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High-efficiency green light-emitting diodes based on InGaN-ZnGeN 2 type-II quantum wells
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Novel mixed polyanions lithium-ion battery cathode materials predicted by high-throughput ab initio computations
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Perspective: Role of structure prediction in materials discovery and design
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Elastic strain engineering of ferroic oxides
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Ultralow Thermal Conductivity in Full Heusler Semiconductors
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Organometal Halide Perovskites as Visible-Light Sensitizers for Photovoltaic Cells
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Frontiers in strain-engineered multifunctional ferroic materials
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Room-temperature fabrication of transparent flexible thin-film transistors using amorphous oxide semiconductors
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Investigation of a Quantum Monte Carlo Protocol To Achieve High Accuracy and High-Throughput Materials Formation Energies
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Organic–Inorganic Perovskites: Structural Versatility for Functional Materials Design
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Automated Search for New Thermoelectric Materials: The Case of LiZnSb
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Concentration Quenching in K 2 SiF 6 :Mn 4+ Phosphors
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Advanced capabilities for materials modelling with Quantum ESPRESSO
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Redox Chemistries and Plasmon Energies of Photodoped In 2 O 3 and Sn-Doped In 2 O 3 (ITO) Nanocrystals
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Applications of high throughput (combinatorial) methodologies to electronic, magnetic, optical, and energy-related materials
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The Stuff of Dreams
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Caloric materials near ferroic phase transitions
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A structure zone diagram obtained by simultaneous deposition on a novel step heater: A case study for Cu 2 O thin films : Structure zone diagram: A case study for Cu
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Control of surface induced phase separation in immiscible semiconductor alloy core-shell nanowires
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Computational design of molecules for an all-quinone redox flow battery
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Orientation-dependent properties of epitaxially strained perovskite oxide thin films: Insights from first-principles calculations
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Quantum Monte Carlo method using phase-free random walks with Slater determinants
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The GW method
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A map of high-mobility molecular semiconductors
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Light-emitting diodes based on conjugated polymers
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October 1990 |
First-principles calculations for point defects in solids
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A high-throughput infrastructure for density functional theory calculations
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June 2011 |
Efficient Hybrid Solar Cells Based on Meso-Superstructured Organometal Halide Perovskites
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October 2012 |
New materials from high-pressure experiments
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September 2002 |
Design of efficient molecular organic light-emitting diodes by a high-throughput virtual screening and experimental approach
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Oxysulfide LiAlSO: A Lithium Superionic Conductor from First Principles
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Research challenges to ultra-efficient inorganic solid-state lighting
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Materials Informatics
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April 2009 |
Amber-green light-emitting diodes using order-disorder Al x In 1− x P heterostructures
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August 2013 |
Materials informatics
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Predicting crystal structure by merging data mining with quantum mechanics
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July 2006 |
Combinatorial solid-state chemistry of inorganic materials
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July 2004 |
Scaling Relations and Kinetic Monte Carlo Simulations To Bridge the Materials Gap in Heterogeneous Catalysis
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July 2017 |
Effective and accurate representation of extended Bloch states on finite Hilbert spaces
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October 2013 |
Transparent Electrodes Based on Silver Nanowire Networks: From Physical Considerations towards Device Integration
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May 2017 |
Nature of the Band Gap of Revealed by First-Principles Calculations and X-Ray Spectroscopy
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April 2008 |
In Situ and Ex Situ Studies of Platinum Nanocrystals: Growth and Evolution in Solution
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October 2009 |
Machine learning modeling of superconducting critical temperature
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January 2017 |
Prediction and accelerated laboratory discovery of previously unknown 18-electron ABX compounds
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The high-throughput highway to computational materials design
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Bright light-emitting diodes based on organometal halide perovskite
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Toward Smart and Ultra-efficient Solid-State Lighting
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Reproducibility in density functional theory calculations of solids
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Ultralow Thermal Conductivity in Full Heusler Semiconductors
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July 2016 |
First Principles Calculation of the Shift Current Photovoltaic Effect in Ferroelectrics
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Anomalous Hysteresis in Perovskite Solar Cells
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Opportunities and challenges in liquid cell electron microscopy
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Assessing the Thermoelectric Properties of Sintered Compounds via High-Throughput Ab-Initio Calculations
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Dislocation migration across coherent phase interfaces in SiGe superlattices
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January 2016 |
Lead Iodide Perovskite Sensitized All-Solid-State Submicron Thin Film Mesoscopic Solar Cell with Efficiency Exceeding 9%
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Über die elektrische Leitfähigkeit und die thermoelektrische Kraft einiger Schwermetallverbindungen
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In Situ Scanning Tunneling Microscopy of the Dissociation of CO on Co(0001)
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The AFLOW standard for high-throughput materials science calculations
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A computational framework for automation of point defect calculations
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MEMS tools for combinatorial materials processing and high-throughput characterization
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Monte Carlo simulations of disorder in and the effects on the electronic structure
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Molecular Optimization Enables over 13% Efficiency in Organic Solar Cells
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A High Capacity Nano-Si Composite Anode Material for Lithium Rechargeable Batteries
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Noncovalent Interactions by Quantum Monte Carlo
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April 2016 |
Wu et al. reply
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August 2017 |
Some Fundamental Issues in Ground-State Density Functional Theory: A Guide for the Perplexed
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Quantitative structure-property relationship study of cathode volume changes in lithium ion batteries using ab-initio and partial least squares analysis
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AFLOW: An automatic framework for high-throughput materials discovery
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Novel phase diagram behavior and materials design in heterostructural semiconductor alloys
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AFLOWLIB.ORG: A distributed materials properties repository from high-throughput ab initio calculations
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Photovoltaic efficiency limits and material disorder
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March 2017 |
Machine-learning-assisted materials discovery using failed experiments
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Advanced capabilities for materials modelling with Quantum ESPRESSO
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October 2017 |
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First principles calculations of the Shift Current Bulk Photovoltaic Effect in Ferroelectrics
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Efficiency droop in InGaN/GaN blue light-emitting diodes: Physical mechanisms and remedies
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August 2013 |
Quantitative Analysis of the Molecular Dynamics of P3HT:PCBM Bulk Heterojunction
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March 2017 |
Theoretical Heterogeneous Catalysis: Scaling Relationships and Computational Catalyst Design
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November 2017 |
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June 2017 |
Polyphony in B flat
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Effect of indirect minima carrier population on the output characteristics of AlGaInP light-emitting diodes
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“Ab initio” structure solution from electron diffraction data obtained by a combination of automated diffraction tomography and precession technique
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Pseudopotentials for high-throughput DFT calculations
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January 2013 |
Direct Observation of Dynamic Symmetry Breaking above Room Temperature in Methylammonium Lead Iodide Perovskite
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October 2016 |
Inorganic solid Li ion conductors: An overview
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June 2009 |
Advances in manganese-oxide ‘composite’ electrodes for lithium-ion batteries
- Thackeray, Michael M.; Johnson, Christopher S.; Vaughey, John T.
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Journal of Materials Chemistry, Vol. 15, Issue 23, p. 2257-2267
https://doi.org/10.1039/b417616m
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March 2005 |
Machine-Learning-Augmented Chemisorption Model for CO 2 Electroreduction Catalyst Screening
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August 2015 |
Toward the Balance between the Reductionist and Systems Approaches in Computational Catalysis: Model versus Method Accuracy for the Description of Catalytic Systems
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Basic materials physics of transparent conducting oxides
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Accelerated atomic-scale exploration of phase evolution in compositionally complex materials
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January 2018 |
Control of the Electrical Properties in Spinel Oxides by Manipulating the Cation Disorder
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Oxide Electronics Utilizing Ultrafast Metal-Insulator Transitions
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High-Temperature High-Efficiency Solar Thermoelectric Generators
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Identification of a ternary μ-phase in the Co-Ti-W system – An advanced correlative thin-film and bulk combinatorial materials investigation
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Combinatorial and High-Throughput Screening of Biomaterials
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A new generation of effective core potentials for correlated calculations
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Perspective: Toward “synthesis by design”: Exploring atomic correlations during inorganic materials synthesis
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Convergence and pitfalls of density functional perturbation theory phonons calculations from a high-throughput perspective
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Baselines for Lifetime of Organic Solar Cells
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The Open Quantum Materials Database (OQMD): assessing the accuracy of DFT formation energies
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Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set
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Theory-Guided Data Science: A New Paradigm for Scientific Discovery from Data
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October 2017 |
R-phase formation in Ti39Ni45Cu16 shape memory thin films and bulk alloys discovered by combinatorial methods
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Reformulation of as a Pseudohybrid Hubbard Density Functional for Accelerated Materials Discovery
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Perspective: Web-based machine learning models for real-time screening of thermoelectric materials properties
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In situ studies of a platform for metastable inorganic crystal growth and materials discovery
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July 2014 |
Towards an exact description of electronic wavefunctions in real solids
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Comparing molecules and solids across structural and alchemical space
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Towards the computational design of solid catalysts
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April 2009 |
Identification of Quaternary Shape Memory Alloys with Near-Zero Thermal Hysteresis and Unprecedented Functional Stability
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Issues and challenges facing rechargeable lithium batteries
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November 2001 |
Power conversion efficiency exceeding the Shockley–Queisser limit in a ferroelectric insulator
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August 2016 |
Crystallization by particle attachment in synthetic, biogenic, and geologic environments
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Dynamical mean-field theory for correlated electrons
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AFLUX: The LUX materials search API for the AFLOW data repositories
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September 2017 |
Materials science with large-scale data and informatics: Unlocking new opportunities
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Discovery-Synthesis, Design, and Prediction of Chalcogenide Phases
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March 2017 |
Automated Search for New Thermoelectric Materials: The Case of LiZnSb.
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High-throughput design and optimization of fast lithium ion conductors by the combination of bond-valence method and density functional theory
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September 2015 |
In Situ Studies of Solvothermal Synthesis of Energy Materials
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Nexus: A modular workflow management system for quantum simulation codes
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Advanced capabilities for materials modelling with Quantum ESPRESSO
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Pseudopotentials for high-throughput DFT calculations
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January 2014 |
Machine learning modeling of superconducting critical temperature
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Caloric materials near ferroic phase transitions
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Panoramic Synthesis as an Effective Materials Discovery Tool: The System Cs/Sn/P/Se as a Test Case
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GW 100: Benchmarking G 0 W 0 for Molecular Systems
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November 2015 |
Integrated Platform for Expedited Synthesis–Purification–Testing of Small Molecule Libraries
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March 2017 |
Discovery of earth-abundant nitride semiconductors by computational screening and high-pressure synthesis
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June 2016 |
Capturing Anharmonicity in a Lattice Thermal Conductivity Model for High-Throughput Predictions
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November 2016 |
Lewis Acid–Base Adduct Approach for High Efficiency Perovskite Solar Cells
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January 2016 |
Identification and design principles of low hole effective mass p-type transparent conducting oxides
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August 2013 |
Discovering correlated fermions using quantum Monte Carlo
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August 2016 |
Dynamical mean-field theory of strongly correlated fermion systems and the limit of infinite dimensions
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January 1996 |
Autonomy in materials research: a case study in carbon nanotube growth
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October 2016 |
Accurate tight-binding Hamiltonians for two-dimensional and layered materials
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March 2016 |
Functional materials discovery using energy–structure–function maps
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March 2017 |
Accelerated exploration of multi-principal element alloys with solid solution phases
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March 2015 |
The thermodynamic scale of inorganic crystalline metastability
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November 2016 |
Solvothermal Synthesis of LiMn 1– x Fe x PO 4 Cathode Materials: A Study of Reaction Mechanisms by Time-Resolved in Situ Synchrotron X-ray Diffraction
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