EC-MOF/Phase-I: A computationally ready database of electrically conductive metal-organic frameworks with high-throughput structural and electronic properties
Fuente:
arXiv
Enregistré dans:
| Auteurs principaux: | Zhang, Zeyu, Valente, Dylan, Shi, Yuliang, Limbu, Dil K., Momeni, Mohammad R., Shakib, Farnaz A. |
|---|---|
| Format: | Preprint |
| Publié: |
2022
|
| Sujets: | |
| Accès en ligne: | |
| Tags: |
Ajouter un tag
Pas de tags, Soyez le premier à ajouter un tag!
|
Documents similaires
Frustrated hops in Ring Polymer Surface Hopping: Real-time dynamics and detailed balance
par: Limbu, Dil K., et autres
Publié: (2023)
par: Limbu, Dil K., et autres
Publié: (2023)
DL_POLY Quantum 2.1 software: A suite of real-time path integral methods for the simulation of dynamical properties and vibrational spectra
par: London, Nathan, et autres
Publié: (2024)
par: London, Nathan, et autres
Publié: (2024)
Frenkel/charge transfer Holstein Hamiltonian applied to energy transfer in 2D layered metal-organic frameworks
par: Dell'Angelo, David, et autres
Publié: (2021)
par: Dell'Angelo, David, et autres
Publié: (2021)
Diagonal Born-Oppenheimer Corrections in Condensed-Phase Ring Polymer Surface Hopping
par: Limbu, Dil K., et autres
Publié: (2025)
par: Limbu, Dil K., et autres
Publié: (2025)
High throughput screening, crystal structure prediction, and carrier mobility calculations of organic molecular semiconductors as hole transport layer materials in perovskite solar cells
par: Faruque, Md Omar, et autres
Publié: (2024)
par: Faruque, Md Omar, et autres
Publié: (2024)
Committee Neural Networks for Two-Dimensional Metal-Organic Frameworks
par: Shi, Yuliang, et autres
Publié: (2025)
par: Shi, Yuliang, et autres
Publié: (2025)
h-CMD: An efficient hybrid fast centroid and quasi-centroid molecular dynamics method for the simulation of vibrational spectra
par: Limbu, Dil K., et autres
Publié: (2024)
par: Limbu, Dil K., et autres
Publié: (2024)
Predictive quantum vibrational spectra through active learning 4G-NNPs
par: Faruque, Md Omar, et autres
Publié: (2025)
par: Faruque, Md Omar, et autres
Publié: (2025)
High-throughput study of electrical conductivity in ordered metals
par: da Silva, Thalis H. B., et autres
Publié: (2026)
par: da Silva, Thalis H. B., et autres
Publié: (2026)
Fourier‐transform mid‐infrared spectroscopy for high‐throughput phenotyping of total dietary fiber in pulse crops
par: Amod Madurapperumage, et autres
Publié: (2025)
par: Amod Madurapperumage, et autres
Publié: (2025)
HTESP (High-throughput electronic structure package): a Package for the high-throughput $ab$ $initio$ calculations
par: Nepal, Niraj K., et autres
Publié: (2024)
par: Nepal, Niraj K., et autres
Publié: (2024)
Elucidating Ion Capture and Transport Mechanisms of Preyssler Anions in Aqueous Solutions Using Biased MACE-Accelerated MD Simulations
par: Adewuyi, Quadri O., et autres
Publié: (2025)
par: Adewuyi, Quadri O., et autres
Publié: (2025)
Explainable machine learning to enable high-throughput electrical conductivity optimization and discovery of doped conjugated polymers
par: Yoon, Ji Wei, et autres
Publié: (2023)
par: Yoon, Ji Wei, et autres
Publié: (2023)
Positional functionalizations of metal–organic frameworks through invasive ligand exchange and additory MOF‐on‐MOF strategies: A review
par: Daeyeon Lee, et autres
Publié: (2024)
par: Daeyeon Lee, et autres
Publié: (2024)
The structure and topology of an amorphous metal-organic framework
par: Nicholas, Thomas C., et autres
Publié: (2025)
par: Nicholas, Thomas C., et autres
Publié: (2025)
High-throughput computation of electric polarization in solids via Berry flux diagonalization
par: Poteshman, Abigail N., et autres
Publié: (2025)
par: Poteshman, Abigail N., et autres
Publié: (2025)
Screening the organic materials database for superconducting metal-organic frameworks
par: Tyner, Alexander C., et autres
Publié: (2024)
par: Tyner, Alexander C., et autres
Publié: (2024)
Reconfigurable multiplex setup for high throughput electrical characterisation at cryogenic temperature
par: Bian, Xinya, et autres
Publié: (2024)
par: Bian, Xinya, et autres
Publié: (2024)
Data-driven prediction of structure of metal-organic frameworks
par: Yakovenko, Elizaveta, et autres
Publié: (2024)
par: Yakovenko, Elizaveta, et autres
Publié: (2024)
Unraveling the unusually high electrical conductivity of the delafossite metal PdCoO$_2$
par: Yao, Xiaoping, et autres
Publié: (2023)
par: Yao, Xiaoping, et autres
Publié: (2023)
Predicting electrical conductivity in bi-metal composites
par: Blaschke, Daniel N., et autres
Publié: (2024)
par: Blaschke, Daniel N., et autres
Publié: (2024)
From structure to function: Harnessing the ionic conductivity of covalent organic frameworks
par: Cong‐Xue Liu, et autres
Publié: (2024)
par: Cong‐Xue Liu, et autres
Publié: (2024)
High-throughput computational framework for lattice dynamics and thermal transport including high-order anharmonicity: an application to cubic and tetragonal inorganic compounds
par: Li, Zhi, et autres
Publié: (2025)
par: Li, Zhi, et autres
Publié: (2025)
An actionable framework for AI‐ready data
par: Neil Majithia, et autres
Publié: (2026)
par: Neil Majithia, et autres
Publié: (2026)
High‐throughput calculation of large spin Hall conductivity in heavy‐metal‐based antiperovskite compounds
par: Xiong Xu, et autres
Publié: (2024)
par: Xiong Xu, et autres
Publié: (2024)
Lentil genotypes potentially suitable for organic production in the southeastern United States
par: Mark Dempsey, et autres
Publié: (2026)
par: Mark Dempsey, et autres
Publié: (2026)
Orbital magnetization in two-dimensional materials from high-throughput computational screening
par: Ovesen, Martin, et autres
Publié: (2024)
par: Ovesen, Martin, et autres
Publié: (2024)
Molecular resonance identification in complex absorbing potentials via integrated quantum computing and high-throughput computing
par: Dai, Jingcheng, et autres
Publié: (2025)
par: Dai, Jingcheng, et autres
Publié: (2025)
On-liquid-gallium surface synthesis of ultra-smooth conductive metal-organic framework thin films
par: Liu, Jinxin, et autres
Publié: (2024)
par: Liu, Jinxin, et autres
Publié: (2024)
Magnetic order in the computational 2D materials database (C2DB) from high throughput spin spiral calculations
par: Sødequist, Joachim, et autres
Publié: (2023)
par: Sødequist, Joachim, et autres
Publié: (2023)
Population genetic structure of 2 species fromCaspian Sea ( Rutilus frissi kutum and Rutilus rutilus) and 2species from Persian Gulf and Oman Sea (Rachycentron canadum and Eleutheronema tetradactylum) using Molecular Marker
par: Rezvani Gilcolaei, Sohrab, et autres
Publié: (2011)
par: Rezvani Gilcolaei, Sohrab, et autres
Publié: (2011)
TBHubbard: tight-binding and extended Hubbard model database for metal-organic frameworks
par: Carvalho, Pamela C., et autres
Publié: (2025)
par: Carvalho, Pamela C., et autres
Publié: (2025)
High-throughput Discovery of Anti-gap Semiconductors
par: Xiang, Zeyu, et autres
Publié: (2025)
par: Xiang, Zeyu, et autres
Publié: (2025)
gECC: A GPU-based high-throughput framework for Elliptic Curve Cryptography
par: Xiong, Qian, et autres
Publié: (2024)
par: Xiong, Qian, et autres
Publié: (2024)
Quantum approximate optimization of finite-state bosonic systems
par: Daryanoosh, Shakib
Publié: (2025)
par: Daryanoosh, Shakib
Publié: (2025)
Nonnormality and Dissipation in Markovian Quantum Dynamics: Implications for Quantum Simulation
par: Daryanoosh, Shakib
Publié: (2026)
par: Daryanoosh, Shakib
Publié: (2026)
Exploring the Comprehensive Surveillance Strategies of the Iranian Government to Control Women's Attire Post the Women, Life, Freedom Movement
par: Shakib Zarbighalehhammami
Publié: (2025)
par: Shakib Zarbighalehhammami
Publié: (2025)
High-repetition-rate terahertz and ultraviolet radiation for high-throughput ultrafast electron diffraction
par: Ryabov, Andrey, et autres
Publié: (2026)
par: Ryabov, Andrey, et autres
Publié: (2026)
Computationally efficient method for calculating electron-phonon coupling for high-throughput superconductivity search
par: Dicks, Oliver A., et autres
Publié: (2024)
par: Dicks, Oliver A., et autres
Publié: (2024)
From Data Leak to Secret Misses: The Impact of Data Leakage on Secret Detection Models
par: Soltaniani, Farnaz, et autres
Publié: (2026)
par: Soltaniani, Farnaz, et autres
Publié: (2026)
Documents similaires
-
Frustrated hops in Ring Polymer Surface Hopping: Real-time dynamics and detailed balance
par: Limbu, Dil K., et autres
Publié: (2023) -
DL_POLY Quantum 2.1 software: A suite of real-time path integral methods for the simulation of dynamical properties and vibrational spectra
par: London, Nathan, et autres
Publié: (2024) -
Frenkel/charge transfer Holstein Hamiltonian applied to energy transfer in 2D layered metal-organic frameworks
par: Dell'Angelo, David, et autres
Publié: (2021) -
Diagonal Born-Oppenheimer Corrections in Condensed-Phase Ring Polymer Surface Hopping
par: Limbu, Dil K., et autres
Publié: (2025) -
High throughput screening, crystal structure prediction, and carrier mobility calculations of organic molecular semiconductors as hole transport layer materials in perovskite solar cells
par: Faruque, Md Omar, et autres
Publié: (2024)