Kristin Persson
#78,738
Most Influential Person Now
American physicist and chemist
Kristin Persson's AcademicInfluence.com Rankings
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Chemistry Physics
Kristin Persson's Degrees
- PhD Physics University of California, Berkeley
- Bachelors Physics University of California, Berkeley
Why Is Kristin Persson Influential?
(Suggest an Edit or Addition)According to Wikipedia, Kristin Aslaug Persson is a Swedish/Icelandic American physicist and chemist. She was born in Lund, Sweden, in 1971, to Eva Haettner-Aurelius and Einar Benedikt Olafsson. She is a faculty senior staff scientist at Lawrence Berkeley National Laboratory and the Daniel M. Tellep Distinguished Professor of Materials Science and Engineering at University of California, Berkeley. Currently, she is also the director of the Molecular Foundry, a national user facility managed by the US Department of Energy at Lawrence Berkeley National Laboratory. Persson is the director and founder of the Materials Project, a multi-national effort to compute the properties of all inorganic materials. Her research group focuses on the data-driven computational design and prediction of new materials for clean energy production and storage applications.
Kristin Persson'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)
- Odyssey of Multivalent Cathode Materials: Open Questions and Future Challenges. (2017) (724)
- A high-throughput infrastructure for density functional theory calculations (2011) (712)
- Formation enthalpies by mixing GGA and GGA + U calculations (2011) (643)
- 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)
- Surface energies of elemental crystals (2016) (458)
- Computational predictions of energy materials using density functional theory (2016) (454)
- The thermodynamic scale of inorganic crystalline metastability (2016) (453)
- Accelerating the discovery of materials for clean energy in the era of smart automation (2018) (418)
- Materials Design Rules for Multivalent Ion Mobility in Intercalation Structures (2015) (384)
- FireWorks: a dynamic workflow system designed for high‐throughput applications (2015) (365)
- Matminer: An open source toolkit for materials data mining (2018) (340)
- Lattice instabilities in metallic elements (2012) (332)
- Promises and Challenges of Next-Generation "Beyond Li-ion" Batteries for Electric Vehicles and Grid Decarbonization. (2020) (331)
- Predicting crystal structures with data mining of quantum calculations. (2003) (327)
- Spinel compounds as multivalent battery cathodes: A systematic evaluation based on ab initio calculations (2014) (313)
- The origin of high electrolyte-electrode interfacial resistances in lithium cells containing garnet type solid electrolytes. (2014) (302)
- Effect of surface microstructure on electrochemical performance of garnet solid electrolytes. (2015) (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)
- Thermodynamic and kinetic properties of the Li-graphite system from first-principles calculations (2010) (275)
- Non-encapsulation approach for high-performance Li–S batteries through controlled nucleation and growth (2017) (274)
- Prediction of solid-aqueous equilibria: Scheme to combine first-principles calculations of solids with experimental aqueous states (2012) (244)
- Combining theory and experiment in lithium–sulfur batteries: Current progress and future perspectives (2019) (242)
- Li absorption and intercalation in single layer graphene and few layer graphene by first principles. (2012) (240)
- A high capacity thiospinel cathode for Mg batteries (2016) (236)
- Accelerating Electrolyte Discovery for Energy Storage with High-Throughput Screening. (2015) (232)
- First principles high throughput screening of oxynitrides for water-splitting photocatalysts (2013) (219)
- The coupling between stability and ion pair formation in magnesium electrolytes from first-principles quantum mechanics and classical molecular dynamics. (2015) (212)
- Fulfilling the promise of the materials genome initiative with high-throughput experimental methodologies (2017) (209)
- First-Principles Investigation of the Li-Fe-F Phase Diagram and Equilibrium and Nonequilibrium Conversion Reactions of Iron Fluorides with Lithium (2008) (204)
- Atomate: A high-level interface to generate, execute, and analyze computational materials science workflows (2017) (196)
- Mechanistic insights into chemical and photochemical transformations of bismuth vanadate photoanodes (2016) (196)
- Uncharted Waters: Super-Concentrated Electrolytes (2020) (190)
- Materials science with large-scale data and informatics: Unlocking new opportunities (2016) (188)
- Interrelationships among Grain Size, Surface Composition, Air Stability, and Interfacial Resistance of Al-Substituted Li7La3Zr2O12 Solid Electrolytes. (2015) (182)
- Nucleation of metastable aragonite CaCO3 in seawater (2015) (175)
- A Statistical Learning Framework for Materials Science: Application to Elastic Moduli of k-nary Inorganic Polycrystalline Compounds (2016) (174)
- A database to enable discovery and design of piezoelectric materials (2015) (169)
- Thermodynamic limit for synthesis of metastable inorganic materials (2018) (161)
- Three-Dimensional Growth of Li2S in Lithium-Sulfur Batteries Promoted by a Redox Mediator. (2016) (158)
- New opportunities for materials informatics: Resources and data mining techniques for uncovering hidden relationships (2016) (155)
- Structural and Chemical Evolution of the Layered Li‐Excess LixMnO3 as a Function of Li Content from First‐Principles Calculations (2014) (155)
- The influence of FEC on the solvation structure and reduction reaction of LiPF6/EC electrolytes and its implication for solid electrolyte interphase formation (2019) (152)
- Solar fuels photoanode materials discovery by integrating high-throughput theory and experiment (2017) (146)
- Origin of Electrochemical, Structural, and Transport Properties in Nonaqueous Zinc Electrolytes. (2016) (141)
- 2DMatPedia, an open computational database of two-dimensional materials from top-down and bottom-up approaches (2019) (139)
- Energy storage emerging: A perspective from the Joint Center for Energy Storage Research (2020) (138)
- Understanding thermoelectric properties from high-throughput calculations: trends, insights, and comparisons with experiment (2016) (137)
- Structural, magnetic, and optical properties of BiFeO 3 and Bi 2 FeMnO 6 epitaxial thin films: An experimental and first-principles study (2008) (136)
- The Electrolyte Genome project: A big data approach in battery materials discovery (2015) (135)
- Solid Electrolyte Interphase on Native Oxide-Terminated Silicon Anodes for Li-Ion Batteries (2019) (131)
- Machine Learning for Materials Scientists: An Introductory Guide toward Best Practices (2020) (129)
- A Review on Challenges and Successes in Atomic-Scale Design of Catalysts for Electrochemical Synthesis of Hydrogen Peroxide (2020) (128)
- New Light‐Harvesting Materials Using Accurate and Efficient Bandgap Calculations (2015) (126)
- Electrochemical Stability of Metastable Materials (2017) (124)
- Effective mass and Fermi surface complexity factor from ab initio band structure calculations (2017) (117)
- Integrated Nano-Domains of Disordered and Ordered Spinel Phases in LiNi0.5Mn1.5O4 for Li-Ion Batteries (2014) (116)
- Named Entity Recognition and Normalization Applied to Large-Scale Information Extraction from the Materials Science Literature (2019) (116)
- First-principles evaluation of multi-valent cation insertion into orthorhombic V2O5. (2015) (114)
- Research Update: The materials genome initiative: Data sharing and the impact of collaborative ab initio databases (2016) (101)
- High-throughput density-functional perturbation theory phonons for inorganic materials (2018) (101)
- Nanocomposite polymer electrolyte for rechargeable magnesium batteries (2015) (100)
- Effects of unsaturation on film structure and friction of fatty acids in a model base oil. (2008) (99)
- Computational prediction of new auxetic materials (2017) (95)
- Efficient calculation of carrier scattering rates from first principles (2020) (94)
- High-throughput screening of inorganic compounds for the discovery of novel dielectric and optical materials (2017) (94)
- Ab initio study of the composition dependence of the pressure-induced spin crossover in perovskite (Mg1 − x,Fex)SiO3 (2008) (93)
- Surface structure and equilibrium particle shape of the LiMn2O4 spinel from first-principles calculations (2013) (93)
- Is alpha-V 2 O 5 a cathode material for Mg insertion batteries? (2016) (93)
- Elucidating the structure of the magnesium aluminum chloride complex electrolyte for magnesium-ion batteries (2015) (93)
- Robust and synthesizable photocatalysts for CO2 reduction: a data-driven materials discovery (2019) (92)
- Distinct Solid‐Electrolyte‐Interphases on Sn (100) and (001) Electrodes Studied by Soft X‐Ray Spectroscopy (2014) (88)
- Evaluation of sulfur spinel compounds for multivalent battery cathode applications (2016) (87)
- Active learning for accelerated design of layered materials (2018) (87)
- Solvation structure and energetics of electrolytes for multivalent energy storage. (2014) (87)
- Ion Transport and the True Transference Number in Nonaqueous Polyelectrolyte Solutions for Lithium Ion Batteries (2019) (84)
- Elucidating the Solvation Structure and Dynamics of Lithium Polysulfides Resulting from Competitive Salt and Solvent Interactions (2017) (80)
- Automated generation and ensemble-learned matching of X-ray absorption spectra (2017) (76)
- Unraveling the Nanoscale Heterogeneity of Solid Electrolyte Interphase Using Tip-Enhanced Raman Spectroscopy (2019) (75)
- High-throughput computational X-ray absorption spectroscopy (2018) (74)
- Computational and experimental investigation of TmAgTe2 and XYZ2 compounds, a new group of thermoelectric materials identified by first-principles high-throughput screening (2015) (73)
- Computational Approach for Epitaxial Polymorph Stabilization through Substrate Selection. (2016) (72)
- Ab initio study of the composition dependence of the pressure‐induced spin transition in the (Mg1−x,Fex)O system (2006) (72)
- Grain boundary properties of elemental metals (2019) (70)
- Rutile Alloys in the Mn–Sb–O System Stabilize Mn3+ To Enable Oxygen Evolution in Strong Acid (2018) (68)
- High-throughput Computational Study of Halide Double Perovskite Inorganic Compounds (2019) (65)
- Ab initio prediction of ordered ground-state structures in ZrO 2 -Y 2 O 3 (2008) (65)
- Predicting defect behavior in B2 intermetallics by merging ab initio modeling and machine learning (2016) (64)
- Supramolecular Perylene Bisimide-Polysulfide Gel Networks as Nanostructured Redox Mediators in Dissolved Polysulfide Lithium–Sulfur Batteries (2015) (64)
- Materials design of perovskite solid solutions for thermochemical applications (2019) (63)
- The existence and impact of persistent ferroelectric domains in MAPbI3 (2019) (62)
- Elucidating Solvation Structures for Rational Design of Multivalent Electrolytes—A Review (2018) (61)
- Anisotropic work function of elemental crystals (2019) (59)
- A high-throughput framework for determining adsorption energies on solid surfaces (2017) (58)
- "Rocking-Chair"-Type Metal Hybrid Supercapacitors. (2016) (58)
- Mn2V2O7: An Earth Abundant Light Absorber for Solar Water Splitting (2015) (56)
- Garnet Electrolyte Surface Degradation and Recovery (2018) (56)
- Enhanced Stability of the Carba- closo-dodecaborate Anion for High-Voltage Battery Electrolytes through Rational Design. (2018) (55)
- Assessing High-Throughput Descriptors for Prediction of Transparent Conductors (2018) (53)
- Transport in Superconcentrated LiPF6 and LiBF4/Propylene Carbonate Electrolytes (2019) (53)
- Anomalous metal segregation in lithium-rich material provides design rules for stable cathode in lithium-ion battery (2019) (53)
- Revealing the Intrinsic Li Mobility in the Li2MnO3 Lithium-Excess Material (2016) (52)
- Solid-Solution Li Intercalation as a Function of Cation Order/Disorder in the High-Voltage LixNi0.5Mn1.5O4 Spinel (2013) (51)
- High-throughput prediction of the ground-state collinear magnetic order of inorganic materials using Density Functional Theory (2019) (50)
- Stability and self-passivation of copper vanadate photoanodes under chemical, electrochemical, and photoelectrochemical operation. (2016) (49)
- Phase diagram and lattice instability in tungsten-rhenium alloys (2000) (49)
- Friction of fatty acids in nanometer-sized contacts of different adhesive strength. (2008) (48)
- Lubrication in Aqueous Solutions Using Cationic Surfactants − a Study of Static and Dynamic Forces (2002) (46)
- Widening Electrochemical Window of Mg Salt by Weakly Coordinating Perfluoroalkoxyaluminate Anion for Mg Battery Electrolyte (2019) (45)
- The lithiation process and Li diffusion in amorphous SiO2 and Si from first-principles (2020) (44)
- YCuTe2: a member of a new class of thermoelectric materials with CuTe4-based layered structure (2016) (44)
- Research data supporting "Large scale computational screening and experimental discovery of novel materials for high temperature CO2 capture" (2016) (44)
- Surface Defects: Possible Source of Room Temperature Ferromagnetism in Co-Doped ZnO Nanorods (2013) (43)
- Phonon instabilities in bcc Sc, Ti, La, and Hf (2000) (42)
- Identifying different stacking sequences in few-layer CVD-grown Mo S2 by low-energy atomic-resolution scanning transmission electron microscopy (2016) (42)
- Computational and experimental investigation of the transformation of V2O5 under pressure (2007) (41)
- Oxidation Protection with Amorphous Surface Oxides: Thermodynamic Insights from Ab Initio Simulations on Aluminum. (2018) (41)
- Materials Acceleration Platform: Accelerating Advanced Energy Materials Discovery by Integrating High-Throughput Methods and Artificial Intelligence. (2018) (40)
- Alleviating oxygen evolution from Li-excess oxide materials through theory-guided surface protection (2018) (40)
- Conformational Entropy as a Means to Control the Behavior of Poly(diketoenamine) Vitrimers In and Out of Equilibrium. (2019) (39)
- Benchmarking density functional perturbation theory to enable high-throughput screening of materials for dielectric constant and refractive index (2016) (35)
- Investigating the Intercalation Chemistry of Alkali Ions in Fluoride Perovskites (2017) (34)
- Materials Genomics Screens for Adaptive Ion Transport Behavior by Redox-Switchable Microporous Polymer Membranes in Lithium–Sulfur Batteries (2017) (34)
- Structure and Dynamics of Polysulfide Clusters in a Nonaqueous Solvent Mixture of 1,3-Dioxolane and 1,2-Dimethoxyethane (2019) (34)
- Discovery of Manganese-Based Solar Fuel Photoanodes via Integration of Electronic Structure Calculations, Pourbaix Stability Modeling, and High-Throughput Experiments (2017) (33)
- A graph-based network for predicting chemical reaction pathways in solid-state materials synthesis (2020) (33)
- Dynamical and thermodynamical instabilities in the disordered Re x W 1 − x system (1999) (33)
- The Interplay between Salt Association and the Dielectric Properties of Low Permittivity Electrolytes: The Case of LiPF6 and LiAsF6 in Dimethyl Carbonate (2017) (32)
- propnet: A Knowledge Graph for Materials Science (2020) (32)
- A framework for quantifying uncertainty in DFT energy corrections (2021) (32)
- Surface Morphology and Surface Stability against Oxygen Loss of the Lithium-Excess Li2MnO3 Cathode Material as a Function of Lithium Concentration. (2016) (31)
- Ion Correlations and Their Impact on Transport in Polymer-Based Electrolytes (2021) (30)
- Concentration dependent electrochemical properties and structural analysis of a simple magnesium electrolyte: magnesium bis(trifluoromethane sulfonyl)imide in diglyme (2016) (30)
- 25Mg NMR and computational modeling studies of the solvation structures and molecular dynamics in magnesium based liquid electrolytes (2018) (30)
- Beyond Local Solvation Structure: Nanometric Aggregates in Battery Electrolytes and Their Effect on Electrolyte Properties (2021) (29)
- Onsager Transport Coefficients and Transference Numbers in Polyelectrolyte Solutions and Polymerized Ionic Liquids (2020) (29)
- OPTIMADE, an API for exchanging materials data (2021) (27)
- Elucidating Non-aqueous Solvent Stability and Associated Decomposition Mechanisms for Mg Energy Storage Applications From First-Principles (2019) (27)
- Investigation of Solvent Type and Salt Addition in High Transference Number Nonaqueous Polyelectrolyte Solutions for Lithium Ion Batteries (2018) (27)
- High-throughput search for magnetic and topological order in transition metal oxides (2020) (27)
- First-principles study of the nano-scaling effect on the electrochemical behavior in LiNi0.5Mn1.5O4 (2013) (26)
- Effects of Anion Mobility on Electrochemical Behaviors of Lithium–Sulfur Batteries (2017) (26)
- The Materials Project: Accelerating Materials Design Through Theory-Driven Data and Tools (2020) (25)
- Group additivity-Pourbaix diagrams advocate thermodynamically stable nanoscale clusters in aqueous environments (2017) (25)
- Intrinsic chemical reactivity of solid-electrolyte interphase components in silicon–lithium alloy anode batteries probed by FTIR spectroscopy (2020) (25)
- Reversible Electrochemical Interface of Mg Metal and Conventional Electrolyte Enabled by Intermediate Adsorption (2019) (24)
- Quantifying the advantage of domain-specific pre-training on named entity recognition tasks in materials science (2022) (24)
- Incorporating Electronic Information into Machine Learning Potential Energy Surfaces via Approaching the Ground-State Electronic Energy as a Function of Atom-Based Electronic Populations. (2020) (24)
- Additive‐Free, Low‐Temperature Crystallization of Stable α‐FAPbI3 Perovskite (2021) (24)
- Cumulative Author Index (1995) (23)
- Successes and Opportunities for Discovery of Metal Oxide Photoanodes for Solar Fuels Generators (2020) (23)
- Dynamic Control of Optical Response in Layered Metal Chalcogenide Nanoplates. (2016) (23)
- Efficient Pourbaix diagrams of many-element compounds. (2019) (23)
- Diffusional motion of redox centers in carbonate electrolytes. (2014) (23)
- Are Contact Angle Measurements Useful for Oxide-Coated Liquid Metals? (2021) (23)
- Benchmarking Coordination Number Prediction Algorithms on Inorganic Crystal Structures. (2020) (22)
- initio study of the composition dependence of the pressure-induced spin crossover in perovskite ( Mg 1 − x , Fe x ) SiO 3 (2010) (22)
- Harnessing the Materials Project for machine-learning and accelerated discovery (2018) (22)
- First Principles Study of the Li-Bi-F Phase Diagram and Bismuth Fluoride Conversion Reactions with Lithium (2009) (22)
- The Stuff of Dreams (2013) (22)
- BonDNet: a graph neural network for the prediction of bond dissociation energies for charged molecules (2020) (21)
- Combinatorial Tuning of Structural and Optoelectronic Properties in Cu Zn1−S (2019) (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)
- Computational Design of New Magnesium Electrolytes with Improved Properties (2017) (20)
- The association of urethane-polyethyleneoxide (HEUR) thickeners, as studied by NMR self-diffusion measurements (1992) (20)
- An Electrifying Choice for the 2019 Chemistry Nobel Prize: Goodenough, Whittingham, and Yoshino (2019) (20)
- Fast Mg2+ diffusion in Mo3(PO4)3O for Mg batteries. (2017) (20)
- Self-diffusion coefficient distributions in solutions containing hydrophobically modified water-soluble polymers and surfactants (1996) (19)
- PyDII: A python framework for computing equilibrium intrinsic point defect concentrations and extrinsic solute site preferences in intermetallic compounds (2015) (19)
- Spin transitions in the Fe x Mn 1-x S 2 system (2006) (19)
- Tuning the Solvation Structure in Aqueous Zinc Batteries to Maximize Zn-Ion Intercalation and Optimize Dendrite-Free Zinc Plating (2022) (18)
- The critical role of configurational flexibility in facilitating reversible reactive metal deposition from borohydride solutions (2020) (18)
- Data Descriptor: Surface energies of elemental crystals (2016) (18)
- Evaluation of Amorphous Oxide Coatings for High-voltage Li-ion Battery Applications using a First-Principles Framework. (2020) (18)
- Evaluation of thermodynamic equations of state across chemistry and structure in the materials project (2018) (18)
- A chemically consistent graph architecture for massive reaction networks applied to solid-electrolyte interphase formation† (2020) (18)
- Transport Phenomena in Low Temperature Lithium-Ion Battery Electrolytes (2021) (18)
- Strain-Mediated Interfacial Dynamics during Au-PbS Core-Shell Nanostructure Formation. (2016) (17)
- Ion Pairing and Redissociaton in Low Permittivity Electrolytes for Multivalent Battery Applications. (2020) (17)
- Promises and perils of computational materials databases (2021) (17)
- User applications driven by the community contribution framework MPContribs in the Materials Project (2015) (17)
- Lattice dynamics and thermodynamic properties of the β -Sn phase in Si (2000) (17)
- Preferential Solvation of an Asymmetric Redox Molecule (2016) (16)
- Mn 2 V 2 O 7 : An Earth Abundant Light Absorber for Solar Water Splitting (2015) (16)
- A Community Contribution Framework for Sharing Materials Data with Materials Project (2015) (16)
- Exploring the Pb1−xSrxHfO3 System and Potential for High Capacitive Energy Storage Density and Efficiency (2021) (16)
- Discovery and Characterization of a Pourbaix-Stable, 1.8 eV Direct Gap Bismuth Manganate Photoanode (2017) (16)
- Data-Driven Prediction of Formation Mechanisms of Lithium Ethylene Monocarbonate with an Automated Reaction Network. (2021) (16)
- Effect of Temperature on NMR Self-Diffusion in Aqueous Associative Polymer Solutions (1996) (15)
- Two-dimensional forms of robust CO2 reduction photocatalysts (2019) (15)
- Selectivity in Yttrium Manganese Oxide Synthesis via Local Chemical Potentials in Hyperdimensional Phase Space. (2021) (15)
- Defect-Accommodating Intermediates Yield Selective Low-Temperature Synthesis of YMnO3 Polymorphs. (2020) (15)
- Insights into Bulk Electrolyte Effects on the Operative Voltage of Electrochemical Double-Layer Capacitors (2016) (15)
- an open computational database of two-dimensional materials from top-down and bottom-up approaches. (2019) (15)
- Insight into SEI Growth in Li-Ion Batteries using Molecular Dynamics and Accelerated Chemical Reactions (2021) (15)
- From Waste-Heat Recovery to Refrigeration: Compositional Tuning of Magnetocaloric Mn1+xSb (2020) (15)
- Toward a Mechanistic Model of Solid–Electrolyte Interphase Formation and Evolution in Lithium-Ion Batteries (2022) (14)
- Toward Accurate Modeling of the Effect of Ion-Pair Formation on Solute Redox Potential. (2016) (14)
- In-situ resonant band engineering of solution-processed semiconductors generates high performance n-type thermoelectric nano-inks (2020) (14)
- Enhancing surface oxygen retention through theory-guided doping selection in Li1−xNiO2 for next-generation lithium-ion batteries (2020) (14)
- Revealing the coupled cation interactions behind the electrochemical profile of Li x Ni 0 . 5 Mn 1 . 5 O 4 (2012) (13)
- Mechanical Properties and Chemical Reactivity of Li xSiO y Thin Films. (2018) (13)
- Quantifying Species Populations in Multivalent Borohydride Electrolytes. (2021) (13)
- Alkyltin clusters: the less symmetric Keggin isomers. (2018) (13)
- High-throughput predictions of metal–organic framework electronic properties: theoretical challenges, graph neural networks, and data exploration (2021) (13)
- Electrostatic Estimation of Intercalant Jump-Diffusion Barriers Using Finite-Size Ion Models. (2018) (13)
- Structured information extraction from complex scientific text with fine-tuned large language models (2022) (12)
- An improved symmetry-based approach to reciprocal space path selection in band structure calculations (2020) (12)
- Electrochemical Control of the Magnetic Moment of CrO2 (2008) (12)
- A charge-density-based general cation insertion algorithm for generating new Li-ion cathode materials (2020) (12)
- First-principles study of electronic structure and photocatalytic properties of MnNiO3 as an alkaline oxygen-evolution photocatalyst. (2015) (11)
- Recent Advances in Battery Science and Technology (2015) (11)
- The Impact of Domain-Specific Pre-Training on Named Entity Recognition Tasks in Materials Science (2021) (11)
- Ionic Conduction Mechanism and Design of Metal–Organic Framework Based Quasi-Solid-State Electrolytes (2022) (11)
- Rationalizing Calcium Electrodeposition Behavior by Quantifying Ethereal Solvation Effects on Ca2+ Coordination in Well-Dissociated Electrolytes (2020) (10)
- Quantum chemical calculations of lithium-ion battery electrolyte and interphase species (2021) (10)
- Computational Design of Functional Materials (2017) (10)
- Corrigendum: First-principles study of the nano-scaling effect on the electrochemical behavior in LiNi0.5Mn1.5O4 (2013 Nanotechnology 24 424007) (2014) (10)
- Community Accessible Datastore of High-Throughput Calculations: Experiences from the Materials Project (2012) (9)
- Performance comparison of r2SCAN and SCAN metaGGA density functionals for solid materials via an automated, high-throughput computational workflow (2021) (9)
- Understanding the Role of SEI Layer in Low-Temperature Performance of Lithium-Ion Batteries. (2022) (9)
- High-throughput determination of Hubbard U and Hund J values for transition metal oxides via linear response formalism (2022) (9)
- Interactions between benzyl benzoate and single- and double-chain quaternary ammonium surfactants. (2007) (9)
- Materials Data on NbC (SG:225) by Materials Project (2016) (8)
- Enabling materials informatics for 29Si solid-state NMR of crystalline materials (2020) (8)
- High-throughput computation and evaluation of raman spectra (2019) (8)
- Database of ab initio L-edge X-ray absorption near edge structure (2021) (8)
- Aromaticity as a Guide to Planarity in Conjugated Molecules and Polymers (2020) (8)
- Sputtered p-Type CuxZn1–xS Back Contact to CdTe Solar Cells (2020) (8)
- Microscopic Theory of Magnetic Disorder-Induced Decoherence in Superconducting Nb Films (2021) (8)
- Mechanical Properties and Chemical Reactivity of LixSiOy Thin Films. (2018) (7)
- Pawpyseed: Perturbation-extrapolation band shifting corrections for point defect calculations (2019) (7)
- Role of Fluorine in Chemomechanics of Cation-Disordered Rocksalt Cathodes (2021) (7)
- Enumeration as a Tool for Structure Solution: A Materials Genomic Approach to Solving the Cation-Ordered Structure of Na3V2(PO4)2F3 (2020) (7)
- How to analyse a density of states (2022) (7)
- Lowering Ternary Oxide Synthesis Temperatures by Solid-State Cometathesis Reactions (2021) (7)
- ChemEnv: a fast and robust coordination environment identification tool (2019) (7)
- Probing calcium solvation by XAS, MD and DFT calculations (2020) (6)
- Structural and Chemical Evolution of the Layered Li-Excess Li x MnO 3 as a Function of Li Content from First-Principles Calculations (2014) (6)
- Silicon Anodes with Improved Calendar Life Enabled By Multivalent Additives (2021) (6)
- Combinatorial screening yields discovery of 29 metal oxide photoanodes for solar fuel generation (2019) (6)
- Automated Adsorption Workflow for Semiconductor Surfaces and the Application to Zinc Telluride (2021) (6)
- Efficient Discovery of Optimal N-Layered TMDC Hetero-Structures (2018) (5)
- Accurate, Automated Density Functional Theory for Complex Molecules Using On-the-fly Error Correction (2020) (5)
- Evaluating Materials Design Parameters of Hole-Selective Contacts for Silicon Heterojunction Solar Cells (2021) (5)
- Theory‐Guided Synthesis of a Metastable Lead‐Free Piezoelectric Polymorph (2018) (5)
- Big Data in a Nano World: A Review on Computational, Data-Driven Design of Nanomaterials Structures, Properties, and Synthesis (2022) (5)
- Author Correction: Automated generation and ensemble-learned matching of X-ray absorption spectra (2018) (5)
- Butyltin Keggin Ion with a Rare Four-Coordinate Ca Center. (2020) (4)
- The role of disorder in the synthesis of metastable ternary nitrides (2020) (4)
- Circularity in mixed-plastic chemical recycling enabled by variable rates of polydiketoenamine hydrolysis (2022) (4)
- First-principles study of CaB12H12 as a potential solid-state conductor for Ca. (2020) (4)
- Ab initio calculation of thermal expansion with application to understanding Invar behavior in gum metal (2018) (4)
- The solvation structure, transport properties and reduction behavior of carbonate-based electrolytes of lithium-ion batteries (2021) (4)
- Data Descriptor: High-throughput computational X-ray absorption spectroscopy (2018) (4)
- Light‐Harvesting Materials: New Light‐Harvesting Materials Using Accurate and Efficient Bandgap Calculations (Adv. Energy Mater. 2/2015) (2015) (4)
- Improving machine learning performance on small chemical reaction data with unsupervised contrastive pretraining (2021) (4)
- Origin of Disorder Tolerance in Piezoelectric Materials and Design of Polar Systems (2020) (4)
- World changing ideas. 10 ways science may jazz up our gadgets, help to solve our most intractable problems and save lives. (2013) (4)
- Advancing Electrolyte Solution Chemistry and Interfacial Electrochemistry of Divalent Metal Batteries (2021) (4)
- Role of disorder in the synthesis of metastable zinc zirconium nitrides (2020) (3)
- Nucleation of metastable aragonite CaCO[subscript 3] in seawater (2015) (3)
- Zinc Titanium Nitride Semiconductor toward Durable Photoelectrochemical Applications (2022) (3)
- Tunable valleytronics with symmetry-retaining high polarization degree in SnSxSe1−x model system (2020) (3)
- NGenE 2021: Electrochemistry Is Everywhere (2021) (3)
- Robust and synthesizable photocatalysts for CO2 reduction: a data-driven materials discovery (2019) (3)
- A flexible and scalable scheme for mixing computed formation energies from different levels of theory (2022) (3)
- Full spectrum optical constant interface to the Materials Project (2021) (3)
- Creation of an XAS and EELS Spectroscopy Resource within the Materials Project using FEFF9 (2017) (3)
- : An Earth Abundant Light Absorber for Solar Water Splitting (2015) (3)
- Predictive stochastic analysis of massive filter-based electrochemical reaction networks (2022) (3)
- Spatially resolved structural order in low-temperature liquid electrolyte. (2023) (3)
- Ion Association Constants for Lithium Ion Battery Electrolytes from First-Principles Quantum Chemistry (2019) (3)
- Room-Temperature Calcium Plating and Stripping Using a Perfluoroalkoxyaluminate Anion Electrolyte (2022) (3)
- Metastable Ta2N3 with highly tunable electrical conductivity via oxygen incorporation (2021) (3)
- Band Edge Energy Tuning through Electronic Character Hybridization in Ternary Metal Vanadates (2021) (3)
- Linking simulation and synthesis of nickel oxide hole-selective contacts for silicon heterojunction solar cells (2020) (3)
- Revealing the coupled cation interactions behind the electrochemical profile of LixNi0.5Mn1.5O4 (2012) (3)
- Materials Data on LiHfPd2 (SG:225) by Materials Project (2016) (2)
- High-throughput optical absorption spectra for inorganic semiconductors (2022) (2)
- Correction to Wide Band Gap Chalcogenide Semiconductors. (2020) (2)
- A method to computationally screen for tunable properties of crystalline alloys (2022) (2)
- Synthesis of model sodium sulfide films (2021) (2)
- Computational and Experimental Investigation of the Transformation of V 2 O 5 Under Pressure (2007) (2)
- Fast Mg 2 + diffusion in Mo 3 ( PO 4 ) 3 O for Mg batteries † (2017) (2)
- High-throughput calculations of charged point defect properties with semi-local density functional theory—performance benchmarks for materials screening applications (2023) (2)
- Li5VF4(SO4)2: A Prototype High-Voltage Li-Ion Cathode. (2020) (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)
- Persona of Transition Metal Ions in Solids: A Statistical Learning on Local Structures of Transition Metal Oxides (2022) (2)
- Review of wide band gap chalcogenide semiconductors (2019) (2)
- Aqueous Stability of Zirconium Clusters, Including the Zr(IV) Hexanuclear Hydrolysis Complex [Zr6O4(OH)4(H2O)24]12+, from Density Functional Theory. (2021) (2)
- Thermodynamical and Dynamical Instabilities from Ab initio Electronic-Structure Calculations (2001) (1)
- Phosphonium-Based Binary and Ternary Super-Concentrated Liquid Electrolytes for Magnesium Batteries (2019) (1)
- World changing ideas. (2013) (1)
- Understanding the Initial Stages of Reversible Mg Deposition and Stripping in Non-Aqueous Electrolytes (2015) (1)
- Mechanical Properties and Chemical Reactivity of Li x SiO y Thin Films (2018) (1)
- Alkyltin Keggin clusters as EUVL photoresist technology (2019) (1)
- Ab initio prediction of platinum nanoparticle dissolution in an acid aqueous environment (2008) (1)
- Effective Local Geometry Descriptor for 29Si NMR Q4 Anisotropy (2021) (1)
- Expanding the Material Search Space for Multivalent Cathodes (2022) (1)
- 2DMatPedia, an open computational database of two-dimensional materials from top-down and bottom-up approaches (2019) (1)
- er of a new class of thermoelectric materials with CuTe 4-based layered structure † (2015) (1)
- Chemical reaction networks and opportunities for machine learning (2023) (1)
- Free-atom-like d states beyond the dilute limit of single-atom alloys (2023) (1)
- Topological Graph-based Analysis of Solid-State Ion Migration (2022) (1)
- Database of ab initio L-edge X-ray absorption near edge structure (2021) (1)
- Concentration-dependent ion correlations impact the electrochemical behavior of calcium battery electrolytes. (2021) (1)
- Elementary Decomposition Mechanisms of Lithium Hexafluorophosphate in Battery Electrolytes and Interphases (2022) (1)
- Selectivity in materials synthesis via local chemical potentials in hyperdimensional phase space (2021) (1)
- A Theoretical Model for Computing Freezing Point Depression of Lithium-Ion Battery Electrolytes (2021) (1)
- Reductive Decomposition Kinetics and Thermodynamics That Govern the Design of Fluorinated Alkoxyaluminate/Borate Salts for Mg-Ion and Ca-Ion Batteries (2022) (1)
- Shape‐Controlled NaTaO3 by Flux‐Mediated Synthesis (2022) (1)
- Reaction Selectivity in Cometathesis: Yttrium Manganese Oxides (2022) (1)
- Equilibrium Particle Shape and Surface Chemistry of Disordered Li-Excess, Mn-Rich Li-ion Cathodes through First-Principles Modeling (2022) (1)
- Screening of bimetallic electrocatalysts for water purification with machine learning. (2022) (1)
- Inferring global dynamics from local structure in liquid electrolytes (2022) (1)
- Near Field to Equivalent Currents Transformation (2002) (1)
- Materials Data on Na2RuO3 (SG:15) by Materials Project (2016) (1)
- Trigonal polymorph of Li2MnO3 (2020) (1)
- Online Interactive Platform for COVID-19 Literature Visual Analytics: Platform Development Study (2021) (1)
- Photo-induced Subpicosecond Temperature Jump in MoSe$_{\mathrm{2}}$ bilayer (2017) (0)
- Elastic Tensor Data (2018) (0)
- Optimization of the surface stability of the LiMn$_{2}$O$_{4}$ spinel by employing DFT calculations (2012) (0)
- Electrochemical Lithium Insertion of Iron Oxide Spinel Thin Films: Changes in Structure and Magnetic Properties (2006) (0)
- Surface and Bulk Kinetics of Lithium-Ions in Graphitic Anodes Using First Principles Calculations and Kinetic Monte Carlo (2010) (0)
- (Invited) Towards First-Principles Prediction of Early SEI Formation (2022) (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)
- Discovery of earth abundant light absorbers for solar water splitting: Mn$_{2}$V$_{2}$O$_{7}$ and beyond (2015) (0)
- A Topological graph-based Migration Algorithm Enabling Accelerated, Structure-agnostic Discovery of Ion Conduction Pathways (2022) (0)
- An Earth Abundant Light Absorber for Solar Splitting (2015) (0)
- Online Interactive Platform for COVID-19 Literature Visual Analytics: Platform Development Study (Preprint) (2021) (0)
- Towards a Mechanistic Model of Solid-Electrolyte Interphase Formation and Evolution in Lithium-ion Batteries (2022) (0)
- In-situ resonant band engineering of solution-processed semiconductors generates high performance n-type thermoelectric nano-inks (2020) (0)
- Molecular Dynamics Simulations of Ion Transport in High Transference Number Polyelectrolytes for Li-Ion Batteries (2019) (0)
- Modeling chain configurations of conjugated polymers as a function of charge concentration (2017) (0)
- Creating a Redox Materials Database for Solar-Thermochemical Air Separation and Fuels Production (2018) (0)
- Delving into the Properties of Non-Aqueous Zn Electrolytes and Reversible Intercalation Chemistry for Zn Metal Batteries (2015) (0)
- \textit{Ab initio} Study of the Composition Dependence of the Pressure-Induced Spin Transition in Perovskite (Mg,Fe)SiO$_{3}$ (2007) (0)
- Investigating Increasing Molar Conductivity in Low Permittivity Electrolytes for Multivalent Battery Applications (2020) (0)
- Electronic Supplementary Information Stability and Self-passivation of Copper Vanadates under Chemical , Electrochemical , and Photoelectrochemical Operation (2016) (0)
- Electrochemical and Transport Properties of Non-Aqueous Zn Electrolytes and Reversible Intercalation Chemistry for Zn/V 2 O 5 and Zn/MnO 2 Batteries (2016) (0)
- Accelerating the Discovery of Multivalent Cathode Materials Via High-Throughput First-Principles Calculations (2015) (0)
- Machine Learning Full NMR Chemical Shift Tensors of Silicon Oxides with Equivariant Graph Neural Networks (2023) (0)
- Modernist Materials Synthesis: Finding Thermodynamic Shortcuts with Hyperdimensional Chemistry (2023) (0)
- Li Diffusion in LixMn1/3Ni1/3Co1/3-yAlyO2 from First-Principles (2010) (0)
- Theoretical Prediction of Freezing Point Depression of Lithium-Ion Battery Electrolytes (2022) (0)
- Quantum Mechanical Study of Mg Rechargeable Battery Electrolyte Stability (2015) (0)
- s as multivalent battery cathodes : a systematic evaluation based on ab initio calculations † (2015) (0)
- E ff ects of Anion Mobility on Electrochemical Behaviors of Lithium − Sulfur Batteries (2017) (0)
- lithium – sulfur batteries : Current progress and future perspectives (2018) (0)
- First Principles Investigations of Conversion Reactions Involving Metal Fluorides for use as Li-Ion Battery Positive Electrodes (2007) (0)
- Lattice dynamics and thermodynamic properties of the bSn phase in Si (2000) (0)
- Tribological Properties of Physisorbed, Unsaturated Fatty Acids (2008) (0)
- First-principles data-driven discovery of new low-band-gap oxides for solar energy capture and conversion (2014) (0)
- A comparative study of the tribological behaviour of a highly viscous Naphthenic oil and Polyisobutenes (2011) (0)
- Variable Amine Spacing Determines Depolymerization Rate in Polydiketoenamines. (2023) (0)
- High Throughput Approach to Accelerate Electrolyte Discovery for Post Li-Ion Batteries (2016) (0)
- Electrochemical Stability of Pt Nanocatalyst in Acidic Solution: An Ab Initio Study (2010) (0)
- Evaluation of Amorphous Oxide Coatings for High-Voltage Li-Ion Battery Applications Using a First-Principles Framework (2020) (0)
- Design of Novel Electrochemical Materials from Data-Driven First-Principles Calculations (2015) (0)
- ThePrediction of Crystal Structure with Knowledge Methods as a Crucial Ingredient towards Computational Materials Design (2008) (0)
- Enabling automated high-throughput Density Functional Theory studies of amorphous material surface reactions (2023) (0)
- First-Principles Screening and Evaluation of Sulfide Compounds for Multivalent Battery Cathode Applications (2016) (0)
- Phosphine-Stabilized Hidden Ground States in Gold Clusters Investigated via a Aun(PH3)m Database (2022) (0)
- Delithiation Mechanisms and the Surface Morphology of Lithium-Excess Li 2 MnO 3 Material (2016) (0)
- (Invited) Enhancing Oxygen Stability in High-Nickel Cobalt-Free Layered Oxide Cathode Materials By Three-Dimensional Targeted Doping (2020) (0)
- Contents list. (2017) (0)
- Piezoelectric Tensor Data (2018) (0)
- Structure and Dynamics of Polysul fi de Clusters in a Nonaqueous Solvent Mixture of 1 , 3-Dioxolane and 1 , 2-Dimethoxyethane (2019) (0)
- First-principles study of MnNiO$_{3}$ as an alkaline oxygen-evolution photocatalyst (2015) (0)
- Ab Initio Study of Thermodynamics of Fe and Spin Transitions in the Lower Mantle (2006) (0)
- Three-Dimensional Interconnected Piezoelectric Ceramic Foam Based Composites as Flexible , High-Performance Piezo / Pyroelectric Materials for Concurrent Mechanical and Thermal Energy Harvesting (2018) (0)
- Phase Diagram and Li Diffusion in Graphitic Carbon (2008) (0)
- First-Principles Study of Li Absorption in Single Layer Graphene, Few Layer Graphenes, and Bulk Graphite (2012) (0)
- A High-Throughput Computational Search for new Lithium-Ion Battery Cathode Materials (2010) (0)
- Oxygen-Retentive Coatings for High-Voltage Cathodes (2020) (0)
- Mapping Correlations in Li-Ion Battery Cathode Properties: Results from Thousands of Density Functional Theory Calculations (2010) (0)
- Ab Initio Prediction of the Size-Dependence of Nano-scale Platinum Dissolution in Water (2009) (0)
- Solvation Effects on the Dielectric Constant of 1 M LiPF6 in Ethylene Carbonate: Ethyl Methyl Carbonate 3:7 (2020) (0)
- Large-Scale Computational Screening of Novel Compounds for Carbon Capture (2014) (0)
- Lawrence Berkeley National Laboratory Recent Work Title Robust and synthesizable photocatalysts for CO 2 reduction : a data-driven materials discovery (2019) (0)
- UC Berkeley Previously Published Works Title Discovery and Characterization of a Pourbaix-Stable , 1 . 8 eV Direct Gap Bismuth Manganate (2017) (0)
- Tribological Properties of Fatty Acids in Nanometer-Sized Contacts of Different Adhesive Strength (2006) (0)
- (Battery Division Student Research Award Address Sponsored by Mercedes-Benz Research & Development) Investigating Anomalous Conductivity in Low Permittivity Electrolytes for Multivalent Battery Applications (2020) (0)
- (Digital) Ionic Conduction Mechanism and Design of Metal–Organic Framework Based Quasi-Solid-State Electrolytes (2022) (0)
- Accelerating materials design with first principles calculations and machine learning (2008) (0)
- High Throughput Approach to Accelerate Electrolyte Discovery for Batteries (2015) (0)
- A process for the preparation of 1,3,5-trinitrobenzene (1980) (0)
- ASPERA-3 ELS Measurements of Photoelectrons from Carbon Dioxide at Mars (2005) (0)
- A representation-independent electronic charge density database for crystalline materials (2021) (0)
- Design Strategies for Multivalent Energy Dense Cathode Materials (2016) (0)
- (Invited) Computational Design of Electrolytes for Lithium-Ion Batteries (2015) (0)
- High-Throughput Computational Search for new Li-ion Battery Cathode Materials (2009) (0)
- First-Principles Calculations Study On the Electrochemical Activity and Structural Stability of the Li2MnO3 (2013) (0)
- Title Dynamic Control of Optical Response in Layered Metal Chalcogenide Nanoplates Permalink (2016) (0)
- ependent electrochemical properties and structural analysis of a simple magnesium electrolyte : magnesium bis ( tri fl uoromethane sulfonyl ) imide in diglyme † (2016) (0)
- Data-Driven Investigation of Tellurium-Containing Semiconductors for CO2 Reduction: Trends in Adsorption and Scaling Relations (2022) (0)
- High-throughput discovery of electrochemically stable photocatalysts for oxygen evolution (2016) (0)
- Direct Mechanochemical Synthesis, Phase Stability, and Electrochemical Performance of α-NaFeO2. (2023) (0)
- (Invited) The Materials Project: Milestones, Challenges, and Opportunities in High-Throughput Computational Materials Science (2017) (0)
- Correction (2019) (0)
- Generating a database of predicted ground-state magnetic orderings of inorganic crystalline materials suitable for high-throughput screening applications (2020) (0)
- First-principles evaluation of multi-valent cation insertion into orthorhombic V[subscript 2]O[subscript 5] (2015) (0)
- Localized High-Concentration Electrolytes for Multivalent Anode Batteries (2022) (0)
- compounds as multivalent battery cathodes: A systematic evaluation based on ab calculations (2015) (0)
- Li-ion Battery Electrode Materials Design from First-Principles Calculations (2011) (0)
- Surfaces of Electrode Material in Equilibrium with Water from First Principles (2010) (0)
- (Invited) Computational Materials Design and Data Dissemination Through the Materials Project (2021) (0)
- Origin of Disorder Tolerance in Piezoelectric Materials and Design of Novel Polar Systems (2019) (0)
- Invited) Elucidation of Lithiation Process As a Function of Structural and Chemical Transformations in Li2MnO3 (2016) (0)
- Origins of the DC-Resistance Increase in HCMR TM Cathodes (2015) (0)
- Designing Materials for our Energy Future (2008) (0)
- Correction to Benchmarking Coordination Number Prediction Algorithms on Inorganic Crystal Structures. (2021) (0)
- Materials Data on Fe3RhN (SG:221) by Materials Project (2016) (0)
- Crystal Toolkit: A Web App Framework to Improve Usability and Accessibility of Materials Science Research Algorithms (2023) (0)
- Livskvalitet hos personer med demenssjukdom (2011) (0)
- Structure Defect Property Relationships in Binary Intermetallics (2015) (0)
- Composition Dependence of Pressure-Induced Spin Transitions in the (Mg,Fe)SiO3 Perovskite and (Mg,Fe)O Rocksalt System (2006) (0)
- Materials Data on Ba3MgIr2O9 (SG:194) by Materials Project (2016) (0)
- Title Surface Morphology and Surface Stability against Oxygen Loss of the Lithium-Excess Li 2 MnO 3 Cathode Material as a Function of Lithium Concentration Permalink (2016) (0)
- Invited) Design and Realization of New Thermochemically Active Materials (2017) (0)
- Materials Data on MgAlAg2 (SG:225) by Materials Project (2016) (0)
- Materials Data on Hf2SbP (SG:194) by Materials Project (2016) (0)
- Exploring the Morphotropic Phase Boundary in Epitaxial PbHf1–xTixO3 Thin Films (2022) (0)
- Ab Initio Study of Li Interaction with Graphene, Multi-Layer Graphene and Graphite Relevant for Li-Ion Electrode Materials (2012) (0)
- Lawrence Berkeley National Laboratory Recent Work Title Mechanistic insights into chemical and photochemical transformations of bismuth vanadate (2016) (0)
- Materials Data on U3Si (SG:221) by Materials Project (2016) (0)
- Materials Data on PrHo3 (SG:221) by Materials Project (2016) (0)
- Author Correction: Active learning for accelerated design of layered materials (2022) (0)
- Materials Data on Ac2SiCu (SG:225) by Materials Project (2016) (0)
- Materials Data on Sc3TaO7 (SG:67) by Materials Project (2014) (0)
- SI2-SSI Collaborative Research: A Computational Materials Data and Design Environment (2018) (0)
- Materials Data on V3Cu (SG:225) by Materials Project (2016) (0)
- Extracting Structured Seed-Mediated Gold Nanorod Growth Procedures from Literature with GPT-3 (2023) (0)
- Materials Data on HoP (SG:221) by Materials Project (2016) (0)
- Materials Data on PNCl2 (SG:19) by Materials Project (2014) (0)
- OPTIMADE, an API for exchanging materials data (2021) (0)
- Applying Reconfigurable Networks of Charge-Transporting Polycyclic Aromatic Hydrocarbons to Problems in Energy Storage (2015) (0)
- Materials Data on TiS4(NCl)5 (SG:14) by Materials Project (2016) (0)
- Materials Data on ThV4O12 (SG:142) by Materials Project (2014) (0)
- Retrieval of equivalent currents by the use of an integral representation and the extinction theorem --- radome applications (2010) (0)
- Materials Data on ErCd (SG:221) by Materials Project (2016) (0)
- Materials Data on LiZrRh2 (SG:225) by Materials Project (2016) (0)
- Usage of a surface integral representation to reconstruct equivalent currents - with radome applications (2005) (0)
- Opening the Science Gateway: Lessons from the Materials Project Workshop (2018) (0)
- Conversion Reaction Cathodes By First Principles Methods (2008) (0)
- Computational prediction of new auxetic materials (2017) (0)
- High-throughput ab initio computations for materials discovery and the Materials project Database (2012) (0)
- Matériaux d'électrode pour batteries au magnésium (2011) (0)
- Theory-Guided Exploration of the Sr 2 Nb 2 O 7 System for Increased Dielectric and Piezoelectric Properties and Synthesis of Vanadium-Alloyed Sr 2 Nb 2 O 7 (2022) (0)
- PHYSICAL REVIEW MATERIALS 4, 085401 (2020) Trigonal polymorph of Li2MnO3 (2020) (0)
- Anomalous metal segregation in lithium-rich material provides design rules for stable cathode in lithium-ion battery (2019) (0)
- Alleviating oxygen evolution from Li-excess oxide materials through theory-guided surface protection (2018) (0)
- as multivalent battery cathodes : a systematic evaluation based on ab initio calculations † (2015) (0)
- (Invited) Insights into Solvation, Dynamics and Stability of Electrolytes for the Design of Novel Multivalent Systems from Coupled Molecular Dynamics and First-Principles Modeling (2015) (0)
- Designing transparent conductors using forbidden optical transitions (2023) (0)
- Enabling Circular Polymer Chemistry Through Computation (2020) (0)
- Electrical Energy Storage Factual Status Document: Resource Document for the Workshop on Basic Research Needs for Next Generation Electrical Energy Storage, March 2017 (2017) (0)
- Title PyDII : A python framework for computing equilibrium intrinsic point defect concentrations and extrinsic solute site preferences in intermetallic compounds Permalink (2015) (0)
- MAELAS 2.0: A new version of a computer program for the calculation of magneto-elastic properties (2021) (0)
- Comparison of the Tetrahedron Method to Smearing Methods for the Electronic Density of States (2021) (0)
- Density Functional Theory assessment of the lithiation thermodynamics and phase evolution in Si-based amorphous binary alloys (2022) (0)
- A New Approach to Predict the Structure of Alloys (2003) (0)
- The surface properties of elemental crystalline solids (2018) (0)
- Two-Dimensional Phases of Robust CO2 Reduction Photocatalysts (2019) (0)
- Insights into the Solvation Structure of Multi-Valent Ions for Multivalent Battery Applications (2014) (0)
- First-Principles Study of the Ionic Ordering in LixNi0.5Mn1.5O4 (2012) (0)
- Structural and Chemical Transformations in Li2MnO3 (2014) (0)
- Soft X-ray Spectroscopy for Understanding the Cycling Mechanism of Novel Lithium-ion Batteries (2014) (0)
- A Robust Computational Framework for High-Throughput Density Functional Theory Calculations for Electrochemical Applications (2020) (0)
- Unbiased Identification of Optimal Chemical Pathways in Electrochemical Reaction Cascades (2020) (0)
- (Invited) Approaches to Understanding and Predicting the Stability of Liquid Electrolytes and the Early Formation of the Solid-Liquid Electrolyte Interphase (2020) (0)
- Correction: The solvation structure, transport properties and reduction behavior of carbonate-based electrolytes of lithium-ion batteries (2022) (0)
- Mitigating the High-Charge Detrimental Phase Transformation in LiNiO2 Using Doping Engineering (2023) (0)
- Prospects for Employing Lithium Copper Phosphates as High-Voltage Li-Ion Cathodes (2021) (0)
- Template-free reaction networks enable predictive and automated analysis of complex electrochemical reaction cascades (2021) (0)
- Towards a Mechanistic Explanation for Solid Electrolyte Interphase Formation in Lithium-Ion Batteries (2022) (0)
- Non-encapsulation approach for high-performance Li–S batteries through controlled nucleation and growth (2017) (0)
- Batteries Annual Progress Report (FY2019) (2020) (0)
- Tin Metal Improves the Lithiation Kinetics of High-Capacity Silicon Anodes (2023) (0)
- A General Lattice and Basis Formalism Enabling Efficient and Discretized Exploration of Crystallographic Phase Space (2022) (0)
- GPS for the SEI: Charting Electrochemical Mechanisms with Reaction Networks (2022) (0)
- Theory-Guided Exploration of the Sr2Nb2O7 System for Increased Dielectric and Piezoelectric Properties and Synthesis of Vanadium-Alloyed Sr2Nb2O7 (2022) (0)
- Materials design principles of amorphous cathode coatings for lithium-ion battery applications (2022) (0)
- SolvationAnalysis: A Python toolkit for understanding liquid solvation structure in classical molecular dynamics simulations (2023) (0)
- A symmetry-based approach to reciprocal space path selection in band structure calculations (2020) (0)
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