Benchmarking of Oxygen Adsorption using TPD Spectroscopy for Accurate DFT Prediction of ORR on Anatase Titanium Dioxide (101)
Fuente:
arXiv
Guardado en:
| Autores principales: | Muhammady, Shibghatullah, Haruyama, Jun, Kasamatsu, Shusuke, Sugino, Osamu |
|---|---|
| Formato: | Preprint |
| Publicado: |
2025
|
| Materias: | |
| Acceso en línea: | |
| Etiquetas: |
Agregar Etiqueta
Sin Etiquetas, Sea el primero en etiquetar este registro!
|
Ejemplares similares
Theoretical analysis of zirconium oxynitride/water interface using neural network potential
por: Nakanishi, Akitaka, et al.
Publicado: (2023)
por: Nakanishi, Akitaka, et al.
Publicado: (2023)
Time-dependent electron transfer and energy dissipation in condensed media
por: Arguelles, Elvis F., et al.
Publicado: (2023)
por: Arguelles, Elvis F., et al.
Publicado: (2023)
Functional renormalization group for classical liquids without recourse to hard-core reference systems: A study of three-dimensional Lennard-Jones liquids
por: Yokota, Takeru, et al.
Publicado: (2025)
por: Yokota, Takeru, et al.
Publicado: (2025)
How Accurate Are DFT Forces? Unexpectedly Large Uncertainties in Molecular Datasets
por: Kuryla, Domantas, et al.
Publicado: (2025)
por: Kuryla, Domantas, et al.
Publicado: (2025)
Magnetic phases of electron-doped infinite-layer Sr$_{1-x}$La$_x$CuO$_2$ from first-principles density functional calculations
por: Tatan, Alpin N., et al.
Publicado: (2023)
por: Tatan, Alpin N., et al.
Publicado: (2023)
Leveraging the Bias-Variance Tradeoff in Quantum Chemistry for Accurate Negative Singlet-Triplet Gap Predictions: A Case for Double-Hybrid DFT
por: Majumdar, Atreyee, et al.
Publicado: (2025)
por: Majumdar, Atreyee, et al.
Publicado: (2025)
Benchmarking Universal Interatomic Potentials on Zeolite Structures
por: Ito, Shusuke, et al.
Publicado: (2025)
por: Ito, Shusuke, et al.
Publicado: (2025)
Stable and Accurate Orbital-Free DFT Powered by Machine Learning
por: Remme, Roman, et al.
Publicado: (2025)
por: Remme, Roman, et al.
Publicado: (2025)
Model for Predicting Adsorption Isotherms and the Kinetics of Adsorption via Steepest-Entropy-Ascent Quantum Thermodynamics
por: Saldana-Robles, Adriana, et al.
Publicado: (2024)
por: Saldana-Robles, Adriana, et al.
Publicado: (2024)
Benchmarking Hartree-Fock and DFT for Molecular Hyperpolarizability: Implications for Evolutionary Design
por: Mashak, Dominic, et al.
Publicado: (2025)
por: Mashak, Dominic, et al.
Publicado: (2025)
Benchmarking DFT-based excited-state methods for intermolecular charge-transfer excitations
por: Bogo, Nicola, et al.
Publicado: (2024)
por: Bogo, Nicola, et al.
Publicado: (2024)
Hybrid Quantum-Classical Simulations of Graphene Analogues: Adsorption Energetics Beyond DFT
por: Rayabharam, Archith, et al.
Publicado: (2025)
por: Rayabharam, Archith, et al.
Publicado: (2025)
Enhancing Oxygen Reduction Reaction on Pt-Based Electrocatalysts through Surface Decoration for Improved OH Reduction Equilibrium and Reduced H2O Adsorption
por: Xu, Yu-Jun, et al.
Publicado: (2025)
por: Xu, Yu-Jun, et al.
Publicado: (2025)
DFT Accuracy on Crystal Structure Prediction with Machine Learning Interatomic Potentials
por: Midgley, Laurence I., et al.
Publicado: (2026)
por: Midgley, Laurence I., et al.
Publicado: (2026)
Machine Learning Integrated Near-Infrared Surface-Enhanced Raman Spectroscopy for Accurate Strain-Level Virus Identification
por: Zhang, Na, et al.
Publicado: (2025)
por: Zhang, Na, et al.
Publicado: (2025)
An Accurate Tensorial Model for Prediction of Full Zeolite NMR Spectra
por: Bornes, Carlos, et al.
Publicado: (2026)
por: Bornes, Carlos, et al.
Publicado: (2026)
Adsorption and Vibrational Spectroscopy of CO on the Surface of MgO from Periodic Local Coupled-Cluster Theory
por: Ye, Hong-Zhou, et al.
Publicado: (2023)
por: Ye, Hong-Zhou, et al.
Publicado: (2023)
Information encoding in spherical DFT
por: Samuels, Sol, et al.
Publicado: (2025)
por: Samuels, Sol, et al.
Publicado: (2025)
Multilevel DFT Response Theory
por: Barlini, Alberto, et al.
Publicado: (2026)
por: Barlini, Alberto, et al.
Publicado: (2026)
Steepest-Entropy-Ascent Framework for Predicting Arsenic Adsorption on Graphene Oxide Surfaces -- A Case Study
por: Saldana-Robles, Adriana, et al.
Publicado: (2024)
por: Saldana-Robles, Adriana, et al.
Publicado: (2024)
Excited State Absorption: Reference Oscillator Strengths, Wavefunction and TD-DFT Benchmarks
por: Širůček, Jakub, et al.
Publicado: (2025)
por: Širůček, Jakub, et al.
Publicado: (2025)
Accurate bandgaps of photovoltaic kesterites from first-principles DFT+U
por: Burgess, Andrew C., et al.
Publicado: (2025)
por: Burgess, Andrew C., et al.
Publicado: (2025)
Consistent GMTKN55 and molecular-crystal accuracy using minimally empirical DFT with XDM(Z) dispersion
por: Bryenton, Kyle R., et al.
Publicado: (2026)
por: Bryenton, Kyle R., et al.
Publicado: (2026)
Accurate and Efficient Prediction of Double Excitation Energies Using the Particle-Particle Random Phase Approximation
por: Yu, Jincheng, et al.
Publicado: (2024)
por: Yu, Jincheng, et al.
Publicado: (2024)
Thermodynamics-Informed Accurate pKa Prediction and Protonation State Generation in PlayMolecule AI
por: Pesce, Francesco, et al.
Publicado: (2026)
por: Pesce, Francesco, et al.
Publicado: (2026)
Experimentally Accurate Graph Neural Network Predictions of Core-Electron Binding Energies
por: Fouda, Adam E. A., et al.
Publicado: (2026)
por: Fouda, Adam E. A., et al.
Publicado: (2026)
Compact Gaussian basis sets for stochastic DFT calculations
por: Fabian, Marcel David, et al.
Publicado: (2025)
por: Fabian, Marcel David, et al.
Publicado: (2025)
Acceleration without Disruption: DFT Software as a Service
por: Ju, Fusong, et al.
Publicado: (2024)
por: Ju, Fusong, et al.
Publicado: (2024)
Can G4-like Composite Ab Initio Methods Accurately Predict Vibrational Harmonic Frequencies?
por: Semdalas, Emmanouil, et al.
Publicado: (2023)
por: Semdalas, Emmanouil, et al.
Publicado: (2023)
Neural Network Potential with Multi-Resolution Approach Enables Accurate Prediction of Reaction Free Energies in Solution
por: Pultar, Felix, et al.
Publicado: (2024)
por: Pultar, Felix, et al.
Publicado: (2024)
Diagrammatic Multiplet-Sum Method (MSM) Density-Functional Theory (DFT): Investigation of the Transferability of Integrals in "Simple" DFT-Based Approaches to Multi-Determinantal Problems
por: Ponra, Abraham, et al.
Publicado: (2023)
por: Ponra, Abraham, et al.
Publicado: (2023)
CO2 capture using boron, nitrogen, and phosphorus-doped C20 in the present electric field: A DFT study
por: Rezaee, Parham, et al.
Publicado: (2024)
por: Rezaee, Parham, et al.
Publicado: (2024)
Examining the Impact of Local Condition Violations on Energy Computations in DFT
por: Khanna, Vaibhav, et al.
Publicado: (2024)
por: Khanna, Vaibhav, et al.
Publicado: (2024)
Plasmon Enhanced Spectroscopy and Photocatalysis
por: Giri, Sajal Kumar, et al.
Publicado: (2024)
por: Giri, Sajal Kumar, et al.
Publicado: (2024)
Multiscale Modeling of Gas Adsorption and Surface Coverage in Thermocatalytic Systems
por: Sun, Jikai, et al.
Publicado: (2025)
por: Sun, Jikai, et al.
Publicado: (2025)
Comparative Analysis of GFN Methods in Geometry Optimization of Small Organic Semiconductor Molecules: A DFT Benchmarking Study
por: Kouam, Steve Cabrel Teguia, et al.
Publicado: (2025)
por: Kouam, Steve Cabrel Teguia, et al.
Publicado: (2025)
Accurate Prediction of Core Level Binding Energies from Ground-State Density Functional Calculations: The Importance of Localization and Screening
por: Yu, Jincheng, et al.
Publicado: (2024)
por: Yu, Jincheng, et al.
Publicado: (2024)
Excited States from Restricted Open Shell Plane-Wave DFT
por: Sahre, Michael J., et al.
Publicado: (2026)
por: Sahre, Michael J., et al.
Publicado: (2026)
Optimally Tuned Multiconfigurational Short-Range DFT for Linear Response Properties
por: Hapka, Michał, et al.
Publicado: (2026)
por: Hapka, Michał, et al.
Publicado: (2026)
Prediction of CO2 reduction reaction intermediates and products on transition metal-doped r-GeSe monolayers:A combined DFT and machine learning approach
por: Kang, Xuxin, et al.
Publicado: (2025)
por: Kang, Xuxin, et al.
Publicado: (2025)
Ejemplares similares
-
Theoretical analysis of zirconium oxynitride/water interface using neural network potential
por: Nakanishi, Akitaka, et al.
Publicado: (2023) -
Time-dependent electron transfer and energy dissipation in condensed media
por: Arguelles, Elvis F., et al.
Publicado: (2023) -
Functional renormalization group for classical liquids without recourse to hard-core reference systems: A study of three-dimensional Lennard-Jones liquids
por: Yokota, Takeru, et al.
Publicado: (2025) -
How Accurate Are DFT Forces? Unexpectedly Large Uncertainties in Molecular Datasets
por: Kuryla, Domantas, et al.
Publicado: (2025) -
Magnetic phases of electron-doped infinite-layer Sr$_{1-x}$La$_x$CuO$_2$ from first-principles density functional calculations
por: Tatan, Alpin N., et al.
Publicado: (2023)