:: Library Catalog

Cover Image

Saved in:

Bibliographic Details
Main Authors:	Rodríguez, Mateo, Campos-Martínez, José, Hernández, Marta I.
Format:	Preprint
Published:	2026
Subjects:	Chemical Physics Materials Science Computational Physics
Online Access:	https://arxiv.org/abs/2603.24827
Tags:	Add Tag No Tags, Be the first to tag this record!

Similar Items

Enhanced quantum transport in bilayer two-dimensional materials
by: Campos-Martínez, José, et al.
Published: (2025)

Overcoming the chemical complexity bottleneck in on-the-fly machine learned molecular dynamics simulations
by: Timmerman, Lucas R., et al.
Published: (2024)

Structure and dynamics of the magnetite(001)/water interface from molecular dynamics simulations based on a neural network potential
by: Romano, Salvatore, et al.
Published: (2024)

Adsorption of molecular hydrogen on honeycomb ZnO monolayers: A quantum density-functional theory perspective
by: Martinez-Mesa, Aliezer, et al.
Published: (2024)

Unsupervised learning of representative local atomic arrangements in molecular dynamics data
by: Roncoroni, Fabrice, et al.
Published: (2023)

Crystallographic control of hydrogen ingress in bcc-Iron: Insights from ab initio simulations
by: Meier, Lukas, et al.
Published: (2025)

Revealing the proton slingshot mechanism in solid acid electrolytes through machine learning molecular dynamics
by: Wang, Menghang, et al.
Published: (2025)

qNEP: A highly efficient neuroevolution potential with dynamic charges for large-scale atomistic simulations
by: Fan, Zheyong, et al.
Published: (2026)

Virtual failure assessment diagrams for hydrogen transmission pipelines
by: Wijnen, J., et al.
Published: (2025)

Computational predictions of hydrogen-assisted fatigue crack growth
by: Cui, C., et al.
Published: (2024)

GW space-time method: Energy band-gap of solid hydrogen
by: Azadi, Sam, et al.
Published: (2020)

Computational predictions of weld structural integrity in hydrogen transport pipelines
by: Mandal, T. K., et al.
Published: (2024)

Can dents and gouges compromise the structural integrity of hydrogen transport pipelines?
by: Das, R., et al.
Published: (2026)

Learning the action for long-time-step simulations of molecular dynamics
by: Bigi, Filippo, et al.
Published: (2025)

Spherical vs. Non-Spherical and Symmetry-Preserving vs. Symmetry-Breaking Densities of Open-Shell Atoms in Density Functional Theory
by: Chowdhury, Shah Tanvir ur Rahman, et al.
Published: (2021)

The effect of ligands on the size distribution of copper nanoclusters: insights from molecular dynamics simulations
by: Elishav, Oren, et al.
Published: (2024)

Optical absorption spectroscopy probes water wire and its ordering in a hydrogen-bond network
by: Tang, Fujie, et al.
Published: (2024)

Structure of the water/magnetite interface from sum frequency generation experiments and neural network based molecular dynamics simulations
by: Romano, Salvatore, et al.
Published: (2024)

Machine learning classification of local environments in molecular crystals
by: Kuroshima, Daisuke, et al.
Published: (2024)

Nuclear quantum effect on the elasticity of ice VII under pressure: A path-integral molecular dynamics study
by: Tsuchiya, Jun, et al.
Published: (2023)

On the suitability of single-edge notch tension (SENT) testing for assessing hydrogen-assisted cracking susceptibility
by: Cupertino-Malheiros, L., et al.
Published: (2024)

How accurate are simulations and experiments for the lattice energies of molecular crystals?
by: Della Pia, Flaviano, et al.
Published: (2024)

Phase-field simulations opening new horizons in corrosion research
by: Martínez-Pañeda, E.
Published: (2024)

Coupled thermo-chemo-mechanical phase field-based modelling of hydrogen-assisted cracking in girth welds
by: Castro, L., et al.
Published: (2026)

A computational framework to predict weld integrity and microstructural heterogeneity: application to hydrogen transmission
by: Wijnen, J., et al.
Published: (2024)

Ions at electrochemical interfaces: from explicit to implicit molecular solvent descriptions
by: Nair, Swetha, et al.
Published: (2025)

How reproducible are first-principles simulations of liquid water?
by: ONeill, Niamh, et al.
Published: (2026)

Efficient first-principles modeling of complex molecular crystals at sub-chemical accuracy
by: Shi, Benjamin X., et al.
Published: (2026)

Generating new coordination compounds via multireference simulations, genetic algorithms and machine learning: the case of Co(II) molecular magnets
by: Frangoulis, Lion, et al.
Published: (2025)

Evidence for supramolecular dynamics of non-hydrogen bonding polar van der Waals liquids
by: Patil, Shalin, et al.
Published: (2025)

High-throughput computational screening of small, eco-friendly, molecular crystals for sustainable piezoelectric materials
by: Vishnoi, Shubham, et al.
Published: (2024)

A machine-learning framework for accelerating spin-lattice relaxation simulations
by: Briganti, Valerio, et al.
Published: (2024)

New insights into hydrogen-assisted intergranular cracking in nickel
by: Quan, S., et al.
Published: (2025)

Accelerating point defect simulations using data-driven and machine learning approaches
by: Mannodi-Kanakkithodi, Arun, et al.
Published: (2026)

On the role of crack electrolyte wetting in the degradation and performance of battery active particles
by: Luza-Vega, S., et al.
Published: (2026)

Bridging classical and quantum interpretation of chemical state analysis by XPS/HAXPES to resolve short-range order in amorphous alumina films
by: Gramatte, Simon, et al.
Published: (2024)

The role of chemo-mechanical modelling in the development of battery technology -- a perspective
by: Boyce, A., et al.
Published: (2024)

Reproducibility of fixed-node diffusion Monte Carlo across diverse community codes: The case of water-methane dimer
by: Della Pia, Flaviano, et al.
Published: (2025)

Revealing the molecular structures of a-Al2O3(0001)-water interface by machine learning based computational vibrational spectroscopy
by: Du, Xianglong, et al.
Published: (2024)

Interacting-bath dynamical embedding for capturing non-local electron correlation in solids
by: Li, Jiachen, et al.
Published: (2024)