| 1 | A dynamically bare metal interface enables reversible magnesium electrodeposition at 50 mAh cm−2 | 25.7 | 41 | Citations (PDF) |
| 2 | A Cellular Automaton Simulation for Predicting Phase Evolution in Solid-State Reactions | 6.7 | 4 | Citations (PDF) |
| 3 | Evaluating Material Design Principles for Calcium-Ion Mobility in Intercalation Cathodes | 6.7 | 2 | Citations (PDF) |
| 4 | Systematic softening in universal machine learning interatomic potentials | 10.7 | 120 | Citations (PDF) |
| 5 | Mechanisms Underpinning Heterogeneous Deconstruction of Circular Polymers: Insight from Magnetic Resonance Methodologies | 5.0 | 3 | Citations (PDF) |
| 6 | Circularity in polydiketoenamine thermoplastics via control over reactive chain conformation | 10.9 | 4 | Citations (PDF) |
| 7 | Elucidating Gas Reduction Effects of Organosilicon Additives in Lithium-Ion Batteries | 15.0 | 5 | Citations (PDF) |
| 8 | Noncollinear ground states of solids with a source-free exchange correlation functional | 3.4 | 2 | Citations (PDF) |
| 9 | Designing Advanced Electrolytes for High‐Voltage High‐Capacity Disordered Rocksalt Cathodes | 11.5 | 6 | Citations (PDF) |
| 10 | HEPOM: Using Graph Neural Networks for the Accelerated Predictions of Hydrolysis Free Energies in Different pH Conditions | 4.5 | 1 | Citations (PDF) |
| 11 | Systematic computational study of oxide adsorption properties for applications in photocatalytic CO2 reduction | 1.7 | 2 | Citations (PDF) |
| 12 | Delineating the Impact of Diluent on High‐Concentration Electrolytes for Developing High‐Voltage LiNi
0.5
Mn
1.5
O
4
Spinel Cathode | 11.5 | 9 | Citations (PDF) |
| 13 | Machine learned potential for high-throughput phonon calculations of metal—organic frameworks | 10.7 | 18 | Citations (PDF) |
| 14 | Interplay between electron localization, magnetic order, and Jahn-Teller distortion dictates
LiMnO
2
phase stability | 3.4 | 7 | Citations (PDF) |
| 15 | A framework to evaluate machine learning crystal stability predictions | 15.7 | 122 | Citations (PDF) |
| 16 | Structural origin of disorder-induced ion conduction in NaFePO
4
cathode materials | 9.3 | 5 | Citations (PDF) |
| 17 | Atomate2: modular workflows for materials science | 4.5 | 34 | Citations (PDF) |
| 18 | Ab Initio Insights to Metal Passivation: Diffusion and Defect Formation in Amorphous Zirconia and Alumina | 3.1 | 2 | Citations (PDF) |
| 19 | Resin-to-Resin Circularity in Chemical Recycling of Dicyclopentadiene-Based Cycloolefin Resins | 15.0 | 14 | Citations (PDF) |
| 20 | ZnGa2Te4 thin-film absorbers for photoelectrochemical CO2 reduction | 9.3 | 1 | Citations (PDF) |
| 21 | Machine learning of 27Al NMR electric field gradient tensors for crystalline structures from DFT | 3.4 | 3 | Citations (PDF) |
| 22 | Toward High-Voltage Cathodes for Zinc-Ion Batteries: Discovery Pipeline and Material Design Rules | 6.7 | 2 | Citations (PDF) |
| 23 | Solvation Effects on the Dielectric Constant of 1 M LiPF6 in Ethylene Carbonate: Ethyl Methyl Carbonate 3:7 | 13.9 | 23 | Citations (PDF) |
| 24 | A rapid lithium-ion cathode discovery pipeline and its exemplary application | 4.0 | 5 | Citations (PDF) |
| 25 | Circular Polydiketoenamine Elastomers with Exceptional Creep Resistance via Multivalent Cross-Linker Design | 9.2 | 18 | Citations (PDF) |
| 26 | A weakly ion pairing electrolyte designed for high voltage magnesium batteries | 30.8 | 83 | Citations (PDF) |
| 27 | Selective Synthesis of Defect-Rich LaMnO3 by Low-Temperature Anion Cometathesis | 4.6 | 4 | Citations (PDF) |
| 28 | A Critical Analysis of Chemical and Electrochemical Oxidation Mechanisms in Li-Ion Batteries | 4.2 | 25 | Citations (PDF) |
| 29 | CoeffNet
: predicting activation barriers through a chemically-interpretable, equivariant and physically constrained graph neural network | 7.1 | 14 | Citations (PDF) |
| 30 | High-throughput determination of Hubbard
U
and Hund
J
values for transition metal oxides via the linear response formalism | 2.7 | 89 | Citations (PDF) |
| 31 | Mechanistically Guided Materials Chemistry: Synthesis of Ternary Nitrides, CaZrN2 and CaHfN2 | 15.0 | 17 | Citations (PDF) |
| 32 | An equivariant graph neural network for the elasticity tensors of all seven crystal systems | 4.5 | 31 | Citations (PDF) |
| 33 | Structured information extraction from scientific text with large language models | 13.7 | 582 | Citations (PDF) |
| 34 | Complete miscibility of immiscible elements at the nanometre scale | 32.2 | 58 | Citations (PDF) |
| 35 | Crystallographic map: A general lattice and basis formalism enabling efficient and discretized exploration of crystallographic phase space | 2.7 | 1 | Citations (PDF) |
| 36 | Oxygen Transport through Amorphous Cathode Coatings in Solid-State Batteries | 6.7 | 12 | Citations (PDF) |
| 37 | The Role of Alkalis in Orchestrating Uranyl‐Peroxide Reactivity Leading to Direct Air Capture of Carbon Dioxide | 3.4 | 7 | Citations (PDF) |
| 38 | Switching the spin cycloid in BiFeO3 with an electric field | 13.7 | 59 | Citations (PDF) |
| 39 | Deconvolution and Analysis of the
1
H NMR Spectra of Crude Reaction Mixtures | 4.5 | 14 | Citations (PDF) |
| 40 | Developments and applications of the OPTIMADE API for materials discovery, design, and data exchange | 4.5 | 42 | Citations (PDF) |
| 41 | First-Principles and Experimental Investigation of ABO4 Zircons as Calcium Intercalation Cathodes | 6.7 | 8 | Citations (PDF) |
| 42 | Alkali‐Ion‐Assisted Activation of ε‐VOPO4 as a Cathode Material for Mg‐Ion Batteries | 12.6 | 11 | Citations (PDF) |
| 43 | Solubilities of Ethylene and Carbon Dioxide Gases in Lithium-Ion Battery Electrolyte | 2.2 | 5 | Citations (PDF) |
| 44 | pylattica: a package for prototyping lattice models in
chemistry and materials science | 2.1 | 1 | Citations (PDF) |
| 45 | Gold–Thiolate Nanocluster Dynamics and Intercluster Reactions Enabled by a Machine Learned Interatomic Potential | 15.3 | 28 | Citations (PDF) |
| 46 | Computational Analysis of Ion Clustering Statistics in Liquid Battery Electrolytes | 0.0 | 0 | Citations (PDF) |
| 47 | Mechanochemically accelerated deconstruction of chemically recyclable plastics | 10.9 | 20 | Citations (PDF) |
| 48 | Easy yield mapping for precision agriculture | 1.1 | 1 | Citations (PDF) |
| 49 | Voltage Mining for (De)lithiation-Stabilized Cathodes and a Machine Learning Model for Li-Ion Cathode Voltage | 8.0 | 5 | Citations (PDF) |
| 50 | RNMC: kinetic Monte Carlo implementations for complex reaction networks | 2.1 | 8 | Citations (PDF) |
| 51 | The ab initio non-crystalline structure database: empowering machine learning to decode diffusivity | 10.7 | 18 | Citations (PDF) |
| 52 | (Invited) Prediction of Electrode-Electrolyte Degradation through First-Principles and Data-Driven Reaction Networks | 0.0 | 0 | Citations (PDF) |
| 53 | Voltage Mining for (De)Lithiation-Stabilized Cathodes and a Machine-Learning Model for Li-Ion Cathode Voltage | 0.0 | 0 | Citations (PDF) |
| 54 | Predictive stochastic analysis of massive filter-based electrochemical reaction networks | 4.5 | 26 | Citations (PDF) |
| 55 | Elementary Decomposition Mechanisms of Lithium Hexafluorophosphate in Battery Electrolytes and Interphases | 17.0 | 206 | Citations (PDF) |
| 56 | Spatially resolved structural order in low-temperature liquid electrolyte | 10.9 | 35 | Citations (PDF) |
| 57 | Phosphine-Stabilized Hidden Ground States in Gold Clusters Investigated via a Au
n
(PH
3
)
m
Database | 15.3 | 9 | Citations (PDF) |
| 58 | Free-atom-like d states beyond the dilute limit of single-atom alloys | 7.1 | 35 | Citations (PDF) |
| 59 | Digital Soil Mapping of Cadmium: Identifying Arable Land for Producing Winter Wheat with Low Concentrations of Cadmium | 3.0 | 7 | Citations (PDF) |
| 60 | Direct Mechanochemical Synthesis, Phase Stability, and Electrochemical Performance of α-NaFeO2 | 4.6 | 14 | Citations (PDF) |
| 61 | COVIDScholar: An automated COVID-19 research aggregation and analysis platform | 2.3 | 11 | Citations (PDF) |
| 62 | Machine Learning Full NMR Chemical Shift Tensors of Silicon Oxides with Equivariant Graph Neural Networks | 2.5 | 29 | Citations (PDF) |
| 63 | Tin Metal Improves the Lithiation Kinetics of High-Capacity Silicon Anodes | 6.7 | 17 | Citations (PDF) |
| 64 | Variable Amine Spacing Determines Depolymerization Rate in Polydiketoenamines | 15.0 | 22 | Citations (PDF) |
| 65 | A method to computationally screen for tunable properties of crystalline alloys | 5.3 | 5 | Citations (PDF) |
| 66 | Rational Design of Fluorinated Electrolytes for Low Temperature Lithium‐Ion Batteries | 22.5 | 138 | Citations (PDF) |
| 67 | SolvationAnalysis: A Python toolkit for understanding
liquid solvation structure in classical molecular dynamics
simulations | 2.1 | 10 | Citations (PDF) |
| 68 | Enabling automated high-throughput Density Functional Theory studies of amorphous material surface reactions | 3.2 | 3 | Citations (PDF) |
| 69 | Mitigating the High-Charge Detrimental Phase Transformation in LiNiO2 Using Doping Engineering | 17.0 | 32 | Citations (PDF) |
| 70 | High-throughput calculations of charged point defect properties with semi-local density functional theory—performance benchmarks for materials screening applications | 10.7 | 48 | Citations (PDF) |
| 71 | Assessing the Accuracy of Density Functional Approximations for Predicting Hydrolysis Reaction Kinetics | 5.1 | 13 | Citations (PDF) |
| 72 | Modernist materials synthesis: Finding thermodynamic shortcuts with hyperdimensional chemistry | 2.5 | 15 | Citations (PDF) |
| 73 | Enabling selective zinc-ion intercalation by a eutectic electrolyte for practical anodeless zinc batteries | 13.7 | 272 | Citations (PDF) |
| 74 | Topological graph-based analysis of solid-state ion migration | 10.7 | 13 | Citations (PDF) |
| 75 | Chemical Reaction Networks Explain Gas Evolution Mechanisms in Mg-Ion Batteries | 15.0 | 37 | Citations (PDF) |
| 76 | Novel Structural Motif To Promote Mg-Ion Mobility: Investigating ABO4 Zircons as Magnesium Intercalation Cathodes | 8.0 | 12 | Citations (PDF) |
| 77 | Designing transparent conductors using forbidden optical transitions | 16.0 | 25 | Citations (PDF) |
| 78 | Zircon Structure as a Prototype Host for Fast Monovalent and Divalent Ionic Conduction | 6.7 | 8 | Citations (PDF) |
| 79 | A database of molecular properties integrated in the Materials Project | 4.5 | 27 | Citations (PDF) |
| 80 | Extracting structured seed-mediated gold nanorod growth procedures from scientific text with LLMs | 4.5 | 25 | Citations (PDF) |
| 81 | First-Principles Investigation of Doping Engineering Towards Mitigating Phase Transformation in LiNiO2 | 0.0 | 0 | Citations (PDF) |
| 82 | Assessing Thermodynamic Selectivity of Solid-State Reactions for the Predictive Synthesis of Inorganic Materials | 9.2 | 33 | Citations (PDF) |
| 83 | Oxygen Loss on Disordered Li-Excess, Mn-Rich Li-Ion Cathode Li2MnO2F through First-Principles Modeling | 6.7 | 5 | Citations (PDF) |
| 84 | Stability and synthesis across barium tin sulfide material space | 9.3 | 12 | Citations (PDF) |
| 85 | Calcium Cosalt Addition to Alter the Cation Solvation Structure and Enhance the Ca Metal Anode Performance | 3.1 | 16 | Citations (PDF) |
| 86 | (Invited) Data-Driven Design for Energy Materials | 0.0 | 3 | Citations (PDF) |
| 87 | Exploring the Pb1−xSrxHfO3 System and Potential for High Capacitive Energy Storage Density and Efficiency | 24.5 | 67 | Citations (PDF) |
| 88 | Improving machine learning performance on small chemical reaction data with unsupervised contrastive pretraining | 7.1 | 41 | Citations (PDF) |
| 89 | Performance comparison of
r
2
SCAN
and SCAN metaGGA density functionals for solid materials via an automated, high-throughput computational workflow | 2.7 | 104 | Citations (PDF) |
| 90 | Tuning the Solvation Structure in Aqueous Zinc Batteries to Maximize Zn-Ion Intercalation and Optimize Dendrite-Free Zinc Plating | 17.0 | 161 | Citations (PDF) |
| 91 | Concentration-dependent ion correlations impact the electrochemical behavior of calcium battery electrolytes | 2.7 | 26 | Citations (PDF) |
| 92 | Additive‐Free, Low‐Temperature Crystallization of Stable α‐FAPbI3 Perovskite | 24.5 | 164 | Citations (PDF) |
| 93 | Understanding the Role of SEI Layer in Low-Temperature Performance of Lithium-Ion Batteries | 8.0 | 92 | Citations (PDF) |
| 94 | Toward a Mechanistic Model of Solid–Electrolyte Interphase Formation and Evolution in Lithium-Ion Batteries | 17.0 | 133 | Citations (PDF) |
| 95 | Quantifying the advantage of domain-specific pre-training on named entity recognition tasks in materials science | 5.3 | 136 | Citations (PDF) |
| 96 | Role of disorder in the synthesis of metastable zinc zirconium nitrides | 2.7 | 32 | Citations (PDF) |
| 97 | Reaction Selectivity in Cometathesis: Yttrium Manganese Oxides | 6.7 | 6 | Citations (PDF) |
| 98 | High-throughput predictions of metal–organic framework electronic properties: theoretical challenges, graph neural networks, and data exploration | 10.7 | 174 | Citations (PDF) |
| 99 | How to analyse a density of states | 5.2 | 143 | Citations (PDF) |
| 100 | Ionic Conduction Mechanism and Design of Metal–Organic Framework Based Quasi-Solid-State Electrolytes | 15.0 | 118 | Citations (PDF) |
| 101 | GPS for the SEI: Charting Electrochemical Mechanisms with Reaction Networks | 0.0 | 0 | Citations (PDF) |
| 102 | Towards a Mechanistic Explanation for Solid Electrolyte Interphase Formation in Lithium-Ion Batteries | 0.0 | 1 | Citations (PDF) |
| 103 | Circularity in mixed-plastic chemical recycling enabled by variable rates of polydiketoenamine hydrolysis | 10.9 | 74 | Citations (PDF) |
| 104 | Zinc Titanium Nitride Semiconductor toward Durable Photoelectrochemical Applications | 15.0 | 37 | Citations (PDF) |
| 105 | Room-Temperature Calcium Plating and Stripping Using a Perfluoroalkoxyaluminate Anion Electrolyte | 3.1 | 32 | Citations (PDF) |
| 106 | Data-Driven Investigation of Tellurium-Containing Semiconductors for CO2 Reduction: Trends in Adsorption and Scaling Relations | 3.1 | 4 | Citations (PDF) |
| 107 | Persona of Transition Metal Ions in Solids: A Statistical Learning on Local Structures of Transition Metal Oxides | 12.6 | 23 | Citations (PDF) |
| 108 | Screening of bimetallic electrocatalysts for water purification with machine learning | 2.8 | 16 | Citations (PDF) |
| 109 | Density functional theory assessment of the lithiation thermodynamics and phase evolution in si-based amorphous binary alloys | 18.1 | 14 | Citations (PDF) |
| 110 | Equilibrium Particle Shape and Surface Chemistry of Disordered Li-Excess, Mn-Rich Li-ion Cathodes through First-Principles Modeling | 6.7 | 11 | Citations (PDF) |
| 111 | Expanding the Material Search Space for Multivalent Cathodes | 8.0 | 21 | Citations (PDF) |
| 112 | Theory-Guided Exploration of the Sr2Nb2O7 System for Increased Dielectric and Piezoelectric Properties and Synthesis of Vanadium-Alloyed Sr2Nb2O7 | 6.7 | 6 | Citations (PDF) |
| 113 | A flexible and scalable scheme for mixing computed formation energies from different levels of theory | 10.7 | 46 | Citations (PDF) |
| 114 | Materials design principles of amorphous cathode coatings for lithium-ion battery applications | 9.3 | 35 | Citations (PDF) |
| 115 | Exploring the Morphotropic Phase Boundary in Epitaxial PbHf1–xTixO3 Thin Films | 6.7 | 9 | Citations (PDF) |
| 116 | A representation-independent electronic charge density database for crystalline materials | 5.7 | 15 | Citations (PDF) |
| 117 | Big Data in a Nano World: A Review on Computational, Data-Driven Design of Nanomaterials Structures, Properties, and Synthesis | 15.3 | 71 | Citations (PDF) |
| 118 | (Digital) Ionic Conduction Mechanism and Design of Metal–Organic Framework Based Quasi-Solid-State Electrolytes | 0.0 | 0 | Citations (PDF) |
| 119 | (Invited) Towards First-Principles Prediction of Early SEI Formation | 0.0 | 0 | Citations (PDF) |
| 120 | Expanding the Materials Search Space for Multivalent Cathodes | 0.0 | 0 | Citations (PDF) |
| 121 | Reductive Decomposition Kinetics and Thermodynamics That Govern the Design of Fluorinated Alkoxyaluminate/Borate Salts for Mg-Ion and Ca-Ion Batteries | 3.1 | 18 | Citations (PDF) |
| 122 | Promises and Challenges of Next-Generation “Beyond Li-ion” Batteries for Electric Vehicles and Grid Decarbonization | 52.5 | 1,541 | Citations (PDF) |
| 123 | A chemically consistent graph architecture for massive reaction networks applied to solid-electrolyte interphase formation | 7.1 | 59 | Citations (PDF) |
| 124 | Benchmarking Coordination Number Prediction Algorithms on Inorganic Crystal Structures | 4.6 | 84 | Citations (PDF) |
| 125 | Metastable Ta2N3 with highly tunable electrical conductivity via oxygen incorporation | 10.2 | 21 | Citations (PDF) |
| 126 | The solvation structure, transport properties and reduction behavior of carbonate-based electrolytes of lithium-ion batteries | 7.1 | 130 | Citations (PDF) |
| 127 | Evaluating Materials Design Parameters of Hole-Selective Contacts for Silicon Heterojunction Solar Cells | 2.0 | 18 | Citations (PDF) |
| 128 | Quantifying Species Populations in Multivalent Borohydride Electrolytes | 2.7 | 28 | Citations (PDF) |
| 129 | Efficient calculation of carrier scattering rates from first principles | 13.7 | 609 | Citations (PDF) |
| 130 | Lowering Ternary Oxide Synthesis Temperatures by Solid-State Cometathesis Reactions | 6.7 | 19 | Citations (PDF) |
| 131 | A graph-based network for predicting chemical reaction pathways in solid-state materials synthesis | 13.7 | 98 | Citations (PDF) |
| 132 | Prospects for Employing Lithium Copper Phosphates as High-Voltage Li-Ion Cathodes | 3.1 | 0 | Citations (PDF) |
| 133 | Database of ab initio L-edge X-ray absorption near edge structure | 5.7 | 47 | Citations (PDF) |
| 134 | Advancing Electrolyte Solution Chemistry and Interfacial Electrochemistry of Divalent Metal Batteries | 2.9 | 28 | Citations (PDF) |
| 135 | Automated Adsorption Workflow for Semiconductor Surfaces and the Application to Zinc Telluride | 4.5 | 16 | Citations (PDF) |
| 136 | A framework for quantifying uncertainty in DFT energy corrections | 3.4 | 143 | Citations (PDF) |
| 137 | Insight into SEI Growth in Li-Ion Batteries using Molecular Dynamics and Accelerated Chemical Reactions | 3.1 | 66 | Citations (PDF) |
| 138 | Quantum chemical calculations of lithium-ion battery electrolyte and interphase species | 5.7 | 56 | Citations (PDF) |
| 139 | Effective Local Geometry Descriptor for 29Si NMR Q4 Anisotropy | 3.1 | 8 | Citations (PDF) |
| 140 | OPTIMADE, an API for exchanging materials data | 5.7 | 102 | Citations (PDF) |
| 141 | Transport Phenomena in Low Temperature Lithium-Ion Battery Electrolytes | 3.1 | 80 | Citations (PDF) |
| 142 | Role of Fluorine in Chemomechanics of Cation-Disordered Rocksalt Cathodes | 6.7 | 19 | Citations (PDF) |
| 143 | Silicon Anodes with Improved Calendar Life Enabled By Multivalent Additives | 22.5 | 55 | Citations (PDF) |
| 144 | Data-Driven Prediction of Formation Mechanisms of Lithium Ethylene Monocarbonate with an Automated Reaction Network | 15.0 | 69 | Citations (PDF) |
| 145 | Band Edge Energy Tuning through Electronic Character Hybridization in Ternary Metal Vanadates | 6.7 | 12 | Citations (PDF) |
| 146 | Selectivity in Yttrium Manganese Oxide Synthesis via Local Chemical Potentials in Hyperdimensional Phase Space | 15.0 | 42 | Citations (PDF) |
| 147 | Synthesis of model sodium sulfide films | 1.8 | 8 | Citations (PDF) |
| 148 | BonDNet: a graph neural network for the prediction of bond dissociation energies for charged molecules | 7.1 | 89 | Citations (PDF) |
| 149 | Aqueous Stability of Zirconium Clusters, Including the Zr(IV) Hexanuclear Hydrolysis Complex [Zr6O4(OH)4(H2O)24]12+, from Density Functional Theory | 4.6 | 14 | Citations (PDF) |
| 150 | A Theoretical Model for Computing Freezing Point Depression of Lithium-Ion Battery Electrolytes | 3.1 | 13 | Citations (PDF) |
| 151 | Conformational Entropy as a Means to Control the Behavior of Poly(diketoenamine) Vitrimers In and Out of Equilibrium | 1.4 | 7 | Citations (PDF) |
| 152 | Conformational Entropy as a Means to Control the Behavior of Poly(diketoenamine) Vitrimers In and Out of Equilibrium | 14.4 | 93 | Citations (PDF) |
| 153 | Grain boundary properties of elemental metals | 8.7 | 255 | Citations (PDF) |
| 154 | Reversible Electrochemical Interface of Mg Metal and Conventional Electrolyte Enabled by Intermediate Adsorption | 17.0 | 89 | Citations (PDF) |
| 155 | The Abinitproject: Impact, environment and recent developments | 7.5 | 687 | Citations (PDF) |
| 156 | The lithiation process and Li diffusion in amorphous SiO2 and Si from first-principles | 5.3 | 115 | Citations (PDF) |
| 157 | Enumeration as a Tool for Structure Solution: A Materials Genomic Approach to Solving the Cation-Ordered Structure of Na3V2(PO4)2F3 | 6.7 | 16 | Citations (PDF) |
| 158 | Onsager Transport Coefficients and Transference Numbers in Polyelectrolyte Solutions and Polymerized Ionic Liquids | 5.0 | 89 | Citations (PDF) |
| 159 | Li5VF4(SO4)2: A Prototype High-Voltage Li-Ion Cathode | 8.0 | 5 | Citations (PDF) |
| 160 | Evaluation of Amorphous Oxide Coatings for High-Voltage Li-Ion Battery Applications Using a First-Principles Framework | 8.0 | 43 | Citations (PDF) |
| 161 | First-principles study of CaB
12
H
12
as a potential solid-state conductor for Ca | 2.7 | 12 | Citations (PDF) |
| 162 | Two-dimensional forms of robust CO2 reduction photocatalysts | 7.8 | 30 | Citations (PDF) |
| 163 | An improved symmetry-based approach to reciprocal space path selection in band structure calculations | 10.7 | 109 | Citations (PDF) |
| 164 | A charge-density-based general cation insertion algorithm for generating new Li-ion cathode materials | 10.7 | 43 | Citations (PDF) |
| 165 | Defect-Accommodating Intermediates Yield Selective Low-Temperature Synthesis of YMnO3 Polymorphs | 4.6 | 27 | Citations (PDF) |
| 166 | High-throughput search for magnetic and topological order in transition metal oxides | 10.9 | 60 | Citations (PDF) |
| 167 | Enhancing surface oxygen retention through theory-guided doping selection in Li1−xNiO2 for next-generation lithium-ion batteries | 9.3 | 77 | Citations (PDF) |
| 168 | Machine Learning for Materials Scientists: An Introductory Guide toward Best Practices | 6.7 | 429 | Citations (PDF) |
| 169 | Sputtered p-Type CuxZn1–xS Back Contact to CdTe Solar Cells | 5.4 | 14 | Citations (PDF) |
| 170 | Enabling materials informatics for 29Si solid-state NMR of crystalline materials | 10.7 | 24 | Citations (PDF) |
| 171 | Incorporating Electronic Information into Machine Learning Potential Energy Surfaces via Approaching the Ground-State Electronic Energy as a Function of Atom-Based Electronic Populations | 5.1 | 80 | Citations (PDF) |
| 172 | Energy storage emerging: A perspective from the Joint Center for Energy Storage Research | 7.5 | 319 | Citations (PDF) |
| 173 | A Review on Challenges and Successes in Atomic-Scale Design of Catalysts for Electrochemical Synthesis of Hydrogen Peroxide | 12.4 | 490 | Citations (PDF) |
| 174 | The critical role of configurational flexibility in facilitating reversible reactive metal deposition from borohydride solutions | 9.3 | 52 | Citations (PDF) |
| 175 | Intrinsic chemical reactivity of solid-electrolyte interphase components in silicon–lithium alloy anode batteries probed by FTIR spectroscopy | 9.3 | 85 | Citations (PDF) |
| 176 | Origin of Disorder Tolerance in Piezoelectric Materials and Design of Polar Systems | 6.7 | 6 | Citations (PDF) |
| 177 | Combinatorial screening yields discovery of 29 metal oxide photoanodes for solar fuel generation | 9.3 | 18 | Citations (PDF) |
| 178 | Tunable valleytronics with symmetry-retaining high polarization degree in SnSxSe1−x model system | 3.0 | 11 | Citations (PDF) |
| 179 | Ion Pairing and Redissociaton in Low-Permittivity Electrolytes for Multivalent Battery Applications | 4.2 | 38 | Citations (PDF) |
| 180 | Butyltin Keggin Ion with a Rare Four-Coordinate Ca Center | 4.6 | 13 | Citations (PDF) |
| 181 | Aromaticity as a Guide to Planarity in Conjugated Molecules and Polymers | 3.1 | 22 | Citations (PDF) |
| 182 | Uncharted Waters: Super-Concentrated Electrolytes | 25.7 | 546 | Citations (PDF) |
| 183 | From Waste-Heat Recovery to Refrigeration: Compositional Tuning of Magnetocaloric Mn1+xSb | 6.7 | 27 | Citations (PDF) |
| 184 | propnet: A Knowledge Graph for Materials Science | 16.0 | 66 | Citations (PDF) |
| 185 | In-situ resonant band engineering of solution-processed semiconductors generates high performance n-type thermoelectric nano-inks | 13.7 | 37 | Citations (PDF) |
| 186 | Wide Band Gap Chalcogenide Semiconductors | 52.5 | 497 | Citations (PDF) |
| 187 | Trigonal polymorph of
Li2MnO3 | 2.7 | 3 | Citations (PDF) |
| 188 | ChemEnv
: a fast and robust coordination environment identification tool | 1.0 | 48 | Citations (PDF) |
| 189 | Rationalizing Calcium Electrodeposition Behavior by Quantifying Ethereal Solvation Effects on Ca
2+
Coordination in Well-Dissociated Electrolytes | 3.1 | 29 | Citations (PDF) |
| 190 | (Invited) Enhancing Oxygen Stability in High-Nickel Cobalt-Free Layered Oxide Cathode Materials By Three-Dimensional Targeted Doping | 0.0 | 0 | Citations (PDF) |
| 191 | Investigating Increasing Molar Conductivity in Low Permittivity Electrolytes for Multivalent Battery Applications | 0.0 | 0 | Citations (PDF) |
| 192 | A Robust Computational Framework for High-Throughput Density Functional Theory Calculations for Electrochemical Applications | 0.0 | 0 | Citations (PDF) |
| 193 | Unbiased Identification of Optimal Chemical Pathways in Electrochemical Reaction Cascades | 0.0 | 0 | Citations (PDF) |
| 194 | (Battery Division Student Research Award Address Sponsored by Mercedes-Benz Research & Development) Investigating Anomalous Conductivity in Low Permittivity Electrolytes for Multivalent Battery Applications | 0.0 | 0 | Citations (PDF) |
| 195 | Combining theory and experiment in lithium–sulfur batteries: Current progress and future perspectives | 14.0 | 355 | Citations (PDF) |
| 196 | High-throughput computation and evaluation of raman spectra | 5.7 | 28 | Citations (PDF) |
| 197 | Named Entity Recognition and Normalization Applied to Large-Scale Information Extraction from the Materials Science Literature | 4.5 | 261 | Citations (PDF) |
| 198 | High-throughput Computational Study of Halide Double Perovskite Inorganic Compounds | 6.7 | 177 | Citations (PDF) |
| 199 | Unsupervised word embeddings capture latent knowledge from materials science literature | 37.9 | 966 | Citations (PDF) |
| 200 | The influence of FEC on the solvation structure and reduction reaction of LiPF6/EC electrolytes and its implication for solid electrolyte interphase formation | 16.2 | 422 | Citations (PDF) |
| 201 | Unraveling the Nanoscale Heterogeneity of Solid Electrolyte Interphase Using Tip-Enhanced Raman SpectroscopyJoule, 2019, 3, 2001-2019 | 25.7 | 150 | Citations (PDF) |
| 202 | Transport in Superconcentrated LiPF6 and LiBF4/Propylene Carbonate Electrolytes | 17.0 | 161 | Citations (PDF) |
| 203 | Ion Association Constants for Lithium Ion Battery Electrolytes from First-Principles Quantum Chemistry | 3.1 | 8 | Citations (PDF) |
| 204 | Combinatorial Tuning of Structural and Optoelectronic Properties in Cu Zn1−S | 16.0 | 31 | Citations (PDF) |
| 205 | Robust and synthesizable photocatalysts for CO2 reduction: a data-driven materials discovery | 13.7 | 195 | Citations (PDF) |
| 206 | The existence and impact of persistent ferroelectric domains in MAPbI
3 | 10.9 | 103 | Citations (PDF) |
| 207 | High-throughput prediction of the ground-state collinear magnetic order of inorganic materials using Density Functional Theory | 10.7 | 136 | Citations (PDF) |
| 208 | Ion Transport and the True Transference Number in Nonaqueous Polyelectrolyte Solutions for Lithium Ion Batteries | 9.2 | 209 | Citations (PDF) |
| 209 | 2DMatPedia, an open computational database of two-dimensional materials from top-down and bottom-up approaches | 5.7 | 351 | Citations (PDF) |
| 210 | Widening Electrochemical Window of Mg Salt by Weakly Coordinating Perfluoroalkoxyaluminate Anion for Mg Battery Electrolyte | 3.1 | 78 | Citations (PDF) |
| 211 | Anisotropic work function of elemental crystals | 1.7 | 130 | Citations (PDF) |
| 212 | Elucidating Non-aqueous Solvent Stability and Associated Decomposition Mechanisms for Mg Energy Storage Applications From First-Principles | 3.5 | 56 | Citations (PDF) |
| 213 | Materials design of perovskite solid solutions for thermochemical applications | 30.8 | 160 | Citations (PDF) |
| 214 | Anomalous metal segregation in lithium-rich material provides design rules for stable cathode in lithium-ion battery | 13.7 | 82 | Citations (PDF) |
| 215 | Structure and Dynamics of Polysulfide Clusters in a Nonaqueous Solvent Mixture of 1,3-Dioxolane and 1,2-Dimethoxyethane | 6.7 | 80 | Citations (PDF) |
| 216 | Efficient Pourbaix diagrams of many-element compounds | 2.7 | 167 | Citations (PDF) |
| 217 | Solid Electrolyte Interphase on Native Oxide-Terminated Silicon Anodes for Li-Ion Batteries | 25.7 | 337 | Citations (PDF) |
| 218 | Regulating Ca2+ Electrolyte Transport and Stability for Calcium Metal Deposition | 0.0 | 0 | Citations (PDF) |
| 219 | Decoupling the Role of Anion and Solvent on Mg Electrodeposition Efficiency through Interfacial Speciation Determination | 0.0 | 0 | Citations (PDF) |
| 220 | Anomalous Segregation in Lithium-Rich Layered Oxide Uncovers New Theoretical Design Rule for Stable Cathode in Lithium-Ion Battery | 0.0 | 0 | Citations (PDF) |
| 221 | A Materials Genome Approach for Discovery of Novel Li-Ion Cathodes | 0.0 | 0 | Citations (PDF) |
| 222 | 25Mg NMR and computational modeling studies of the solvation structures and molecular dynamics in magnesium based liquid electrolytes | 16.2 | 44 | Citations (PDF) |
| 223 | The Interplay between Salt Association and the Dielectric Properties of Low Permittivity Electrolytes: The Case of LiPF6 and LiAsF6 in Dimethyl Carbonate | 3.1 | 61 | Citations (PDF) |
| 224 | Electrostatic Estimation of Intercalant Jump-Diffusion Barriers Using Finite-Size Ion Models | 4.2 | 18 | Citations (PDF) |
| 225 | Oxidation Protection with Amorphous Surface Oxides: Thermodynamic Insights from Ab Initio Simulations on Aluminum | 8.0 | 66 | Citations (PDF) |
| 226 | High-throughput density-functional perturbation theory phonons for inorganic materials | 5.7 | 199 | Citations (PDF) |
| 227 | Elucidating Solvation Structures for Rational Design of Multivalent Electrolytes—A Review | 7.3 | 90 | Citations (PDF) |
| 228 | Thermodynamic limit for synthesis of metastable inorganic materials | 10.9 | 383 | Citations (PDF) |
| 229 | Automated generation and ensemble-learned matching of X-ray absorption spectra | 10.7 | 108 | Citations (PDF) |
| 230 | Efficient Discovery of Optimal N-Layered TMDC Hetero-Structures | 0.9 | 6 | Citations (PDF) |
| 231 | Active learning for accelerated design of layered materials | 10.7 | 148 | Citations (PDF) |
| 232 | Garnet Electrolyte Surface Degradation and Recovery | 5.4 | 123 | Citations (PDF) |
| 233 | Investigation of Solvent Type and Salt Addition in High Transference Number Nonaqueous Polyelectrolyte Solutions for Lithium Ion Batteries | 5.0 | 39 | Citations (PDF) |
| 234 | Alleviating oxygen evolution from Li-excess oxide materials through theory-guided surface protection | 13.7 | 85 | Citations (PDF) |
| 235 | Rutile Alloys in the Mn–Sb–O System Stabilize Mn3+ To Enable Oxygen Evolution in Strong Acid | 12.4 | 143 | Citations (PDF) |
| 236 | Assessing High-Throughput Descriptors for Prediction of Transparent Conductors | 6.7 | 82 | Citations (PDF) |
| 237 | Mechanical Properties and Chemical Reactivity of LixSiOy Thin Films | 8.0 | 25 | Citations (PDF) |
| 238 | Harnessing the Materials Project for machine-learning and accelerated discovery | 4.1 | 25 | Citations (PDF) |
| 239 | Matminer: An open source toolkit for materials data mining | 3.2 | 928 | Citations (PDF) |
| 240 | Alkyltin clusters: the less symmetric Keggin isomers | 3.0 | 38 | Citations (PDF) |
| 241 | Enhanced Stability of the Carba-closo-dodecaborate Anion for High-Voltage Battery Electrolytes through Rational Design | 15.0 | 110 | Citations (PDF) |
| 242 | Evaluation of thermodynamic equations of state across chemistry and structure in the materials project | 10.7 | 67 | Citations (PDF) |
| 243 | High-throughput computational X-ray absorption spectroscopy | 5.7 | 132 | Citations (PDF) |
| 244 | Ab initio
calculation of thermal expansion with application to understanding Invar behavior in gum metal | 2.7 | 3 | Citations (PDF) |
| 245 | Electrochemical Stability of Closo-Carborane Anions and Their Impact on Cathode Interfacial Properties | 0.0 | 0 | Citations (PDF) |
| 246 | High-throughput screening of inorganic compounds for the discovery of novel dielectric and optical materials | 5.7 | 240 | Citations (PDF) |
| 247 | Investigating the Intercalation Chemistry of Alkali Ions in Fluoride Perovskites | 6.7 | 61 | Citations (PDF) |
| 248 | Solar fuels photoanode materials discovery by integrating high-throughput theory and experiment | 7.5 | 184 | Citations (PDF) |
| 249 | Odyssey of Multivalent Cathode Materials: Open Questions and Future Challenges | 52.5 | 1,131 | Citations (PDF) |
| 250 | Materials Genomics Screens for Adaptive Ion Transport Behavior by Redox-Switchable Microporous Polymer Membranes in Lithium–Sulfur Batteries | 9.2 | 49 | Citations (PDF) |
| 251 | Group additivity-Pourbaix diagrams advocate thermodynamically stable nanoscale clusters in aqueous environments | 13.7 | 34 | Citations (PDF) |
| 252 | Effective mass and Fermi surface complexity factor from ab initio band structure calculations | 10.7 | 211 | Citations (PDF) |
| 253 | Elucidating the Solvation Structure and Dynamics of Lithium Polysulfides Resulting from Competitive Salt and Solvent Interactions | 6.7 | 170 | Citations (PDF) |
| 254 | A high-throughput framework for determining adsorption energies on solid surfaces | 10.7 | 111 | Citations (PDF) |
| 255 | Effects of Anion Mobility on Electrochemical Behaviors of Lithium–Sulfur Batteries | 6.7 | 46 | Citations (PDF) |
| 256 | Electrochemical Stability of Metastable Materials | 6.7 | 298 | Citations (PDF) |
| 257 | Discovery of Manganese-Based Solar Fuel Photoanodes via Integration of Electronic Structure Calculations, Pourbaix Stability Modeling, and High-Throughput Experiments | 17.0 | 41 | Citations (PDF) |
| 258 | Computational prediction of new auxetic materials | 13.7 | 134 | Citations (PDF) |
| 259 | Computational Design of New Magnesium Electrolytes with Improved Properties | 3.1 | 31 | Citations (PDF) |
| 260 | Atomate: A high-level interface to generate, execute, and analyze computational materials science workflows | 3.2 | 323 | Citations (PDF) |
| 261 | Discovery and Characterization of a Pourbaix-Stable, 1.8 eV Direct Gap Bismuth Manganate Photoanode | 6.7 | 21 | Citations (PDF) |
| 262 | Fast Mg2+ diffusion in Mo3(PO4)3O for Mg batteries | 3.4 | 27 | Citations (PDF) |
| 263 | Predicting defect behavior in B2 intermetallics by merging
ab initio modeling and machine learning | 10.7 | 139 | Citations (PDF) |
| 264 | Research Update: The materials genome initiative: Data sharing and the impact of collaborative ab initio databases | 3.6 | 145 | Citations (PDF) |
| 265 | Concentration dependent electrochemical properties and structural analysis of a simple magnesium electrolyte: magnesium bis(trifluoromethane sulfonyl)imide in diglyme | 4.4 | 81 | Citations (PDF) |
| 266 | Stability and self-passivation of copper vanadate photoanodes under chemical, electrochemical, and photoelectrochemical operation | 2.7 | 61 | Citations (PDF) |
| 267 | Understanding thermoelectric properties from high-throughput calculations: trends, insights, and comparisons with experiment | 5.1 | 252 | Citations (PDF) |
| 268 | Strain-Mediated Interfacial Dynamics during Au–PbS Core–Shell Nanostructure Formation | 15.3 | 27 | Citations (PDF) |
| 269 | A high capacity thiospinel cathode for Mg batteries | 30.8 | 407 | Citations (PDF) |
| 270 | Materials science with large-scale data and informatics: Unlocking new opportunities | 4.1 | 223 | Citations (PDF) |
| 271 | Insights into Bulk Electrolyte Effects on the Operative Voltage of Electrochemical Double-Layer Capacitors | 3.1 | 15 | Citations (PDF) |
| 272 | Computational Approach for Epitaxial Polymorph Stabilization through Substrate Selection | 8.0 | 118 | Citations (PDF) |
| 273 | Surface Morphology and Surface Stability against Oxygen Loss of the Lithium-Excess Li2MnO3 Cathode Material as a Function of Lithium Concentration | 8.0 | 44 | Citations (PDF) |
| 274 | Evaluation of sulfur spinel compounds for multivalent battery cathode applications | 30.8 | 158 | Citations (PDF) |
| 275 | Toward Accurate Modeling of the Effect of Ion-Pair Formation on Solute Redox Potential | 5.1 | 30 | Citations (PDF) |
| 276 | Identifying different stacking sequences in few-layer CVD-grownMoS2by low-energy atomic-resolution scanning transmission electron microscopy | 3.4 | 55 | Citations (PDF) |
| 277 | Benchmarking density functional perturbation theory to enable high-throughput screening of materials for dielectric constant and refractive index | 3.4 | 67 | Citations (PDF) |
| 278 | Computational predictions of energy materials using density functional theory | 77.9 | 834 | Citations (PDF) |
| 279 | A Statistical Learning Framework for Materials Science: Application to Elastic Moduli of k-nary Inorganic Polycrystalline Compounds | 3.4 | 217 | Citations (PDF) |
| 280 | The thermodynamic scale of inorganic crystalline metastability | 10.9 | 866 | Citations (PDF) |
| 281 | Preferential Solvation of an Asymmetric Redox Molecule | 3.1 | 20 | Citations (PDF) |
| 282 | Surface energies of elemental crystals | 5.7 | 939 | Citations (PDF) |
| 283 | “Rocking-Chair”-Type Metal Hybrid Supercapacitors | 8.0 | 116 | Citations (PDF) |
| 284 | Mechanistic insights into chemical and photochemical transformations of bismuth vanadate photoanodes | 13.7 | 324 | Citations (PDF) |
| 285 | New opportunities for materials informatics: Resources and data mining techniques for uncovering hidden relationships | 2.5 | 230 | Citations (PDF) |
| 286 | Origin of Electrochemical, Structural, and Transport Properties in Nonaqueous Zinc Electrolytes | 8.0 | 226 | Citations (PDF) |
| 287 | Large scale computational screening and experimental discovery of novel materials for high temperature CO2 capture | 30.8 | 77 | Citations (PDF) |
| 288 | YCuTe2: a member of a new class of thermoelectric materials with CuTe4-based layered structure | 9.3 | 64 | Citations (PDF) |
| 289 | Revealing the Intrinsic Li Mobility in the Li2MnO3 Lithium-Excess Material | 6.7 | 81 | Citations (PDF) |
| 290 | Three-Dimensional Growth of Li2S in Lithium–Sulfur Batteries Promoted by a Redox Mediator | 8.7 | 250 | Citations (PDF) |
| 291 | Dynamic Control of Optical Response in Layered Metal Chalcogenide Nanoplates | 8.7 | 29 | Citations (PDF) |
| 292 | First-Principles Screening and Evaluation of Sulfide Compounds for Multivalent Battery Cathode Applications | 0.0 | 0 | Citations (PDF) |
| 293 | A database to enable discovery and design of piezoelectric materials | 5.7 | 271 | Citations (PDF) |
| 294 | Charting the complete elastic properties of inorganic crystalline compounds | 5.7 | 874 | Citations (PDF) |
| 295 | FireWorks: a dynamic workflow system designed for high‐throughput applications | 1.4 | 497 | Citations (PDF) |
| 296 | First-principles study of electronic structure and photocatalytic properties of MnNiO3 as an alkaline oxygen-evolution photocatalyst | 3.4 | 14 | Citations (PDF) |
| 297 | The Coupling between Stability and Ion Pair Formation in Magnesium Electrolytes from First-Principles Quantum Mechanics and Classical Molecular Dynamics | 15.0 | 346 | Citations (PDF) |
| 298 | Effect of Surface Microstructure on Electrochemical Performance of Garnet Solid Electrolytes | 8.0 | 410 | Citations (PDF) |
| 299 | Nanocomposite polymer electrolyte for rechargeable magnesium batteries | 16.2 | 153 | Citations (PDF) |
| 300 | Mn2V2O7: An Earth Abundant Light Absorber for Solar Water Splitting | 22.5 | 68 | Citations (PDF) |
| 301 | Nucleation of metastable aragonite CaCO
3
in seawater | 7.5 | 278 | Citations (PDF) |
| 302 | Interrelationships among Grain Size, Surface Composition, Air Stability, and Interfacial Resistance of Al-Substituted Li7La3Zr2O12 Solid Electrolytes | 8.0 | 266 | Citations (PDF) |
| 303 | First-principles evaluation of multi-valent cation insertion into orthorhombic V2O5 | 3.4 | 180 | Citations (PDF) |
| 304 | PyDII: A python framework for computing equilibrium intrinsic point defect concentrations and extrinsic solute site preferences in intermetallic compounds | 7.5 | 18 | Citations (PDF) |
| 305 | Understanding the Initial Stages of Reversible Mg Deposition and Stripping in Inorganic Nonaqueous Electrolytes | 6.7 | 119 | Citations (PDF) |
| 306 | The Electrolyte Genome project: A big data approach in battery materials discovery | 3.2 | 182 | Citations (PDF) |
| 307 | Supramolecular Perylene Bisimide-Polysulfide Gel Networks as Nanostructured Redox Mediators in Dissolved Polysulfide Lithium–Sulfur Batteries | 6.7 | 92 | Citations (PDF) |
| 308 | Elucidating the structure of the magnesium aluminum chloride complex electrolyte for magnesium-ion batteries | 30.8 | 156 | Citations (PDF) |
| 309 | Computational and experimental investigation of TmAgTe2and XYZ2compounds, a new group of thermoelectric materials identified by first-principles high-throughput screening | 5.1 | 116 | Citations (PDF) |
| 310 | Materials Design Rules for Multivalent Ion Mobility in Intercalation Structures | 6.7 | 547 | Citations (PDF) |
| 311 | Spinel compounds as multivalent battery cathodes: a systematic evaluation based on ab initio calculations | 30.8 | 527 | Citations (PDF) |
| 312 | The Materials Application Programming Interface (API): A simple, flexible and efficient API for materials data based on REpresentational State Transfer (REST) principles | 3.2 | 438 | Citations (PDF) |
| 313 | New Light‐Harvesting Materials Using Accurate and Efficient Bandgap Calculations | 22.5 | 142 | Citations (PDF) |
| 314 | Materials Design Rules for Multi-Valent Ion Mobility in Intercalation Structures | 0.0 | 0 | Citations (PDF) |
| 315 | Applying Reconfigurable Networks of Charge-Transporting Polycyclic Aromatic Hydrocarbons to Problems in Energy Storage | 0.0 | 0 | Citations (PDF) |
| 316 | Understanding the Initial Stages of Reversible Mg Deposition and Stripping in Non-Aqueous Electrolytes | 0.0 | 0 | Citations (PDF) |
| 317 | Diffusional motion of redox centers in carbonate electrolytes | 2.8 | 30 | Citations (PDF) |
| 318 | Distinct Solid‐Electrolyte‐Interphases on Sn (100) and (001) Electrodes Studied by Soft X‐Ray Spectroscopy | 4.0 | 103 | Citations (PDF) |
| 319 | Solvation structure and energetics of electrolytes for multivalent energy storage | 2.7 | 143 | Citations (PDF) |
| 320 | The origin of high electrolyte–electrode interfacial resistances in lithium cells containing garnet type solid electrolytes | 2.7 | 528 | Citations (PDF) |
| 321 | Integrated Nano-Domains of Disordered and Ordered Spinel Phases in LiNi0.5Mn1.5O4 for Li-Ion Batteries | 6.7 | 160 | Citations (PDF) |
| 322 | Structural and Chemical Evolution of the Layered Li‐Excess LixMnO3 as a Function of Li Content from First‐Principles Calculations | 22.5 | 212 | Citations (PDF) |
| 323 | Python Materials Genomics (pymatgen): A robust, open-source python library for materials analysis | 3.2 | 4,000 | Citations (PDF) |
| 324 | First-principles study of the nano-scaling effect on the electrochemical behavior in LiNi0.5Mn1.5O4 | 2.6 | 28 | Citations (PDF) |
| 325 | Surface structure and equilibrium particle shape of the LiMn2O4spinel from first-principles calculations | 3.4 | 135 | Citations (PDF) |
| 326 | First principles high throughput screening of oxynitrides for water-splitting photocatalysts | 30.8 | 331 | Citations (PDF) |
| 327 | Solid-Solution Li Intercalation as a Function of Cation Order/Disorder in the High-Voltage LixNi0.5Mn1.5O4 Spinel | 6.7 | 63 | Citations (PDF) |
| 328 | Li Absorption and Intercalation in Single Layer Graphene and Few Layer Graphene by First Principles | 8.7 | 318 | Citations (PDF) |
| 329 | Revealing the coupled cation interactions behind the electrochemical profile of LixNi0.5Mn1.5O4 | 30.8 | 75 | Citations (PDF) |
| 330 | Prediction of solid-aqueous equilibria: Scheme to combine first-principles calculations of solids with experimental aqueous states | 3.4 | 489 | Citations (PDF) |
| 331 | Lattice instabilities in metallic elements | 40.7 | 566 | Citations (PDF) |
| 332 | Ab Initio Study of Li Interaction with Graphene, Multi-Layer Graphene and Graphite Relevant for Li-Ion Electrode Materials | 0.0 | 0 | Citations (PDF) |
| 333 | A high-throughput infrastructure for density functional theory calculations | 3.2 | 986 | Citations (PDF) |
| 334 | Formation enthalpies by mixing GGA and GGA+Ucalculations | 3.4 | 1,238 | Citations (PDF) |
| 335 | First Principles Study of the Li–Bi–F Phase Diagram and Bismuth Fluoride Conversion Reactions with Lithium | 2.3 | 20 | Citations (PDF) |
| 336 | First-Principles Investigation of the Li−Fe−F Phase Diagram and Equilibrium and Nonequilibrium Conversion Reactions of Iron Fluorides with Lithium | 6.7 | 239 | Citations (PDF) |
| 337 | Ab initiostudy of the composition dependence of the pressure-induced spin transition in the (Mg1−x,Fex)O system | 4.1 | 78 | Citations (PDF) |
| 338 | Predicting Crystal Structures with Data Mining of Quantum Calculations | 8.2 | 388 | Citations (PDF) |
| 339 | Crystal structure prediction with host-guided inpainting generation and foundation potentials | 10.2 | 6 | Citations (PDF) |
| 340 | An Atomistic Study of Reactivity in Solid-State Electrolyte Interphase Formation for Li/Li7P3S11 | 3.1 | 3 | Citations (PDF) |
| 341 | Elucidating the Effects of LiF on Lithium Metal Anodes | 8.7 | 22 | Citations (PDF) |
| 342 | hashin_shtrikman_mp: a package for the optimal design and discovery of multi-phase composite materials | 2.1 | 0 | Citations (PDF) |
| 343 | Cross-functional transferability in foundation machine learning interatomic potentials | 10.7 | 8 | Citations (PDF) |
| 344 | Accelerated Discovery of Cost-Effective Photoabsorber Materials for Near-Infrared (λ = 1600 nm) Photodetector Applications | 6.7 | 0 | Citations (PDF) |
| 345 | Multigas adsorption with single-site cooperativity in a metal–organic framework | 36.3 | 27 | Citations (PDF) |
| 346 | MP-ALOE: an r2SCAN dataset for universal machine learning interatomic potentials | 10.7 | 8 | Citations (PDF) |
| 347 | Reactivity of Cyclic and Linear Alkyl Carbonates with Reactive Oxygen Species | 15.0 | 1 | Citations (PDF) |
| 348 | A foundation model for atomistic materials chemistry | 2.8 | 222 | Citations (PDF) |
| 349 | Discovery Pipeline and Design Rules for High-Voltage Cathodes for Zinc-Ion Batteries | 0.0 | 0 | Citations (PDF) |
| 350 | Machine-Learning-Guided Insights into Solid-Electrolyte Interphase Conductivity: Are Amorphous Lithium Fluorophosphates the Key? | 17.0 | 2 | Citations (PDF) |
| 351 | Multimode propellant discovery: a computational high-throughput screening paradigm | 1.7 | 0 | Citations (PDF) |
| 352 | Unraveling the Steric Effect of Trialkyl Phosphates on the Solvation Sheath and Solid Electrolyte Interphase in High-Efficiency Magnesium Electrolytes | 15.0 | 4 | Citations (PDF) |
| 353 | First High-Throughput Evaluation of Dark Matter Detector Materials | 8.2 | 0 | Citations (PDF) |
| 354 | Revealing short- and long-range Li-ion diffusion in Li
2
MnO
3
from finite-temperature dynamical mean field theory | 9.3 | 0 | Citations (PDF) |
| 355 | Ion correlations explain kinetic selectivity in diffusion-limited solid-state synthesis reactions | 33.4 | 0 | Citations (PDF) |
