Shyue Ping Ong

Q: What Schools Are Affiliated With Shyue Ping Ong

Shyue Ping Ong is affiliated with the following schools: Binghamton University, University of California, San Diego, Massachusetts Institute of Technology

Shyue Ping Ong's AcademicInfluence.com Rankings

Shyue Ping Ong

Engineering

#5384

World Rank

#6639

Historical Rank

Materials Science

#291

World Rank

#294

Historical Rank

engineering Degrees

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Engineering

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Shyue Ping Ong'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)
Python Materials Genomics (pymatgen): A robust, open-source python library for materials analysis (2012) (2004)
Voltage, stability and diffusion barrier differences between sodium-ion and lithium-ion intercalation materials (2011) (1154)
Design principles for solid-state lithium superionic conductors. (2015) (865)
A high-throughput infrastructure for density functional theory calculations (2011) (712)
Formation enthalpies by mixing GGA and GGA + U calculations (2011) (643)
Li−Fe−P−O2 Phase Diagram from First Principles Calculations (2008) (546)
First Principles Study of the Li10GeP2S12 Lithium Super Ionic Conductor Material (2012) (515)
Graph Networks as a Universal Machine Learning Framework for Molecules and Crystals (2018) (469)
Surface energies of elemental crystals (2016) (458)
The thermodynamic scale of inorganic crystalline metastability (2016) (453)
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)
FireWorks: a dynamic workflow system designed for high‐throughput applications (2015) (365)
Phosphates as Lithium-Ion Battery Cathodes: An Evaluation Based on High-Throughput ab Initio Calculations (2011) (350)
A Performance and Cost Assessment of Machine Learning Interatomic Potentials. (2019) (321)
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)
Hybrid density functional calculations of redox potentials and formation energies of transition metal compounds (2010) (259)
Accelerating Electrolyte Discovery for Energy Storage with High-Throughput Screening. (2015) (232)
A Critical Review of Machine Learning of Energy Materials (2020) (218)
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)
Novel mixed polyanions lithium-ion battery cathode materials predicted by high-throughput ab initio computations (2011) (205)
Elastic Properties of Alkali Superionic Conductor Electrolytes from First Principles Calculations (2016) (202)
Atomate: A high-level interface to generate, execute, and analyze computational materials science workflows (2017) (196)
A disordered rock salt anode for fast-charging lithium-ion batteries (2020) (187)
Design and synthesis of the superionic conductor Na10SnP2S12 (2016) (187)
First-principles study of the oxygen evolution reaction of lithium peroxide in the lithium-air battery (2011) (177)
A Facile Mechanism for Recharging Li2O2 in Li–O2 Batteries (2013) (167)
Deep neural networks for accurate predictions of crystal stability (2017) (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)
Room-Temperature All-solid-state Rechargeable Sodium-ion Batteries with a Cl-doped Na3PS4 Superionic Conductor (2016) (158)
Data-Driven First-Principles Methods for the Study and Design of Alkali Superionic Conductors (2017) (156)
New opportunities for materials informatics: Resources and data mining techniques for uncovering hidden relationships (2016) (155)
From the computer to the laboratory: materials discovery and design using first-principles calculations (2012) (154)
Role of Na+ Interstitials and Dopants in Enhancing the Na+ Conductivity of the Cubic Na3PS4 Superionic Conductor (2015) (152)
Nanoscale stabilization of sodium oxides: implications for Na-O2 batteries. (2014) (150)
A comparison of destabilization mechanisms of the layered Na(x)MO2 and Li(x)MO2 compounds upon alkali de-intercalation. (2012) (148)
Insights into the Performance Limits of the Li7P3S11 Superionic Conductor: A Combined First-Principles and Experimental Study. (2016) (145)
Low hole polaron migration barrier in lithium peroxide (2012) (144)
Recharging lithium battery research with first-principles methods (2011) (143)
2DMatPedia, an open computational database of two-dimensional materials from top-down and bottom-up approaches (2019) (139)
The Electrolyte Genome project: A big data approach in battery materials discovery (2015) (135)
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)
Probing Solid–Solid Interfacial Reactions in All-Solid-State Sodium-Ion Batteries with First-Principles Calculations (2018) (115)
Rational Composition Optimization of the Lithium-Rich Li3OCl1–xBrx Anti-Perovskite Superionic Conductors (2015) (107)
Divalent-doped Na 3 Zr 2 Si 2 PO 12 natrium superionic conductor: Improving the ionic conductivity via simultaneously optimizing the phase and chemistry of the primary and secondary phases (2017) (96)
Rechargeable Alkali-Ion Battery Materials: Theory and Computation. (2020) (95)
Mining Unexplored Chemistries for Phosphors for High-Color-Quality White-Light-Emitting Diodes (2018) (84)
Accurate Force Field for Molybdenum by Machine Learning Large Materials Data (2017) (83)
Complex strengthening mechanisms in the NbMoTaW multi-principal element alloy (2019) (79)
Understanding the Electrochemical Mechanisms Induced by Gradient Mg2+ Distribution of Na-Rich Na3+xV2–xMgx(PO4)3/C for Sodium Ion Batteries (2018) (79)
Direct Observation of Halide Migration and its Effect on the Photoluminescence of Methylammonium Lead Bromide Perovskite Single Crystals (2017) (78)
Li3Y(PS4)2 and Li5PS4Cl2: New Lithium Superionic Conductors Predicted from Silver Thiophosphates using Efficiently Tiered Ab Initio Molecular Dynamics Simulations (2017) (77)
Automated generation and ensemble-learned matching of X-ray absorption spectra (2017) (76)
Recent advances and applications of deep learning methods in materials science (2021) (75)
Revealing Nanoscale Solid-Solid Interfacial Phenomena for Long-Life and High-Energy All-Solid-State Batteries. (2019) (75)
High-throughput computational X-ray absorption spectroscopy (2018) (74)
Thermal Stability and Reactivity of Cathode Materials for Li-Ion Batteries. (2016) (71)
Designing Multielectron Lithium-Ion Phosphate Cathodes by Mixing Transition Metals (2013) (70)
Grain boundary properties of elemental metals (2019) (70)
Computational studies of solid-state alkali conduction in rechargeable alkali-ion batteries (2016) (70)
Atomistic simulations of dislocation mobility in refractory high-entropy alloys and the effect of chemical short-range order (2021) (69)
Learning properties of ordered and disordered materials from multi-fidelity data (2021) (68)
Electronic Structure Descriptor for the Discovery of Narrow-Band Red-Emitting Phosphors (2016) (68)
New Insights into the Interphase between the Na Metal Anode and Sulfide Solid-State Electrolytes: A Joint Experimental and Computational Study. (2018) (64)
Understanding the Electrochemical Properties of Naphthalene Diimide: Implication for Stable and High-Rate Lithium-Ion Battery Electrodes (2018) (64)
Data-Driven Discovery of Full-Visible-Spectrum Phosphor (2019) (63)
Engineering of K3YSi2O7 To Tune Photoluminescence with Selected Activators and Site Occupancy (2019) (61)
Thermodynamics, Kinetics and Structural Evolution of ε-LiVOPO4 over Multiple Lithium Intercalation (2016) (59)
Vacancy Ordering in O3-Type Layered Metal Oxide Sodium-Ion Battery Cathodes (2015) (59)
Anisotropic work function of elemental crystals (2019) (59)
Ultrafast ion transport at a cathode–electrolyte interface and its strong dependence on salt solvation (2020) (57)
An electrostatic spectral neighbor analysis potential for lithium nitride (2019) (56)
Enabling Thin and Flexible Solid-State Composite Electrolytes by the Scalable Solution Process (2019) (55)
Accelerating materials science with high-throughput computations and machine learning (2019) (54)
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)
A stable cathode-solid electrolyte composite for high-voltage, long-cycle-life solid-state sodium-ion batteries (2021) (51)
Computational study of metallic dopant segregation and embrittlement at molybdenum grain boundaries (2016) (50)
A long-lasting dual-function electrolyte additive for stable lithium metal batteries (2020) (49)
Quantum-accurate spectral neighbor analysis potential models for Ni-Mo binary alloys and fcc metals (2018) (48)
Research data supporting "Large scale computational screening and experimental discovery of novel materials for high temperature CO2 capture" (2016) (44)
First-principles study of iron oxyfluorides and lithiation of FeOF (2013) (44)
Predictive modeling and design rules for solid electrolytes (2018) (43)
First-Order Interfacial Transformations with a Critical Point: Breaking the Symmetry at a Symmetric Tilt Grain Boundary. (2018) (43)
Tunable Lithium-Ion Transport in Mixed-Halide Argyrodites Li6–xPS5–xClBrx: An Unusual Compositional Space (2021) (43)
Water Contributes to Higher Energy Density and Cycling Stability of Prussian Blue Analogue Cathodes for Aqueous Sodium-Ion Batteries (2019) (41)
Design Principles for Solid‐State Lithium Superionic Conductors (2015) (40)
Elucidating Structure–Composition–Property Relationships of the β-SiAlON:Eu2+ Phosphor (2016) (39)
Interfacial Effects in ε-LixVOPO4 and Evolution of the Electronic Structure (2015) (37)
Predicting Thermal Quenching in Inorganic Phosphors (2020) (36)
Comparison of the polymorphs of VOPO4 as multi-electron cathodes for rechargeable alkali-ion batteries (2017) (35)
Molybdenum Substituted Vanadyl Phosphate ε-VOPO4 with Enhanced Two-Electron Transfer Reversibility and Kinetics for Lithium-Ion Batteries (2016) (34)
Li-Fe-PO 2 Phase Diagram from First Principles Calculations (2008) (33)
Studies of Functional Defects for Fast Na‐Ion Conduction in Na3−yPS4−xClx with a Combined Experimental and Computational Approach (2019) (33)
KVOPO4: A New High Capacity Multielectron Na‐Ion Battery Cathode (2018) (33)
Random Forest Models for Accurate Identification of Coordination Environments from X-Ray Absorption Near-Edge Structure (2019) (33)
Elucidating the Limit of Li Insertion into the Spinel Li4Ti5O12 (2019) (32)
A framework for quantifying uncertainty in DFT energy corrections (2021) (32)
Relating voltage and thermal safety in Li-ion battery cathodes: a high-throughput computational study. (2015) (32)
Experimental and Computational Evaluation of a Sodium-Rich Anti-Perovskite for Solid State Electrolytes (2016) (32)
Accelerating materials discovery with Bayesian optimization and graph deep learning (2021) (30)
Design and synthesis of the superionic conductor Na 10 SnP 2 S 12 (2016) (29)
The Materials Project: Accelerating Materials Design Through Theory-Driven Data and Tools (2020) (25)
First-principles insights on the magnetism of cubic SrTi1−xCoxO3−δ (2012) (23)
A universal graph deep learning interatomic potential for the periodic table (2022) (23)
An integrated first principles and experimental investigation of the relationship between structural rigidity and quantum efficiency in phosphors for solid state lighting (2016) (23)
A Facile Mechanism for Recharging Li 2 O 2 in Li − O 2 Batteries (2013) (22)
Effects of Transition-Metal Mixing on Na Ordering and Kinetics in Layered P 2 Oxides (2017) (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)
Harnessing the Materials Project for machine-learning and accelerated discovery (2018) (22)
AtomSets as a hierarchical transfer learning framework for small and large materials datasets (2021) (21)
Bridging the gap between simulated and experimental ionic conductivities in lithium superionic conductors (2021) (21)
Electrochemically induced amorphous-to-rock-salt phase transformation in niobium oxide electrode for Li-ion batteries (2022) (21)
Aqueous Stability of Alkali Superionic Conductors from First-Principles Calculations (2016) (20)
Uniform second Li ion intercalation in solid state ϵ-LiVOPO4 (2016) (19)
Color tunable single-phase Eu2+and Ce3+co-activated Sr2LiAlO4phosphors (2019) (19)
Data Descriptor: Surface energies of elemental crystals (2016) (18)
Cation-Size Mismatch as a Design Principle for Enhancing the Efficiency of Garnet Phosphors (2020) (18)
Vanadyl Phosphates AxVOPO4 (A = Li, Na, K) as Multielectron Cathodes for Alkali‐Ion Batteries (2020) (17)
Rational synthesis and electrochemical performance of LiVOPO4 polymorphs (2019) (16)
ChemInform Abstract: Insights into Diffusion Mechanisms in P2 Layered Oxide Materials by First-Principles Calculations. (2014) (15)
Magnetism and Faraday Rotation in Oxygen-Deficient Polycrystalline and Single-Crystal Iron-Substituted Strontium Titanate (2017) (15)
Design Principles for Aqueous Na-Ion Battery Cathodes (2020) (15)
Role of Zr in strengthening MoSi2 from density functional theory calculations (2018) (14)
The Promise and Challenges of Quantum Computing for Energy Storage (2018) (13)
Efficient near-infrared phosphors discovered by parametrizing the Eu(II) 5d-to-4f energy gap (2022) (13)
Structural Changes in a High-Energy Density VO2F Cathode upon Heating and Li Cycling (2018) (12)
Chlorine-Doped Perovskite Oxide: A Platinum-Free Cathode for Dye-Sensitized Solar Cells. (2019) (12)
Superionic Conductor : A First Principles Investigation (2013) (11)
Composition Optimization of the Lithium-Rich Li 3 OCl 1- X Br x Anti-Perovskite Superionic Conductors (2015) (11)
Li 3 Y ( PS 4 ) 2 and Li 5 PS 4 Cl 2 : New Lithium Superionic Conductors Predicted from Silver Thiophosphates using E ffi ciently Tiered Ab Initio Molecular Dynamics Simulations (2017) (10)
Multiprincipal Component P2-Na0.6(Ti0.2Mn0.2Co0.2Ni0.2Ru0.2)O2 as a High-Rate Cathode for Sodium-Ion Batteries (2020) (10)
All‐Electric Nonassociative Learning in Nickel Oxide (2022) (10)
Jahn–Teller distortion-driven robust blue-light-emitting perovskite nanoplatelets (2020) (10)
Community Accessible Datastore of High-Throughput Calculations: Experiences from the Materials Project (2012) (9)
Database of ab initio L-edge X-ray absorption near edge structure (2021) (8)
Quantum materials for energy-efficient neuromorphic computing: Opportunities and challenges (2022) (7)
Design Principles for Cation‐Mixed Sodium Solid Electrolytes (2021) (6)
Ab Initio Molecular Dynamics Studies of Fast Ion Conductors (2018) (6)
Inherent stochasticity during insulator–metal transition in VO2 (2021) (6)
Author Correction: Automated generation and ensemble-learned matching of X-ray absorption spectra (2018) (5)
Emergence of near-boundary segregation zones in face-centered cubic multiprincipal element alloys (2021) (5)
Correlated Octahedral Rotation and Organic Cation Reorientation Assist Halide Ion Migration in Lead Halide Perovskites (2021) (5)
MxLa1–xSiO2–yNz (M = Ca/Sr/Ba): Elucidating and Tuning the Structure and Eu2+ Local Environments to Develop Full-Visible Spectrum Phosphors (2022) (5)
A Universal Machine Learning Model for Elemental Grain Boundary Energies (2022) (5)
The Breakdown of Mott Physics at VO$_2$ Surfaces. (2020) (5)
Multi-scale Investigation of Chemical Short-Range Order and Dislocation Glide in the MoNbTi and TaNbTi Refractory Multi-Principal Element Alloys (2022) (4)
Thermal Stabilities of Delithiated Olivine MPO[subscript 4] (M=Fe,Mn) Cathodes investigated using First Principles Calculations (2010) (4)
Data Descriptor: High-throughput computational X-ray absorption spectroscopy (2018) (4)
Atomic-scale origin of the low grain-boundary resistance in perovskite solid electrolyte Li0.375Sr0.4375Ta0.75Zr0.25O3 (2022) (3)
Predicting the volumes of crystals (2017) (3)
A flexible and scalable scheme for mixing computed formation energies from different levels of theory (2022) (3)
Oxygen-vacancy tuning of magnetism in SrTi0.75Fe0.125Co0.125O3−δ perovskite (2019) (3)
Role of Critical Oxygen Concentration in the β-Li3PS4–xOx Solid Electrolyte (2022) (3)
Correction to Insights into the Performance Limits of the Li7P3S11 Superionic Conductor: A Combined First-Principles and Experimental Study. (2018) (3)
First Principles Study of the Li[subscript 10]GeP[subscript 2]S[subscript 12] Lithium Super Ionic Conductor Material (2011) (3)
Battery Electrodes, Electrolytes, and Their Interfaces (2018) (3)
Unravelling Complex Strengthening Mechanisms in the NbMoTaW Multi-Principal Element Alloy with Machine Learning Potentials (2019) (2)
An optoelectronic heterostructure for neuromorphic computing: CdS/V3O5 (2022) (2)
Exploring Frontiers in Research and Teaching: NanoEngineering and Chemical Engineering at UC San Diego. (2020) (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)
Intercalation Chemistry of the Disordered Rocksalt Li3V2O5 Anode from Cluster Expansions and Machine Learning Interatomic Potentials (2022) (2)
Perovskite Photoluminescence: Direct Observation of Halide Migration and its Effect on the Photoluminescence of Methylammonium Lead Bromide Perovskite Single Crystals (Adv. Mater. 43/2017) (2017) (2)
Proton distribution visualization in perovskite nickelate devices utilizing nanofocused x rays (2021) (2)
KVOPO 4 : A New High Capacity Multielectron NaIon Battery Cathode (2018) (2)
Local Environment Rigidity and the Evolution of Optical Properties in the Green-Emitting Phosphor Ba1-xSrxScO2F:Eu2+ (2022) (2)
Oxygen-vacancy tuning of magnetism in SrTi (2019) (2)
Metal-insulator transition in V2O3 with intrinsic defects (2021) (2)
Multi-fidelity Graph Networks for Machine Learning the Experimental Properties of Ordered and Disordered Materials (2020) (1)
First-principles insights on the magnetism of cubic SrTi 1 2 x Co x O 3 2 d (2012) (1)
2DMatPedia, an open computational database of two-dimensional materials from top-down and bottom-up approaches (2019) (1)
Relative Thermal Stabilities of Olivine Cathodes investigated using First Principles Calculations (2010) (1)
Thermodynamics and Kinetics of the Cathode–Electrolyte Interface in All-Solid-State Li–S Batteries (2022) (1)
New Insights into the Interphase between the Na Metal Anode and Sul fi de Solid-State Electrolytes : A Joint Experimental and Computational Study (2018) (1)
Oxygen Evolution Reaction of Lithium Peroxide in the Lithium-air Battery: A First Principles Study (2011) (1)
First Principles Investigations of the Li10GeP2S12 Superionic Conductor and Related Materials (2012) (1)
Oxygen Deficiency and Migration-Mediated Electric Polarization in Magnetic Fe,Co-Substituted SrTiO3−δ (2019) (1)
A Stable Cathode-Solid Electrolyte Composite for Long-Cycle-Life, High Voltage Solid-State Sodium-ion Batteries (2020) (1)
Database of ab initio L-edge X-ray absorption near edge structure (2021) (1)
Quantum materials for energy-efficient neuromorphic computing (2022) (1)
Artificial intelligence is aiding the search for energy materials (2019) (1)
Insights into Di ff usion Mechanisms in P 2 Layered Oxide Materials by First-Principles Calculations (2014) (1)
Morphology Control of Tantalum Carbide Nanoparticles through Dopant Additions (2021) (1)
An Electrostatic Spectral Neighbor Analysis Potential (eSNAP) for Lithium Nitride (2019) (1)
fireworks v1.3.2 (2016) (0)
An integrated fi rst principles and experimental investigation of the relationship between structural rigidity and quantum ef fi ciency in phosphors for solid state lighting (2016) (0)
flamyngo: v0.7.7 (2016) (0)
(Invited) Stable and High Conductivity Sodium Superionic Conductors Via Cation Mixing (2019) (0)
Realizing Wide‐Gamut Human‐Centric Display Lighting with K 3 AlP 3 O 9 N:Eu 2+ (Advanced Optical Materials 8/2023) (2023) (0)
Phase Transformations in Layered O and P Type Metal Oxide Na-Ion Battery Cathodes (2016) (0)
Relative Thermal Stabilities of Olivine Cathodes Investigated Using First Principles Phase Diagrams (2010) (0)
Realizing Wide‐Gamut Human‐Centric Display Lighting with K3AlP3O9N:Eu2+ (2023) (0)
Polaron-induced metal-to-insulator transition in vanadium oxides from density functional theory calculations (2023) (0)
Improvements to XRDCalculator (2014) (0)
fireworks: v1.07 (2015) (0)
Spark Plasma Sintering Study on the Super Ionic Glass Ceramic Conductor: Li7P3S11 (2016) (0)
Doping Strategies to Enhance the Na+ Conductivity of the Cubic Na3PS4 Superionic Conductor (2016) (0)
An Integrated First Principles and Experimental Approach to Enabling Multi-Electron Lithium-Ion Battery Cathodes (2015) (0)
fireworks: v0.97 (2015) (0)
FireWorks v0.84 (2014) (0)
(Invited) Probing the Ultrafast Molecular Transport Kinetics in Microscopic/Second Scale (2020) (0)
flamyngo: v0.7.2 (2016) (0)
Deep neural networks for accurate predictions of crystal stability (2018) (0)
Simulating (de)Lithiation in LiFePO4 Single Particles Using First Principles Calculations and Kinetic Monte Carlo (2011) (0)
fireworks v0.98 (2015) (0)
(Invited) High Rate Cycling in ε-VOPO4 with Niobium Substitution for Lithium-Ion Batteries (2020) (0)
flamyngo: v0.7.4 (2016) (0)
Custodian v0.7.5 (2014) (0)
v2.10.5 (2014) (0)
Tuning Dopant Chemistry in the Na 3 PS 4 Glass-Ceramic Electrolyte (2016) (0)
Bug fix release (2014) (0)
fireworks v1.1.6 (2015) (0)
Design and synthesis of the superionic conductor Na [ subscript 10 ] SnP (2016) (0)
Designing Multielectron Lithium‐Ion Phosphate Cathodes by Mixing Transition Metals. (2013) (0)
fireworks: v0.94 (2014) (0)
Vacancy Ordering in Layered Metal Oxide Na-Ion Battery Cathodes (2015) (0)
Bug fix for XRD calculator and misc improvements. (2014) (0)
Synthetic Control of Structure and Conduction Properties in Na-Y-Zr-Cl Solid Electrolytes (2022) (0)
Density functional modeling for a perovskite SrTi$_{1-x}$Co$_{x}$O$_3$ system: Beyond GGA+U functional (2012) (0)
fireworks v0.99 (2015) (0)
Understanding the Difference in Intercalation Behavior between Layered Na- and Li-Transition Metal Oxides (2012) (0)
Narrow emitting red phosphors for improving pcLED efficacy (2019) (0)
flamyngo: v0.7.6 (2016) (0)
fireworks: v1.1.4 (2015) (0)
Machine learning ab initio calculations for Materials Science (2019) (0)
Ab-initio investigation of metallic dopant segregation and embrittlement in molybdenum grain boundaries (2017) (0)
fireworks v1.3.4 (2016) (0)
Large-Scale Computational Screening of Novel Compounds for Carbon Capture (2014) (0)
High-throughput ab initio computations for materials discovery and the Materials project Database (2012) (0)
fireworks v1.1.9 (2015) (0)
fireworks v1.1.7 (2015) (0)
fireworks v1.3.5 (2016) (0)
Materialsproject/Fireworks V1.4.6 (2017) (0)
fireworks v1.2.3 (2015) (0)
fireworks v1.1.3 (2015) (0)
(Invited) Designing Stable Solid Electrolyte-Electrode Interfaces with High Conductivity (2021) (0)
fireworks v1.1.2 (2015) (0)
Hybrid Density Functional Calculations of Redox Potentials of Transition Metal Compounds (2010) (0)
fireworks v1.2.2 (2015) (0)
Compositionally Complex Perovskite Oxides as a New Class of Li-Ion Solid Electrolytes (2022) (0)
Oxygen-vacancy tuning of magnetism in SrTi₀₇₅Fe₀₁₂₅Co₀₁₂₅O₃-[delta] perovskite (2019) (0)
Neutron Scattering Studies of Magnetic Structure and Excitations in Na$_{5/8}$MnO$_2$ (2015) (0)
fireworks: v0.90 (2014) (0)
v2.10.6 (2014) (0)
Improvement of Quantum Efficiency of the Nanosized Phosphors Using a Flux (2016) (0)
Novel Sodium-Rich Anti-Perovskites Via Conventional Sintering and Spark Plasma Sintering (2016) (0)
flamyngo: v0.6.0 (2016) (0)
Stabilization of Cubic-Na3PS4 to Enhance Ionic Conductivity of Solid Electrolytes for All-Solid-State Sodium Sulfur Batteries (2016) (0)
fireworks: v1.05 (2015) (0)
Design and Optimization of Novel Alkali Superionic Conductors (2017) (0)
MATERIALS 3 , 014404 ( 2019 ) Oxygen-vacancy tuning of magnetism in SrTi 0 . 75 Fe 0 . 125 Co 0 . 125 O 3 − δ perovskite (2019) (0)
fireworks v1.2.6 (2016) (0)
Interfacial Stability of Layered LiNixMnyCo1–x–yO2 Cathodes with Sulfide Solid Electrolytes in All-Solid-State Rechargeable Lithium-Ion Batteries from First-Principles Calculations (2022) (0)
flamyngo: v0.5.4 (2016) (0)
Multi-fidelity Graph Networks for Deep Learning the Experimental Properties of Ordered and Disordered Materials (2020) (0)
Elucidating the Determinants of Alkali Ionic Conductivity in Oxide and Sulfide Frameworks (2022) (0)
Design and synthesis of the superionic conductor Na[subscript 10]SnP[subscript 2]S[subscript 12] (2016) (0)
Role of Zr in Strengthening MoSi 2 Grain Boundaries from Density Functional Theory (DFT) Calculations (2018) (0)
A Combined First-Principles and Experimental Investigation of the Li7P3S11 Superionic Conductor (2016) (0)
Probing how Ti- and Nb-substitution affect the stability and improve the electrochemical performance of β- and ε-LiVOPO4 (2023) (0)
materialsvirtuallab/megnet: v1.2.3 (2020) (0)
fireworks: v0.91 (2014) (0)
Improvements to VASP handlers. (2014) (0)
Topological Analysis of Lithium Migration Paths: Application to Solid Electrolytes (2012) (0)
Thermodynamics and Kinetics of the Multi-Electron ε-VOPO 4 cathode Across Two Lithium Insertion (2015) (0)
fireworks: v1.06 (2015) (0)
Looking for multiferroics through oxygen deficiency in SrTi$_{1-x}$(Fe$_{x}$,Co$_{x}$)O$_{3-\delta}$ (2015) (0)
Optimizing Alkali Ionic Conductivity in Superionic Conductor Solid Electrolytes (2016) (0)
Microstructure Evolution with Electrochemical Desodiation Process in NaxMnO2 (2012) (0)
v2.10.3 (2014) (0)
Thermodynamics and Kinetics of Alkali Insertion in VOPO 4 Polymorphs (2017) (0)
Lawrence Berkeley National Laboratory Recent Work Title A Performance and Cost Assessment of Machine Learning Interatomic Potentials Permalink (2019) (0)
fireworks: v0.95 (2014) (0)
Publisher's Note: Accurate force field for molybdenum by machine learning large materials data [Phys. Rev. Materials 1 , 043603 (2017)] (2018) (0)
(Invited) Disordered Rock-Salt Li3+XV2O5: A High-Rate Anode for Lithium-Ion Batteries (2021) (0)
Minor update for precision (2014) (0)
fireworks: v1.08 (2015) (0)
Major new release with Materials API2 support (2014) (0)
fireworks: v0.93 (2014) (0)
fireworks: v0.92 (2014) (0)
Computational Investigation and Design of Solid Lithium-Ion Electrolytes Based On the Li10GeP2S12 Superionic Conductor (2013) (0)
Na-Ion Versus Li-Ion Battery Chemistries: Insights from First Principles Calculations (2011) (0)
The surface properties of elemental crystalline solids (2018) (0)
UNIVERSITY OF CALIFORNIA SAN DIEGO A Universal Understanding of Thermal Quenching in Eu2+ and Ce3+-Doped Phosphors A thesis submitted in partial satisfaction of the requirements for the degree Master of Science in Materials Science and Engineering by (2019) (0)
Oxygen-vacancy tuning of magnetism in ${\rm SrTi}_{0.75}{\rm Fe}_{0.125}{\rm Co}_{0.125}{\rm O}_{3-\delta }$ perovskite (2019) (0)
The Carbonophosphates: a New Family of Cathode Materials Identified Computationally (2012) (0)
Phosphates as Lithium-Ion Battery Cathodes: An Evaluation Based on High-Throughput Ab Initio (2011) (0)
Improvements to VASP and QChem error handling (2014) (0)
Ordering in Na-ion Intercalation Materials Studied by TEM and DFT Computations (2013) (0)
Defect transformations, optical properties and misc improvements. (2014) (0)
fireworks: v0.96 (2014) (0)
Is it possible to design safe, highvoltage cathodes? An investigation with high-throughput computing (2012) (0)
fireworks v1.2.4 (2015) (0)
Materialsvirtuallab/Pymatgen-Diffusion: Update To V2018.1.4 (2018) (0)
How accurate is Density Functional Theory in Predicting Reaction Energies Relevant to Phase Stability (2012) (0)
fireworks: 1.1.5 (2015) (0)
(Invited) Novel Disordered Rocksalt Electrodes for Safe, Fast Charging Lithium-Ion Batteries (2020) (0)
Minor update with get_cpu method. (2014) (0)
Structure and Electrochemistry of Chromium Substituted Lithium Vanadyl Phosphate for Lithium-Ion Batteries (2017) (0)
Probing Solid-Solid Interfacial Reactions in All-Solid-State Batteries (2019) (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)
Designing Multi-electron phosphate cathodes by mixing transition metals (2013) (0)
Unified Theory of Thermal Quenching in Inorganic Phosphors (2019) (0)
fireworks v1.1.8 (2015) (0)
Oxygen-Loss-Induced Structural Degradation in ε-LiVOPO4. (2022) (0)
flamyngo: v0.6.5 (2016) (0)
fireworks v1.2.1 (2015) (0)
fireworks v1.1.1 (2015) (0)
Modeling of Interfaces (2016) (0)
Ultrafast ion transport at a cathode–electrolyte interface and its strong dependence on salt solvation (2020) (0)
fireworks v1.2.7 (2016) (0)
First Principles Investigations of the Electrochemical Properties of Sodium-Ion Cathode Materials (2012) (0)
Oxygen vacancy induced electric polarization changes in Fe,Co-substituted SrTiO$_{3-\delta}$ (2019) (0)
flamyngo: v0.6.2 (2016) (0)
Phosphates as Cathodes for Lithium-ion Batteries: An Ab initio High-Throughput Computationalanalysis (2010) (0)
Minor bug fix release (2014) (0)
Discovery of Novel Narrow-Band Red Phosphors Using High-Throughput First Principles Descriptors (2016) (0)
fireworks 1.2.8 (2016) (0)
Issues with High-throughput First Principles Exploration of Large Chemical Spaces (2012) (0)
Insights into the electrochemical stability of ionic liquids from first principles calculations and molecular dynamics simulations (2014) (0)
flamyngo: v0.7.3 (2016) (0)
fireworks: v1.04 (2015) (0)
Evidence of Potential Issues with LiMnPO4 as a Lithium Rechargeable Battery Cathode from First Principles Calculations: Polaron Mobilities and Thermal Stability (2010) (0)
fireworks v1.2.5 (2016) (0)
Hybrid Density Functional Calculations of Lithium Intercalation Potentials of Transition Metal Compounds (2010) (0)
fireworks 1.2.9 (2016) (0)
Interfacial Effects of Electrochemical Lithiation of Epsilon-VOPO 4 and Evolution of the Electronic Structure (2015) (0)
flamyngo: v0.6.4 (2016) (0)
Bug fix for precision loss (2014) (0)
flamyngo: v0.7.5 (2016) (0)
(Invited) Computational Design of Electrolytes for Lithium-Ion Batteries (2015) (0)
Materialsproject/Fireworks: V1.5.3 (2017) (0)

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