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Category:All HeadlinesWorld & GeopoliticsMarkets & EconomyTech & AIPoliticsSearch results for: "High-Throughput Theoretic" (30 stories)

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Accurate and efficient protocols for high-throughput first-principles materials simulations
Lead StoryNaturegeneral
Apr 29

Accurate and efficient protocols for high-throughput first-principles materials simulations

<a href="https://news.google.com/rss/articles/CBMiX0FVX3lxTE5fX3hpMUdmcmxpaE44NTg3bEVIVlRKczBzVTJDQmJ3Ry13ZkdHS0swVWJwaWVkWnpVRXVhRDljemxFT3lieXdpeHZCSzVqSDlLaEtPQVFRTHpYOWpYbmMw?oc=5" target="_blank">Accurate and efficient protocols for high-throughput first-principles materials simulations</a>  <font color="#6f6f6f">Nature</font>

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Search Results for "High-Throughput Theoretic"

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29 stories displayed
-Based Materials for High-Performance Supercapacitors: Experimental and Theoretical Insights
Wiley Online Librarygeneral

-Based Materials for High-Performance Supercapacitors: Experimental and Theoretical Insights

<a href="https://news.google.com/rss/articles/CBMicEFVX3lxTE1xSWx5QXM3MGN3Ti14a2ZBYVRpZHlqMGtBY3dzYmRhMnBTWTNXS0NPN3VIRFFac0VIclY4OWVSc3Bua28tOXlnUWhaUDBXWVFRU0NhN25MYXNUSWxrS0trRERCN1RlZlpGUXdEOGJaYWU?oc=5" target="_blank">-Based Materials for High-Performance Supercapacitors: Experimental and Theoretical Insights</a>  <font color="#6f6f6f">Wiley Online Library</font>

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High-throughput materials screening algorithm based on first-principles density functional theory and artificial neural network for high-entropy alloys
Natureworld

High-throughput materials screening algorithm based on first-principles density functional theory and artificial neural network for high-entropy alloys

<a href="https://news.google.com/rss/articles/CBMiX0FVX3lxTE5Zb0w5UVJMTDd3ZEdzbFlzS3Ftekdlb3V6X3RrSEI3M2dnT2ZGcktEdzE2eEh2MmlzZXJnOExyMlo3OXAwLS1ZZkxBbHQtWGZEeThlalQzSmZkM3hMaTc4?oc=5" target="_blank">High-throughput materials screening algorithm based on first-principles density functional theory and artificial neural network for high-entropy alloys</a>  <font color="#6f6f6f">Nature</font>

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High-Throughput Theoretical Screening of Single-Atom Catalysts for Electrochemical Urea Synthesis
Wiley Online Librarygeneral

High-Throughput Theoretical Screening of Single-Atom Catalysts for Electrochemical Urea Synthesis

<a href="https://news.google.com/rss/articles/CBMib0FVX3lxTE9HS0NacVhUempTS0U5TG92S1VocXJSaEFOUldpVUF6MHotb25RNzlKMXVJOGlLbmlJYm8wVUs0MV90akF2VU8xUV9yVHFiTGtvbUgtMkk1cEd3WEtNZzV1SDdkNDF5TTJIakVrSnp1NA?oc=5" target="_blank">High-Throughput Theoretical Screening of Single-Atom Catalysts for Electrochemical Urea Synthesis</a>  <font color="#6f6f6f">Wiley Online Library</font>

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High-throughput computation of electric polarization in solids via Berry flux diagonalization
Naturegeneral

High-throughput computation of electric polarization in solids via Berry flux diagonalization

<a href="https://news.google.com/rss/articles/CBMiX0FVX3lxTE5MYVFCQ0RxVnd4MlEzU2ZwMzJtLWh2Y2JsTHhZaDRDdC1YbjJwMXp4VGl1UEIxUTVWMmJ4TXlvM3VOdHlSNjZmUXc0WXVsZnZ1U0IzTy1lQjdqRG92cEFj?oc=5" target="_blank">High-throughput computation of electric polarization in solids via Berry flux diagonalization</a>  <font color="#6f6f6f">Nature</font>

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High throughput selection of organic cathode materials
Wiley Online Librarypolitics

High throughput selection of organic cathode materials

<a href="https://news.google.com/rss/articles/CBMiakFVX3lxTFA1Z3JCWGJtNml3bjd4ZUJZNFlsUEhPeG1HeHVYb1hEc1ltU0MyQ0FmdXhubmxXLWtET1VRNUF2WUw0aDZaN0JZVUE1VmF3Y2M1QVNDdDN4S250WkVIc0RyR3l5ekt4OWdKNFE?oc=5" target="_blank">High throughput selection of organic cathode materials</a>  <font color="#6f6f6f">Wiley Online Library</font>

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High-throughput predictions of metal–organic framework electronic properties: theoretical challenges, graph neural networks, and data exploration | npj Computational Materials
Naturegeneral

High-throughput predictions of metal–organic framework electronic properties: theoretical challenges, graph neural networks, and data exploration | npj Computational Materials

<a href="https://news.google.com/rss/articles/CBMiX0FVX3lxTE5MT3lsbzNUR0pCNm1OTlhnMDY4XzNueHdWVUlualU0NHJoLVE5LWh5TEZySUg0N3AwZ2JLTEtRcUFIeGEyM29YUTFIWlc2NUh1UmhVaWNwbGdvaFFfQXFZ?oc=5" target="_blank">High-throughput predictions of metal–organic framework electronic properties: theoretical challenges, graph neural networks, and data exploration | npj Computational Materials</a>  <font color="#6f6f6f">Nature</font>

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Theoretical modelling and optimization design of PMUT arrays for enhanced acoustic performance
Naturegeneral

Theoretical modelling and optimization design of PMUT arrays for enhanced acoustic performance

<a href="https://news.google.com/rss/articles/CBMiX0FVX3lxTFB6M0RzVHMtVkFyYlFsVXRBM2pEenF4MzltaEV3T3pGYllqd1BRQWZjaHdnclVCeUlhTGtfVUk1NFdPQ215Wjkyb3pIdmhmWV9LcEZHeWExX0ViSUl5eW4w?oc=5" target="_blank">Theoretical modelling and optimization design of PMUT arrays for enhanced acoustic performance</a>  <font color="#6f6f6f">Nature</font>

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Towards high-throughput many-body perturbation theory: efficient algorithms and automated workflows
Naturegeneral

Towards high-throughput many-body perturbation theory: efficient algorithms and automated workflows

<a href="https://news.google.com/rss/articles/CBMiX0FVX3lxTE5MdkRyUkdEZHlmRGY4X1psbjloNjZ5YUFEOEZQRmRTYzZpX2ZsUV80V1hmQVRQOGZRU2JSU1RWV1ktRVVsZ3VlSzNlLTZnbG5OaE5EMnFQWnIxWHRoRVow?oc=5" target="_blank">Towards high-throughput many-body perturbation theory: efficient algorithms and automated workflows</a>  <font color="#6f6f6f">Nature</font>

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Second-harmonic generation tensors from high-throughput density-functional perturbation theory | Scientific Data
Natureworld

Second-harmonic generation tensors from high-throughput density-functional perturbation theory | Scientific Data

<a href="https://news.google.com/rss/articles/CBMiX0FVX3lxTE5SQVFmT0lGMVc4bFhqMVN0aENCeUlQY1RsNXJiUnphWTE3TEtNanRhVGUzM2dwQXVHN1pQM0hDVFQ3SERIZkU1SGloNF9Ibm5ZalJFVldHbk8xVXJMcjVj?oc=5" target="_blank">Second-harmonic generation tensors from high-throughput density-functional perturbation theory | Scientific Data</a>  <font color="#6f6f6f">Nature</font>

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High-throughput calculations of charged point defect properties with semi-local density functional theory—performance benchmarks for materials screening applications | npj Computational Materials
Natureworld

High-throughput calculations of charged point defect properties with semi-local density functional theory—performance benchmarks for materials screening applications | npj Computational Materials

<a href="https://news.google.com/rss/articles/CBMiX0FVX3lxTE1DSXpQSlF4M3hMWWxVLXFwd1c4VGFzNWxldU9tZnp1bzhYYVRoT1FBT1lEWjlXQ1E1eEFtME4ya0NxaVVCZXZRTlh6V2UwaDJ0T0VnVHFpZFBLc2dRWDQ4?oc=5" target="_blank">High-throughput calculations of charged point defect properties with semi-local density functional theory—performance benchmarks for materials screening applications | npj Computational Materials</a>  <font color="#6f6f6f">Nature</font>

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High-throughput ab initio design of atomic interfaces using InterMatch
Naturegeneral

High-throughput ab initio design of atomic interfaces using InterMatch

<a href="https://news.google.com/rss/articles/CBMiX0FVX3lxTE4weHlndWdvd3JMamhPNGRRbTN2MTl0RXo1LS1zN0FlYXlDTUs0QXpTLUxkMnpFWjI2UE9JTFNnaGFnQkJzWGgyZWlyUzdHV1NXWlNRNm9wQ3BMYmp4SjNN?oc=5" target="_blank">High-throughput ab initio design of atomic interfaces using InterMatch</a>  <font color="#6f6f6f">Nature</font>

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High-throughput density-functional perturbation theory phonons for inorganic materials
Natureworld

High-throughput density-functional perturbation theory phonons for inorganic materials

<a href="https://news.google.com/rss/articles/CBMiVkFVX3lxTE1VbGthZE5IVk1zdXl5Z1dHZUdRdzNlR1pUeHIwNUtLYmJiVlJGQWJwTFJUbFp6NllEa18zS2xQVHpIVFNreEdkMmQtT254WURIWDRmRVlB?oc=5" target="_blank">High-throughput density-functional perturbation theory phonons for inorganic materials</a>  <font color="#6f6f6f">Nature</font>

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Multi-scale theoretical modeling with molecular simulation framework for fly ash-based high-performance concrete
Naturegeneral

Multi-scale theoretical modeling with molecular simulation framework for fly ash-based high-performance concrete

<a href="https://news.google.com/rss/articles/CBMiX0FVX3lxTFBvNS1EVjBsajZiWGI5ckdXOVYycUZmNUlzdHI4Nk1vMzRNUm1CaVVaSFFQLTlRcnpRRFZud0tKRmRQN3lUYV9xdE1YSHFudC14Q2lKbjBGbEgzUXFZU09z?oc=5" target="_blank">Multi-scale theoretical modeling with molecular simulation framework for fly ash-based high-performance concrete</a>  <font color="#6f6f6f">Nature</font>

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From data to discovery: The rise of information-theoretic predictive models in drug development
Naturegeneral

From data to discovery: The rise of information-theoretic predictive models in drug development

<a href="https://news.google.com/rss/articles/CBMiX0FVX3lxTE5rVTNuWm9HNUtSU3dDWml6VDdBTWkzbEZUOUZ1SDlRUVJTa1Z5am5adFZlSXlCcEhyRE5sUEQyMjRhV2xfWFQ4VXIwM1VtaUcyRHNNdFphNTJrUVJ3Ukhr?oc=5" target="_blank">From data to discovery: The rise of information-theoretic predictive models in drug development</a>  <font color="#6f6f6f">Nature</font>

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Shape optimization for high efficiency metasurfaces: theory and implementation
Naturegeneral

Shape optimization for high efficiency metasurfaces: theory and implementation

<a href="https://news.google.com/rss/articles/CBMiX0FVX3lxTE02NkdINW9DVERHbEV6RDR2cWNUT2RDdDNVOTZKU3BQajJmR2RpaGVENERPLTNQeEJhX25CU0UxMzV1c0w1cXphNC05M1RXcS1qa0dTaC13WHozclQ2a2FB?oc=5" target="_blank">Shape optimization for high efficiency metasurfaces: theory and implementation</a>  <font color="#6f6f6f">Nature</font>

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High-throughput deformation potential and electrical transport calculations
Naturegeneral

High-throughput deformation potential and electrical transport calculations

<a href="https://news.google.com/rss/articles/CBMiX0FVX3lxTE5WMi1DaVlpSmZGN0VsVkJ1alVqcVFwak9FM2RjRHl3NERPMmU3eUFpWUhXeTJfU2lxOW5IZ3RTTnZBSzZRdGFBeW5HVnJzUzhUenQ1TzZINkx3OVJUeENF?oc=5" target="_blank">High-throughput deformation potential and electrical transport calculations</a>  <font color="#6f6f6f">Nature</font>

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) to investigate NPQ of chickpea under drought stress with High-throughput Phenotyping
Natureworld

) to investigate NPQ of chickpea under drought stress with High-throughput Phenotyping

<a href="https://news.google.com/rss/articles/CBMiX0FVX3lxTE5NNkZZRmY1dVdRN1F6YXJQNWFLNlpLOVVKQVlQY3luNE5DcTRjQnhKU1VUT3RpVVZpTnNQekd5R082N1BwTXh5MXlyaHRTUzgwUjNhSHpRYzRuRFhYZHhz?oc=5" target="_blank">) to investigate NPQ of chickpea under drought stress with High-throughput Phenotyping</a>  <font color="#6f6f6f">Nature</font>

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High-throughput analysis of Fröhlich-type polaron models - npj Computational Materials
Naturegeneral

High-throughput analysis of Fröhlich-type polaron models - npj Computational Materials

<a href="https://news.google.com/rss/articles/CBMiX0FVX3lxTE82aUdOU2x5UXJpeHhVVFRuNXB5X24tZlQwU19SSHI5UmU3MnlhcGVwOV9FX09mQXMyU0pCMEQ0aXBWdDkxUEhmVlpkLW1aMHdQaXI0SUhaRVFvUEJ5V3dZ?oc=5" target="_blank">High-throughput analysis of Fröhlich-type polaron models - npj Computational Materials</a>  <font color="#6f6f6f">Nature</font>

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LOMS.cz computational platform for high-throughput classical and combinatorial Judd-Ofelt analysis and rare-earth spectroscopy
Naturegeneral

LOMS.cz computational platform for high-throughput classical and combinatorial Judd-Ofelt analysis and rare-earth spectroscopy

<a href="https://news.google.com/rss/articles/CBMiX0FVX3lxTE5POUJxVW1ueUVvZGdNZ3VSRVVSN2RGQ0F2akp2bWkzN0d2WnFRWVZvYkE2RzFfdjU3a3pYdmFEem1jZnJYVHlQajFnVzFjLU9FZWxmeml4ZmswWkxla09n?oc=5" target="_blank">LOMS.cz computational platform for high-throughput classical and combinatorial Judd-Ofelt analysis and rare-earth spectroscopy</a>  <font color="#6f6f6f">Nature</font>

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Enhancing the efficiency of time-dependent density functional theory calculations of dynamic response properties
Natureworld

Enhancing the efficiency of time-dependent density functional theory calculations of dynamic response properties

<a href="https://news.google.com/rss/articles/CBMiX0FVX3lxTE52MVpfd2ZfdE5NdldJM3FBMTcxaWtINGFRVHZ4UDBNRHZRejN0SzdWQU9oYUJBV3lqLVNNZUswNG16a3c0bm0tODBJQWI2QldZVkdTSzJVNTNvYmJqTlRj?oc=5" target="_blank">Enhancing the efficiency of time-dependent density functional theory calculations of dynamic response properties</a>  <font color="#6f6f6f">Nature</font>

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Game-theoretic link relevance indexing on genome-wide expression dataset identifies putative salient genes with potential etiological and diapeutics role in colorectal cancer
Naturegeneral

Game-theoretic link relevance indexing on genome-wide expression dataset identifies putative salient genes with potential etiological and diapeutics role in colorectal cancer

<a href="https://news.google.com/rss/articles/CBMiX0FVX3lxTE1YZTdNU3NHYmpYZk5Td0xZY0EzNHlyYkpYRmRJYzBCaXk4TWpZOFlrUFkwVjR2U0thSHE4YldldXVnb1NTUmtlSGlJV1BJTkZqakpYZWZtUmpQS1hSYllR?oc=5" target="_blank">Game-theoretic link relevance indexing on genome-wide expression dataset identifies putative salient genes with potential etiological and diapeutics role in colorectal cancer</a>  <font color="#6f6f6f">Nature</font>

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Discovery of new high-pressure phases – integrating high-throughput DFT simulations, graph neural networks, and active learning
Naturegeneral

Discovery of new high-pressure phases – integrating high-throughput DFT simulations, graph neural networks, and active learning

<a href="https://news.google.com/rss/articles/CBMiX0FVX3lxTE03aDRKaVc0bURoYmxGeTRaakFDVkJDNks1c0htemExNjA2UHMtNWgzcERyRVVabUxtVFFOMk4wa0U4Y1k3b0wxMXR5dTRTTkpjMG5WelRUeGd2dWZfX2tn?oc=5" target="_blank">Discovery of new high-pressure phases – integrating high-throughput DFT simulations, graph neural networks, and active learning</a>  <font color="#6f6f6f">Nature</font>

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Experimental and theoretical study on flexural performance of concrete beams strengthened by unbonded prestressed ultra-high performance concrete layer
Natureworld

Experimental and theoretical study on flexural performance of concrete beams strengthened by unbonded prestressed ultra-high performance concrete layer

<a href="https://news.google.com/rss/articles/CBMiX0FVX3lxTE96TGZBb3FNSGdqY3pSd3dTSHlsWmZPX2dwd2JzVU5zNndIcW1CcksxVWU1cmVKWmkzRnFXNnFxWGZRRG9ncWtMNTF0d1dQdDVkbWt3Unl5OEtIRzZ4Y0dz?oc=5" target="_blank">Experimental and theoretical study on flexural performance of concrete beams strengthened by unbonded prestressed ultra-high performance concrete layer</a>  <font color="#6f6f6f">Nature</font>

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New theoretical model for multisite alloy catalyst design
EurekAlert! Science News Releasesgeneral

New theoretical model for multisite alloy catalyst design

<a href="https://news.google.com/rss/articles/CBMiXEFVX3lxTE9ZYjVQc1JMYVpwZlVXcGRHSHdzZURBRmJIQmwwREJ5SDFTcU8zaFNtUUIxMWd6NHdhWUZmVW9zNzdXZElpRWluT0dLM1hnb25kV2hLdHRYdXdyVVg5?oc=5" target="_blank">New theoretical model for multisite alloy catalyst design</a>  <font color="#6f6f6f">EurekAlert! Science News Releases</font>

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From theoretical energy to practical utilization: interfacial stability, transport kinetics, and cell-level design in high-energy lithium-metal batteries
Frontiersgeneral

From theoretical energy to practical utilization: interfacial stability, transport kinetics, and cell-level design in high-energy lithium-metal batteries

<a href="https://news.google.com/rss/articles/CBMikAFBVV95cUxPVUMxeGthaFpTc2I1Ty1qNmVFTm9wYnlKWFNIVTJBcGdJYnRXUXoyczNtZHNUaVhYSmJIcnZkMWNyVkx0UHBseDl2cXVnR1hDNWxEYVNyTzZxX1NZb3c5MEVKUHZPT3ZfbjU1MF9zNWUzSzFMb3VWOFdza0ZJVUQtN0VQeEhLdy1neXZ0YklJZWM?oc=5" target="_blank">From theoretical energy to practical utilization: interfacial stability, transport kinetics, and cell-level design in high-energy lithium-metal batteries</a>  <font color="#6f6f6f">Frontiers</font>

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High-throughput computational X-ray absorption spectroscopy
Naturegeneral

High-throughput computational X-ray absorption spectroscopy

<a href="https://news.google.com/rss/articles/CBMiV0FVX3lxTE1OWFRCdUh3WWQtTk13QmsyQ2xhUXc2djR5REJiU05aWURWUjdja3JDUGlnU25oYll2N2t2NnlUcFBpQ3VINVhmdzVoODFUeE0zcVZSY1Y5QQ?oc=5" target="_blank">High-throughput computational X-ray absorption spectroscopy</a>  <font color="#6f6f6f">Nature</font>

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Ecofriendly fabrication and theoretical insights of ascorbic acid assisted rGO electrodes for high performance solid state supercapacitors
Naturegeneral

Ecofriendly fabrication and theoretical insights of ascorbic acid assisted rGO electrodes for high performance solid state supercapacitors

<a href="https://news.google.com/rss/articles/CBMiX0FVX3lxTE9rQlJEYkI3ZkctMlVQb1daeHlzbGw5bk4zV1lUcW1rbUV5Zm9wZXpWeFYyeE9Zd0NfdFFLSkNvdzNhc3RhOERNazdMZTVKVElIOFJUTzMtdktBUDhzYnhr?oc=5" target="_blank">Ecofriendly fabrication and theoretical insights of ascorbic acid assisted rGO electrodes for high performance solid state supercapacitors</a>  <font color="#6f6f6f">Nature</font>

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Can Lava Flow Like Water? Assessing Applications of Critical Flow Theory to Channelized Basaltic Lava Flows
AGU Publicationsgeneral

Can Lava Flow Like Water? Assessing Applications of Critical Flow Theory to Channelized Basaltic Lava Flows

<a href="https://news.google.com/rss/articles/CBMieEFVX3lxTFBhVTFOc0JtRUZtRHJvN0RrekVvdk40NExBX2liaXU4YXEySVJIbDVoLWxyNzhpVGh6UjFKb3p4bE9KVVNiWUtfd3d1NmgzaVVBSEpsTGJlZ242VlZwOVp3MUdiSUc0TFgzMjJ3enJoRkc4Vk9VRkZaRg?oc=5" target="_blank">Can Lava Flow Like Water? Assessing Applications of Critical Flow Theory to Channelized Basaltic Lava Flows</a>  <font color="#6f6f6f">AGU Publications</font>

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Novel two dimensional B2C3 monolayer as a high theoretical capacity anode material for Li or Na ion batteries
Naturegeneral

Novel two dimensional B2C3 monolayer as a high theoretical capacity anode material for Li or Na ion batteries

<a href="https://news.google.com/rss/articles/CBMiX0FVX3lxTE5vQlNsNDVYOXFFMGRTcFZwSlRTWl9rSk5jbVRZaGJEMzAyNDhSRDRCS05XcVVIbHotam9ob21Wd0VGc3JBR00xcHE3b1BoZjhNQVVmeW1nVm5vUWc1SFZj?oc=5" target="_blank">Novel two dimensional B2C3 monolayer as a high theoretical capacity anode material for Li or Na ion batteries</a>  <font color="#6f6f6f">Nature</font>

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