:: Library Catalog

Cover Image

Saved in:

Bibliographic Details
Main Authors:	Lazar, Petr, Otyepka, Michal
Format:	Preprint
Published:	2026
Subjects:	Materials Science
Online Access:	https://arxiv.org/abs/2603.25179
Tags:	Add Tag No Tags, Be the first to tag this record!

Similar Items

Topological Insulator Bi 2 Te 3 Anode for Aqueous Aluminum‐Ion Batteries: Unveiling the Role of Hydronium Ions
by: Puja De, et al.
Published: (2025)

Decoding Dopant-Induced Electronic Modulation in Graphene via Region-Resolved Machine Learning of XANES
by: Wang, Yinan, et al.
Published: (2026)

ChemGraph-XANES: An Agentic Framework for XANES Simulation and Analysis
by: Grizzi, Vitor F., et al.
Published: (2026)

Mitigation of Humidity Interference by Graphene Derivatives for Efficient Temperature Sensors without Encapsulation
by: Veronika Šedajová, et al.
Published: (2024)

Stabilizing Single-Atom Catalysts on Metastable Phases of Transition Metal Dichalcogenides
by: Wang, Lina, et al.
Published: (2025)

Defect-Engineered h-BN as a Platform for Single-Atom HER Catalysts: Descriptor Screening Refined by Electrochemical Stability Analysis
by: Dobrota, Ana S., et al.
Published: (2026)

K-edge XANES of octahedral aluminum compounds: similarities and differences via the analysis of excitonic properties
by: Amoyaw, Newman, et al.
Published: (2024)

Potential-Induced Dynamic Coordination of Nonmetal Atoms Directly Bound to Metal Centers in Graphene-Embedded Single-Atom Catalysts and Its Implications
by: Li, Jiahang, et al.
Published: (2026)

Convolutional Neural Networks and Volcano Plots: Screening and Prediction of Two-Dimensional Single-Atom Catalysts
by: Yang, Haoyu, et al.
Published: (2024)

Hydrogen Activation via Dihydride Formation on a Rh1/Fe3O4(001) Single-Atom Catalyst
by: Wang, Chunlei, et al.
Published: (2026)

Reasoning-Driven Design of Single Atom Catalysts via a Multi-Agent Large Language Model Framework
by: Mok, Dong Hyeon, et al.
Published: (2026)

Structural Evolutions in Atoms of the Elements Executing Confined Interstate Electron Dynamics
by: Ali, Mubarak
Published: (2016)

Tailoring the Electronic Structure of Ni(111) by Alloying with Sb Ad-Atoms
by: Åsland, Anna Cecilie, et al.
Published: (2025)

Single Atom Catalysts with Halogen Ligands: Elevating the HER Performance of Pd-anchored MoS2 monolayer
by: Sun, Feng, et al.
Published: (2025)

Electronic Structure of Bimetallic CoRu Catalysts Modulates SWCNT Nucleation
by: Page, Alister J., et al.
Published: (2025)

Insights into the magnetocaloric effect of Gadolinium: A DFT Exploration of Structural, Electronic, and Magnetic Features in Bulk and Film configurations
by: Endichi, A., et al.
Published: (2024)

Electronic structure of CrO$_2$ probed by NMR and DFT
by: Chlan, Vojtěch, et al.
Published: (2023)

Ultrafast Polarization Switching in BaTiO$_3$ Nanomaterial: Combined DFT and Coupled Oscillator Study
by: Zhilyaev, Petr, et al.
Published: (2023)

Differentiation of Distinct Single Atoms via Multi-Defocus Fusion Method
by: Li, Yangfan, et al.
Published: (2025)

Identifying the Catalytic Descriptor of Single-Atom Catalysts in Nitrate Reduction Reaction: An Interpretable Machine-Learning Method
by: Zhu, Zhen, et al.
Published: (2025)

A Multi-Technique Study of C2H4 Adsorption on a Model Single-Atom Rh1 Catalyst
by: Wang, Chunlei, et al.
Published: (2024)

Digging its own Site: Linear Coordination Stabilizes a Pt1/Fe2O3 Single-Atom Catalyst
by: Rafsanjani-Abbasi, Ali, et al.
Published: (2024)

Single-Atom Tuning of Structural and Optoelectronic Properties in Halogenated Anthracene-Based Covalent Organic Frameworks
by: Paliušytė, Klaudija, et al.
Published: (2026)

Universal and Experiment-calibrated Prediction of XANES through Crystal Graph Neural Network and Transfer Learning Strategy
by: Lin, Zichang, et al.
Published: (2025)

Limited Diffusion of Silicon in GaN: A DFT Study Supported by Experimental Evidence
by: Kawka, Karol, et al.
Published: (2025)

Single-Atom Catalysis: An Opportunity For Surface Science
by: Parkinson, Gareth S.
Published: (2025)

Structured, Shaped, or Printed Single‐Atom Catalysts and Their Applications
by: Jiachengjun Luo, et al.
Published: (2025)

Oxygen Reduction Reaction on Single-Atom Catalysts From Density Functional Theory Calculations Combined with an Implicit Solvation Model
by: Abidin, Azim Fitri Zainul, et al.
Published: (2024)

XANE(3): An E(3)-Equivariant Graph Neural Network for Accurate Prediction of XANES Spectra from Atomic Structures
by: Grizzi, Vitor F., et al.
Published: (2026)

On the correspondence between a screw dislocation in gradient elasticity and a regularized vortex
by: Lazar, Markus
Published: (2004)

Electronic Phase Transformations and Energy Gap Variations in Uniaxial and Biaxial Strained Monolayer VS$_2$ TMDs: A Comprehensive DFT and Beyond-DFT Study
by: Orhan, Oguzhan, et al.
Published: (2023)

In-situ Analysis of the Effect of Residual fcc Phase and Special Grain Boundaries on the Deformation Dynamics in Pure Cobalt
by: Knapek, Michal, et al.
Published: (2024)

AtomMOF: All-Atom Flow Matching for MOF-Adsorbate Structure Prediction
by: Kim, Nayoung, et al.
Published: (2026)

Comprehensive DFT Study of Structural, Mechanical, Dynamical, Electronic, and Optical Properties of ZnX ( X = S, Se, Te) Semiconductors
by: N. Y. Tanisa, et al.
Published: (2026)

Atom-by-atom Imaging of Moiré Phasons using Electron Ptychography
by: Zhang, Yichao, et al.
Published: (2025)

Structural and Electronic Properties of Amorphous Silicon and Germanium Monolayers and Nanotubes: A DFT Investigation
by: Tromer, Raphael M., et al.
Published: (2024)

Accelerating Structural Optimization through Fingerprinting Space Integration on the Potential Energy Surface
by: Tao, Shuo, et al.
Published: (2024)

Investigations of the Effects of Pressure on the Structural and Electronic Properties of Co$_2$VZ (Z = Al, Be) Full Heusler Alloy: A Comparative Study Using DFT
by: Kumar, Sumit, et al.
Published: (2024)

Damage Localisation in Fresh Cement Mortar Observed via In Situ (Timelapse) X-ray μCT imaging
by: Miarka, Petr, et al.
Published: (2024)

Machine Learning Assisted Reconstruction of Local Electronic Structure of Non-Uniformly Strained MoS2
by: Hazra, Soumyadip, et al.
Published: (2026)