:: Library Catalog

Cover Image

Saved in:

Bibliographic Details
Main Authors:	Wang, Xiaoyu, Marqués, Miriam, Gómez, Sergio, Serratosa, Francesc, Zurek, Eva, Contreras-García, Julia
Format:	Preprint
Published:	2026
Subjects:	Materials Science
Online Access:	https://arxiv.org/abs/2604.26445
Tags:	Add Tag No Tags, Be the first to tag this record!

Similar Items

Refining Tc Prediction in Hydrides via Symbolic-Regression-Enhanced Electron-Localization-Function-Based Descriptors
by: Belli, Francesco, et al.
Published: (2025)

Using Topology to Predict Electrides in the Solid State
by: Racioppi, Stefano, et al.
Published: (2025)

Quantum Effects or Theoretical Artifacts? A Computational Reanalysis of Hydrogen at High-Pressure
by: Racioppi, Stefano, et al.
Published: (2025)

XtalOpt Version 13: Multi-Objective Evolutionary Search for Novel Functional Materials
by: Hajinazar, Samad, et al.
Published: (2024)

XtalOpt Version 14: Variable-Composition Crystal Structure Search for Functional Materials Through Pareto Optimization
by: Hajinazar, Samad, et al.
Published: (2025)

Refining T c Prediction in Hydrides via Symbolic‐Regression‐Enhanced Electron‐Localization‐Function‐Based Descriptors
by: Francesco Belli, et al.
Published: (2025)

Superionicity in Ammonium Polyhydrides at Extreme Pressures
by: de Villa, Kyla, et al.
Published: (2025)

Theoretical Predictions of MB5N5: Atom-Stuffed Boronitride Clathrate Cages Derived from the High-Pressure Superhydride
by: Geng, Nisha, et al.
Published: (2025)

Superconductivity in Dilute Hydrides of Ammonia under Pressure
by: Wang, Xiaoyu, et al.
Published: (2024)

Quantum Stabilization and Flat Hydrogen-based Bands of Nitrogen-doped Lutetium Hydride
by: Denchfield, Adam, et al.
Published: (2024)

Impact of Data Bias on Machine Learning for Crystal Compound Synthesizability Predictions
by: Davariashtiyani, Ali, et al.
Published: (2024)

A chemical bonding based descriptor for predicting the impact of quantum nuclear and anharmonic effects on hydrogen-based superconductors
by: Belli, Francesco, et al.
Published: (2025)

Powder X-Ray Diffraction Assisted Evolutionary Algorithm for Crystal Structure Prediction
by: Racioppi, Stefano, et al.
Published: (2024)

Single layer clathrane: A potential superconducting two-dimensional (2D) hydrogenated metal borocarbide
by: Wang, Xiaoyu, et al.
Published: (2025)

Recurrent Neural Networks for Prediction of Electronic Excitation Dynamics
by: Shapera, Ethan P., et al.
Published: (2024)

Electrical Conductivity of Warm Dense Hydrogen from Ohm's Law and Time-Dependent Density Functional Theory
by: Ramakrishna, Kushal, et al.
Published: (2024)

Topological Interstitial-Electron Conductor
by: He, Tingli, et al.
Published: (2026)

Sensing Vibrations using Quantum Geometry of Electrons
by: R, Bhuvaneswari, et al.
Published: (2024)

Quantum Anharmonic Effects on the Superconductivity of I-43m CH4-H3S at High Pressures: a First-Principles Study
by: Hou, Pugeng, et al.
Published: (2024)

A Hybrid Machine Learning Framework for Predicting Hydrogen Storage Capacities in Metal Hydrides: Unsupervised Feature Learning with Deep Neural Networks
by: Bhattacharjee, Satadeep, et al.
Published: (2024)

Influence of Hydrogen-Incorporation on the Bulk Electronic Structure and Chemical Bonding in Palladium
by: Bannenberg, L. J., et al.
Published: (2025)

Operator Formalism for Noncollinear Functionals in Multicollinear Approach
by: Zhang, Xiaoyu, et al.
Published: (2025)

Hexagonal to Monoclinic Phase Transition in Dense Hydrogen Phase III Detected by High-Pressure NMR
by: Yang, Meng, et al.
Published: (2024)

Electronic and Optical Excitations in van der Waals Materials from a Non-Empirical Wannier-Localized Optimally-Tuned Screened Range-Separated Hybrid Functional
by: Camarasa-Gómez, María, et al.
Published: (2024)

Real-space understanding of electron-phonon coupling in superconducting hydrides
by: Novoa, Trinidad, et al.
Published: (2025)

Medium-Throughput Evaluation of Quantum Geometry-Driven Topological Transports in Altermagnets
by: Li, Fu, et al.
Published: (2026)

Tuning Structural and Electronic Properties of Metal-Organic Framework 5 by Metal Substitution and Linker Functionalization
by: Edzards, Joshua, et al.
Published: (2024)

Interfacial defect properties of high-entropy carbides: Stacking faults, Shockley partial dislocations, and a new Evans-Polanyi-Semenov relation
by: Daigle, Samuel E., et al.
Published: (2023)

Vibrational Energy Dissipation in Non-Contact Single-Molecule Junctions Governed by Local Geometry and Electronic Structure
by: Hörmann, Lukas, et al.
Published: (2025)

Extracting Geometry and Topology of Orange Pericarps for the Design of Bioinspired Energy Absorbing Materials
by: Fox, Chelsea, et al.
Published: (2024)

Non-local Chemistry Driven by Cation-Anion Size Disparity in Helium Inserted Compounds under High Pressure
by: Liu, Zhen, et al.
Published: (2025)

Predicting the Thermal Behavior of Semiconductor Defects with Equivariant Neural Networks
by: Zhu, Xiangzhou, et al.
Published: (2025)

Magnetotransport in Topological Materials and Nonlinear Hall Effect via First-Principles Electronic Interactions and Band Topology
by: Desai, Dhruv C., et al.
Published: (2025)

Symmetry-Constrained Multi-Scale Physics-Informed Neural Networks for Graphene Electronic Band Structure Prediction
by: Lee, Wei Shan, et al.
Published: (2025)

Predicting Performance of Microfluidic-Based Alginate Microfibers with Feature-Supplemented Deep Neural Networks
by: Clinkinbeard, Nicholus R., et al.
Published: (2024)

Resolution of Topology and Geometry from Momentum-Resolved Spectroscopies
by: Huang, Shaofeng, et al.
Published: (2026)

Comparison of Kikuchi Diffraction Geometries in Scanning Electron Microscope
by: Zhang, Tianbi, et al.
Published: (2024)

Stacking-Tunable Electronic Properties in Recently Synthesized Hydrogen-Substituted Graphdiyne
by: Fabris, Guilherme S. L., et al.
Published: (2026)

Anomalous Subsurface Vacancy Stabilization Dictated by Geometry-Electronic Decoupling on Metal Surfaces
by: Tan, Yiming, et al.
Published: (2026)

The Role of Defect Geometry in Localized Emission from Monolayer Tungsten Dichalcogenides
by: Gavin, S. Carin, et al.
Published: (2024)