4 Compounds (2007) (0)
Invited) Predicting the Interfacial Reactions Between Cathodes and Liquid and Solid Electrolytes (2016) (0)
A High-Throughput Computational Search for New Transparent Conducting Oxides (2013) (0)
25pPSB-17 First-Principles Calculation of Stable Structures of Vicinal Au/Si(111) Surfaces (2006) (0)
Deep learning of experimental electrochemistry for battery cathodes across diverse compositions (2023) (0)
Accelerating materials discovery with ab initio methods through high-throughput and data mining (2013) (0)
Ab-Initio and Experimental Study on Structural Transitions and Thermal Disorder of LiNi0.5Mn0.5O2 (2006) (0)
Synthesis and Structural Characterization of a New Family of Intercalation Compounds: Carbonophosphates (2011) (0)
First-principles Modeling and Design of Solid-State Interfaces for the Protection and Use of Lithium Metal Anodes (2020) (0)
First-principles study of point defects in LaAlO 3 (0)
Elastic Tensor Data (2018) (0)
ediate sites on bulk di ff usion barriers : Mg intercalation in Mg 2 Mo 3 O 8 † (2016) (0)
First Principles Investigations of the Electrochemical Properties of Sodium-Ion Cathode Materials (2012) (0)
Carbonophosphates: A New Family of Cathode Materials for Li-Ion Batteries Identified Computationally. (2012) (0)
A computational study of Li intercalation in mixed-metal lithium-transition-metal oxides (1999) (0)
Where are nature’s missing ternary oxides? Combining machine learning with ab initio computations to accelerate new compoundsdiscovery (2009) (0)
Author Correction: Text-mined dataset of inorganic materials synthesis recipes (2019) (0)
Effect of composition and structure on the voltage of Li--intercalation compounds. (1997) (0)
A New Cathode Material for Potassium-Ion Batteries (2017) (0)
Phosphates as Cathodes for Lithium-ion Batteries: An Ab initio High-Throughput Computationalanalysis (2010) (0)
Operando X ‑ ray Di ﬀ raction Studies of the Mg-Ion Migration Mechanisms in Spinel Cathodes for Rechargeable Mg-Ion Batteries (2022) (0)
Extracting Structured Seed-Mediated Gold Nanorod Growth Procedures from Literature with GPT-3 (2023) (0)
Computational and experimental investigation of TmAgTe2 and XYZ(2) compounds, a new group of thermoelectric materials identified by first-principles high-throughput screening (2015) (0)
Surface and Bulk Kinetics of Lithium-Ions in Graphitic Anodes Using First Principles Calculations and Kinetic Monte Carlo (2010) (0)
Deciphering the Structure of the Magnesium Aluminum Chloride Electrolyte in Bulk and Near the Anode Electrode (2016) (0)
Title Induction time of a polymorphic transformation (2017) (0)
Evidence of Potential Issues with LiMnPO4 as a Lithium Rechargeable Battery Cathode from First Principles Calculations: Polaron Mobilities and Thermal Stability (2010) (0)
Insights into the electrochemical stability of ionic liquids from first principles calculations and molecular dynamics simulations (2014) (0)
High-Throughput Ab Initio Study of Binary Intermetallic Alloys (2004) (0)
Combining Reversible Oxygen Charge Transfer and Li-Excess to achieve High Capacity Cathodes (2016) (0)
Investigation of Rare-Earth Chalcogenide Spinel for Mg Solid State Conductors (2020) (0)
Metastable Intermediate in LixMnO₂ Layered to Spinel Phase Transition (2002) (0)
Synthesis and Electrochemical Properties of Monoclinic LiMnBO [ subscript 3 ] as a Li Intercalation (2011) (0)
Opportunities and challenges of text mining inmaterials research (2021) (0)
Solid-State Calcium-Ion Di ﬀ usion in Ca 1.5 Ba 0.5 Si 5 O 3 N 6 (2022) (0)
Thermodynamic Routes to Novel Stable and Metastable Nitride Semiconductors (2018) (0)
Correction (2019) (0)
Issues with High-throughput First Principles Exploration of Large Chemical Spaces (2012) (0)
Design and synthesis of the superionic conductor Na [ subscript 10 ] SnP (2016) (0)
Modeling cation ordering in A(B1/3′B2/3″)O3 perovskites (1998) (0)
Simulations of Charge-Discharge Processes in an Intercalation Compound at the Nanoscale (2012) (0)
Effect of Solid-Electrolyte Pellet Density on Failure of Solid-State Batteries (2022) (0)
(Invited) Electrochemical and Chemical Stability of Solid State Electrolytes and Coating Materials for Solid-State Batteries (2019) (0)
Selenides Based Sodium Superionic Conductors (2016) (0)
High-fraction brookite films from amorphous precursors (2017) (0)
Hidden structural and chemical order controls lithium transport in cation-disordered oxides for rechargeable batteries (2019) (0)
First-principles determination of charge and orbital interactions in Fe [ subscript 3 ] (2010) (0)
. States of Partial Order in YBa 2 Cu 3 0z (2013) (0)
FOR HIGH EFFICIENCY HETEROJUNCTION THIN FILM SOLAR CELLS (2009) (0)
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Amorphous Al-transition Metal Alloys as Anode Material for Lithium Ion Battery (2006) (0)
Vibrational thermodynamics: coupling of chemical order and size effects (2000) (0)
Online Interactive Platform for COVID-19 Literature Visual Analytics: Platform Development Study (Preprint) (2021) (0)
Topological Analysis of Lithium Migration Paths: Application to Solid Electrolytes (2012) (0)
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Design of Layered Potassium Transition Metal Oxide Cathodes for K-Ion Batteries (2019) (0)
Automatic construction, implementation and assessment of Pettifor maps (2003) (0)
First-principles determined charge and orbital interactions in Fe$_3$O$_4$ (2009) (0)
A First Principles Study of Hydrogen Storage in NaAlH4‐Related Complex Hydrides. (2005) (0)
The Dependence of the Ratio of LiFePO4 to FePO4 on the Particle Size in Chemically Delithiated LiFePO4 (2010) (0)
Zero-strain cathode materials for Li-ion batteries (2022) (0)
Mitigating oxygen loss to improve the cycling performance of high capacity cation-disordered cathode materials (2017) (0)
Materials Informatics: Using machine learning techniques with large amounts of ab-initio computed or experimental data (2008) (0)
Composition Dependence of Pressure-Induced Spin Transitions in the (Mg,Fe)SiO3 Perovskite and (Mg,Fe)O Rocksalt System (2006) (0)
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A Theory of Li Percolation in Rocksalts and Demonstration as Capacity Cathode Materials with Substantial Cation Disorder (2014) (0)
Dynamic Transformations of Layered Compounds at Full Delithiation Due to Surface Triggered Reactions (2016) (0)
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The Role of Electronic Properties in the Electrochemical Behavior of Intercalation Compounds From a First Principles Vantage Point (2009) (0)
Computationaland Simulation for Rechargeable (2002) (0)
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Finding Stable Solid Electrolyte-Cathode Interfaces for Li7La3Zr2O12 Garnet - a DFT Study (2015) (0)
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Title The Interaction between Cu and Fe in P 2-Type NaxTMO 2 Cathodes for Advanced Battery Performance Permalink (2018) (0)
Ground state searches in fcc intermetallics (1991) (0)
Enhanced Electrochemical Performance of Monoclinic LiMnBO 3 -Based Li Storage Material Via Partial Substitution (2014) (0)
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Simulating (de)Lithiation in LiFePO4 Single Particles Using First Principles Calculations and Kinetic Monte Carlo (2011) (0)
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Cation-Disordered Lithium Transition Metal Oxides for Rechargeable Lithium Batteries (2014) (0)
How to design low hole effective mass p-type transparent conducting oxides? A high-throughput computational analysis (2013) (0)
(Invited) From Layered Oxides to Disordered Rocksalt Cathodes: The Role of Electronic Structure, Cation Order, and Structure on the Performance of Dense Cathode Materials (2021) (0)
An Integrated Computational and Experimental Approach Toward the Design of Materials for Fuel Cell Systems (2012) (0)
Batteries Annual Progress Report (FY2019) (2020) (0)
Conversion Reaction Cathodes By First Principles Methods (2008) (0)
Materials for Electrochemical Energy Conversion and Storage, Ceramic Transactions (2000) (0)
Ab Initio Study on Na Ordering and its Relation to the Electronic/Magnetic Properties of P2-NaCoO2 Thermoelectrics (2006) (0)
A Layered Sodium Titanate as Promising Anode Material for Sodium Ion Batteries (2014) (0)
Text-mined dataset of inorganic materials synthesis recipes (2019) (0)
Finding low hole effective mass p-type Transparent Conducting Oxides through high-throughput computing (2013) (0)
Identification of Low Hole Effective Mass Novel p-type Transparent Conducting Oxides by High-Throughput Computing (2013) (0)
Designing Materials for our Energy Future (2008) (0)
Improving Fluorophosphates Na3V2(PO4)2F3 As Na-Ion Cathodes Beyond the 2 Sodium Limit (2017) (0)
Optimizing Li‐Excess Cation‐Disordered Rocksalt Cathode Design Through Partial Li Deficiency (2022) (0)
Synthesis and Electrochemical Performance of a Lithium-Transition Metal-Fluoride as a New Cathode Material for Lithium-Ion Batteries (2012) (0)
Surfaces of Electrode Material in Equilibrium with Water from First Principles (2010) (0)
An (cid:96) 0 (cid:96) 2 -norm regularized regression model for construction of robust cluster expansion in multicomponent systems (2022) (0)
Configuration Dependence of the Vibrational Free Energy in Substitutional Alloys and Its Effects on Phase Stability (1995) (0)
Design of Stoichiometric Layered Potassium Transition Metal Oxide for K-Ion Batteries (2018) (0)
Volume effects in band gap predictions for solids (2011) (0)
First Principles Study on Ta 3 N 5 : Ti 3 O 3 N 2 Solid Solution As a Water-Splitting Photocatalyst (2013) (0)
Possible reasons for low open circuit voltage in pyrite (FeS$_2$) (2014) (0)
Designing Multielectron Lithium‐Ion Phosphate Cathodes by Mixing Transition Metals. (2013) (0)
Nanoengineered Materials : From Polymer Composites to Structured Adsorbents ( NSF Nanoscale Modeling and Simulation Grant 0085480 ) (2001) (0)
Solid-State NMR and Electrochemical Study of Sodium Iron Carbonophosphates as Cathode Materials for Sodium Ion Batteries (2011) (0)
Understanding Cation-Disordered Cathode Materials Based on Percolation Theory and Ligand Field Theory (2016) (0)
Resolving Li-F Locking Effect in Disordered Rocksalt Cathodes with Mg-Doping (2020) (0)
Thermodynamics of Spinel-like Cation Partial Ordering in Ultrahigh Power and Energy Density Li-Ion Batteries for Fast-Charging Electric Vehicles (2020) (0)
Investigation on the (de)Lithiation Mechanism of Li2MoO3 (2012) (0)
Materials by design (2012) (0)
A Continuum-Level Prediction of the Mosaic Effect in LiFePO4 Cathodes (2009) (0)
Electrolyte polymere, composes d'insertion et electrodes pour batteries (1997) (0)
Synthesis and characterization of LiAl Co O and LiAl Ni (1999) (0)
Synthesis and Electrochemical Properties of Layered Li 0 (0)
A 78 Layered-to-Spinel Phase Transition in Li x MnO 2 (2001) (0)
First-principles evaluation of multi-valent cation insertion into orthorhombic V[subscript 2]O[subscript 5] (2015) (0)
Hybrid Density Functional Calculations of Lithium Intercalation Potentials of Transition Metal Compounds (2010) (0)
A Cluster Expansion Study of OH Adlayer on Pt(111) (2007) (0)
Synthesis and Electrochemical Properties of Monoclinic LiMnBO[subscript 3] as a Li Intercalation Material (2011) (0)
The Electronic Structure of Disordered Alloys with or without Surface (1991) (0)
Supporting Information Characterization of Mechanical Degradation in All-Solid-State Battery Cathode (2020) (0)
(Invited) Novel Approaches for the Study of Disordered Rocksalt Oxyfluoride Intercalation Cathodes (2021) (0)
Ultrahigh power and energy density in partially ordered lithium-ion cathode materials (2020) (0)
Electrochemical Performance of LiMnPO[subscript 4] Synthesized with Off-Stoichiometry (2010) (0)
(Invited) How Does Intercalation Ion Species Determine the Electrochemical Properties of Cathode Materials for Rechargeable Batteries? (2020) (0)
Synthesis, electrochemistry and First Principles Calculation studies of layered Li-Ni-Ti-O compounds (2004) (0)
Phase Transformations in Layered O and P Type Metal Oxide Na-Ion Battery Cathodes (2016) (0)
High-throughput ab initio computations for materials discovery and the Materials project Database (2012) (0)
The Capacity Loss Mechanism in the LiFePO4/Fe2P Cathode System (2006) (0)
6Li MAS NMR study of lithium layered oxides containing Ni2+ ions: Experiments and DFT calculations (2003) (0)
First Principles prediction of Staging and Ordering in LiCoO2 (1998) (0)
Morphology and Equilibrium Shape of LiCoO2 - A First Principles Study (2009) (0)
Romain Fleury Acoustic Circulator Sound Isolation and Giant Linear Nonreciprocity in a Compact (2014) (0)
A Comparative Study of O3 and P2 Phases in Some Oxides for Na Batteries (2014) (0)
Keyword and author index (1994) (0)
Understanding crystallization pathways leading to manganese oxide polymorph formation (2018) (0)
From 1-D to 3-D Li Intercalation: Channel-to-Channel Li Migration Facilitated By Antisite Disorder (2016) (0)
First-Principles Analysis of Materials for Hydrogen Storage (2006) (0)
Relative Thermal Stabilities of Olivine Cathodes Investigated Using First Principles Phase Diagrams (2010) (0)
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(Invited) Drx and Drx+ As Earth-Abundant Inexpensive Cathodes (2022) (0)
Highthroughput computational search for high mobility transparent conducting oxides (2015) (0)
Ab-initio Computation of the Pd-V Phase Diagram (1994) (0)
Neutron Scattering Studies of Magnetic Structure and Excitations in Na$_{5/8}$MnO$_2$ (2015) (0)
(Invited) Novel Approaches for the Study of Local Processes in Rocksalt Oxyfluoride Cathodes (2020) (0)
The cluster decomposition of the configurational energy of multicomponent alloys (2023) (0)
Progress in Disordered Rocksalt Cathode Materials (2018) (0)
Identificationof cathode materials for lithium batteriesguidedby first-principlescalculations (1998) (0)
Investigation of Alkali‐Ion (Li, Na, and K) Intercalation in K x VPO 4 F (x ∼ 0) Cathode (2019) (0)
High-throughput ab initio computations for accelerated new materials discovery, Electronicstructure challenges in materials modeling for energy applications (2010) (0)
What chemistries will bring low hole effective mass transparent conducting oxides? A high-throughput computational analysis. (2014) (0)
High-Throughput Computational Search for new Li-ion Battery Cathode Materials (2009) (0)
(Invited) Morphological and Chemical Stability Issues at Interfaces in Solid State Batteries (2020) (0)
Design Strategies for Multivalent Energy Dense Cathode Materials (2016) (0)
Carbonophosphate and Related Compounds (2011) (0)
Title PyDII : A python framework for computing equilibrium intrinsic point defect concentrations and extrinsic solute site preferences in intermetallic compounds Permalink (2015) (0)
Title Role of Point Defects in Spinel Mg Chalcogenide Conductors Permalink (2017) (0)
Some Observations on the Effect of Nanoscale on the Properties of Li Battery Electrodes (2008) (0)
Ab initio calculation of the Li{sub x}CoO{sub 2} phase diagram (1998) (0)
The prediction of crystal structure by merging knowledge methods with first principles quantum mechanics (2007) (0)
Lattice Models and Cluster Expansions for the Prediction of Oxide Phase Diagrams and Defect Arrangements (1996) (0)
Phase Transformations in Hexagonal-Close-Packed Alloys: Analysis with the Cluster Variation Method (1992) (0)
First Principles Prediction of Structure, Structure Selectivity, and Thermodynamic Stability under Realistic Conditions (2018) (0)
Phase transformation kinetics and morphology in LiFePO4 (2013) (0)
Lithium sulfur nitrogen compound for anode barrier coating or solid electrolyte (2016) (0)
Effect of Particle Size on Hydrogen Release from Sodium Alanate (2010) (0)
Introduction to Computation (2002) (0)
Lithium Intercalation Dynamics in Phase Separating Particles (2010) (0)
Vacancy Ordering in Layered Metal Oxide Na-Ion Battery Cathodes (2015) (0)
Merging Quadratic Programming with Kernel Smoothing for Automated Cluster Expansions of (2008) (0)
First Principles Investigations of Complex Hydrides AMH4 and A3MH6 (A: Li, Na, K, M: B, Al, Ga) as Hydrogen Storage Systems. (2004) (0)
Combined Theory and Experiment for High Energy Density Fluoride and Oxy-Fluoride Cathode Materials (2010) (0)
OF MIGRATION ENTHALPIES AND ELECTRONIC STRUCTURE (2002) (0)
Highthroughput computational search for high mobility p and n-type transparent oxides (2015) (0)
Alternate Synthesis Method for High‐Performance Manganese Rich Cation Disordered Rocksalt Cathodes (2022) (0)
Theoretical modification of $WO_3$ for water splitting (2011) (0)
Synthesis and Electrochemical Properties of LiMnBO3 as a Potential Cathode Material for Li-Ion Batteries (2010) (0)
Phase equilibria and defect interactions in the cubic Gd{sub x}Zr{sub 1-x}O{sub 2-x/2} system with empirical potentials (1997) (0)
Electrochemical Properties of Li 3 Fe 0 . 2 Mn 0 . 8 CO 3 PO 4 as a Li-Ion Battery Cathode Citation (2013) (0)
nvestigation of the Effect of Functional Group Substitutions on the Gas-Phase lectron Affinities and Ionization Energies of Room-Temperature Ionic Liquids ons using Density Functional Theory (2010) (0)
Looking for multiferroics through oxygen deficiency in SrTi$_{1-x}$(Fe$_{x}$,Co$_{x}$)O$_{3-\delta}$ (2015) (0)
Quantitative Decoupling of Oxygen‐Redox and Manganese‐Redox Voltage Hysteresis in a Cation‐Disordered Rock Salt Cathode (2023) (0)
Infusing "experience" into first principle methods: The prediction of crystal structure (2006) (0)
(Keynote) Chemical and Mechanical Stability Issues at Electrolyte/Electrode Interfaces in Solid State Batteries (2020) (0)
Active same electrode material and methods for preparing (2003) (0)
High-Entropy-Type Cation-Disordered Rocksalt Cathodes for Li-Ion Batteries with Enhanced Capacity and Rate Capability (2020) (0)
Identification and design of low hole effective mass p-type transparent conducting oxides through high-throughput computing (2014) (0)
A New Approach to Predict the Structure of Alloys (2003) (0)
Accelerating materials design with first principles calculations and machine learning (2008) (0)
Density functional modeling for a perovskite SrTi$_{1-x}$Co$_{x}$O$_3$ system: Beyond GGA+U functional (2012) (0)
Structural and Na-ion conduction characteristics of Na3PS: x (2017) (0)
Computation { Progress Towards Technological Impact Chairs (2000) (0)
SI2-SSI Collaborative Research: A Computational Materials Data and Design Environment (2018) (0)
First-principles determination of charge and orbital interactions in Fe[subscript 3]O[subscript]4 (2010) (0)
Lawrence Berkeley National Laboratory Recent Work Title Map of the inorganic ternary metal nitrides (2019) (0)
First principles computations to predict and understand H storage in metals and complex hydrides (2004) (0)
Ground state diagrams for ternary FCC alloys (1994) (0)
Understanding the Difference in Intercalation Behavior between Layered Na- and Li-Transition Metal Oxides (2012) (0)
Understanding the Synthesis - Structure - Electrochemical Properties Relations of Layered O3-LiNi0.5Mn0.5O2 (2007) (0)
Na-Ion Versus Li-Ion Battery Chemistries: Insights from First Principles Calculations (2011) (0)
A statistical learning approach to crystal structure prediction (2008) (0)
Impact of the Energy Landscape on the Ionic Transport of Disordered Rocksalt Cathodes (2023) (0)
THERMODYNAMICS OF OXYGEN ORDERING IN YBa 2 Cu 3 O z (1988) (0)
O3-type Na(Mn[subscript 0.25]Fe[subscript 0.25]Co[subscript 0.25]Ni[subscript 0.25])O[subscript 2]: A quaternary layered cathode compound for rechargeable Citation (2014) (0)
High-throughput ab initio computations for accelerated new materials discovery and its application to lithium-ion batteries, (2010) (0)
Computational Investigation and Design of Solid Lithium-Ion Electrolytes Based On the Li10GeP2S12 Superionic Conductor (2013) (0)
O3-type Na(Mn[subscript 0.25]Fe[subscript 0.25]Co[subscript 0.25]Ni[subscript 0.25])O[subscript 2]: A quaternary layered cathode compound for rechargeable Na ion batteries (2014) (0)
First-Principles Study of Point Defects in LaAlO₃ (2007) (0)
Weak Correlation between the Polyanion Environment and Ionic Conductivity in Amorphous Li–P–S Superionic Conductors (2023) (0)
Investigation on Thin Film Lithium Microbatteries (2004) (0)
A High-Throughput Computational Search for new Lithium-Ion Battery Cathode Materials (2010) (0)
First-Principles Ternary Phase Equilibria (1993) (0)
Configurational Electronic Entropy and the Phase Diagram of Mixed-Valence Oxides: The Cases of Li$_x$FePO$_4$ and Fe$_3$O_4$ (2008) (0)
Hybrid Density Functional Calculations of Redox Potentials of Transition Metal Compounds (2010) (0)
Title Electronic-Structure Origin of Cation Disorder in Transition-Metal Oxides Permalink (2017) (0)
Structural Evolution and Electrochemical Properties of O3-Type Layered Oxide with a Quaternary Transition Metal Composition (2018) (0)
(Invited) A Route to High Energy Density Co-free Cathode Materials (2018) (0)
by Cr Substitution 2 Improved Capacity Retention for LiVO service (2012) (0)
PNAS Plus Significance Statements (2018) (0)
“Na Redistribution” Induced By K Intercalation during Na/K Ion Exchange in a Layered Oxide Cathode (2021) (0)
Design of electrode materials for Li rechargeable batteries by integrating ab initio calculations with experiments (2009) (0)
The Kinetics of Li Incorporation in LiFePO4 (2010) (0)
Microelectronically Fabricated LiCoO 2 / SiO 2 / Polysilicon Power Cells (2005) (0)
First principles thermodynamics studies on the surface structures of Pt-alloy catalyst as a function of the surface segregation, co-adsorption and particle size (2006) (0)
Title Understanding the Effect of Cation Disorder on the Voltage Profile of Lithium Transition-Metal Oxides Permalink (2016) (0)
Autonomous decision making for solid-state synthesis of inorganic materials (2023) (0)
An efficient method to use \textit{ab-initio} calculations to study substitutional order in nanoparticles (2009) (0)
Contents list. (2017) (0)
Materials for energy storage, generation and transport : symposium held April 2-4, 2002, San Francisco, California, U.S.A. (2002) (0)
3.320 Atomistic Computer Modeling of Materials, Spring 2003 (2003) (0)
A Novel Carbophosphate Compound as Cathode Material for Lithium-Ion Batteries (2010) (0)
High magnesium mobility in ternary spinel chalcogenides (2017) (0)
Dynamics and Thermodynamics of a system with multiple length scales (2002) (0)
Understanding Metal Deposition in Solid Electrolytes Due to Mixed Ionic-Electronic Conduction (2020) (0)
Phosphates as Lithium-Ion Battery Cathodes: An Evaluation Based on High-Throughput Ab Initio (2011) (0)
O [ subscript 2 ] : A quaternary layered cathode compound for rechargeable (2014) (0)
Thermodynamics of Spin Transitions in the Lower Mantle (2005) (0)
Identification and design of novel p-type Transparent Conducting Oxides through high-throughput computing (2013) (0)
Design and synthesis of the superionic conductor Na[subscript 10]SnP[subscript 2]S[subscript 12] (2016) (0)
Combining knowledge methods and first principles methods for the prediction of crystal structure (2008) (0)
LiNi0.5Mn0.5O2 with High Power and High Capacity for Li Rechargeable Batteries (2006) (0)
Solid State Battery 2 (2016) (0)
An ab initio Study of Lithium Diffusion in Titanium Disulfide Nanotubes. (2008) (0)
Electrochemical Lithium Insertion of Iron Oxide Spinel Thin Films: Changes in Structure and Magnetic Properties (2006) (0)
Adaptively driven X-ray diffraction guided by machine learning for autonomous phase identification (2023) (0)
Carbonophosphates: A New Family of Cathode Materials for Li-Ion Battery Discovered by High-Throughput Ab Initio Computing (2010) (0)
Ab Initio Study of Thermodynamics of Fe and Spin Transitions in the Lower Mantle (2006) (0)
Electronic Structure of Substitutionally Disordered Alloys: Direct Configurational Averaging (1992) (0)
investigation of the stability of electrolyte/electrode interfaces in all-solid-state batteries (2019) (0)
Efficient band gap estimation for solids from DFT (2010) (0)
MAELAS 2.0: A new version of a computer program for the calculation of magneto-elastic properties (2021) (0)
Lithium Batteries: Computational Design and Preparation of Cation‐Disordered Oxides for High‐Energy‐Density Li‐Ion Batteries (Adv. Energy Mater. 15/2016) (2016) (0)
Electron-correlation induced phase separation in Li$_x$FePO$_4$ (2006) (0)
First Principles Modeling for Research and Design of New Materials (2003) (0)
ThePrediction of Crystal Structure with Knowledge Methods as a Crucial Ingredient towards Computational Materials Design (2008) (0)
Statics and Kinetric of Oxygen Ordering in the Oxide Superconductor YBa{sub 2}Cu{sub 3}O{sub z} (1992) (0)
First-Principles Screening and Evaluation of Sulfide Compounds for Multivalent Battery Cathode Applications (2016) (0)
Phase Diagram and Li Diffusion in Graphitic Carbon (2008) (0)
High-Throughput Screening of Perovskite Alloys for Piezoelectric Performance and Formability (2014) (0)
Synthesis and Electrochemical Characterization of Carbonophosphates; A New Family of Intercalation Compounds Discovered by Ab Initio Computing (2012) (0)
(Invited) The Complex Mechanisms That Create High Li-Ion Mobility in Oxides and Sulfides (2022) (0)
Interparticle Phase-Separation Dynamics in Dense Agglomerates of Lithium Iron Phosphate Nanoparticles (2013) (0)
Mapping Correlations in Li-Ion Battery Cathode Properties: Results from Thousands of Density Functional Theory Calculations (2010) (0)
Ordering in Na-ion Intercalation Materials Studied by TEM and DFT Computations (2013) (0)
Local ordering and structural instabilities in (Na,Bi)TiO$_3$ perovskites (2009) (0)

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