Results 201 to 210 of about 991,053 (256)

First-Principles Study of Hazardous Gas Molecule Adsorption on Janus MoSTe Monolayer Modified with Surface Vacancy Defect. [PDF]

Nanomaterials (Basel)
Zhu Y, Xu S, Wang Q, Gu Y, Zhang X, Wu X.   +5 more
europepmc   +1 more source

Symbolic Regression and Multi‐Objective Optimization of the Flory–Huggins Interaction Parameter for Hydrogels

Advanced Engineering Materials, EarlyView.
We develop a data‐driven method to derive the mathematical expressions of the Flory–Huggins interaction parameter χ for the swelling behavior of temperature–responsive hydrogels. Starting from initial assumptions of χ, our workflow combines Bayesian optimization, Flory–Rehner theory, and symbolic regression to generate candidate χ expressions.
Yawen Wang, Adrian Ehrenhofer, Thomas Wallmersperger   +2 more
wiley   +1 more source

Dielectric Response of Hydrogenated Borophene Monolayers from First-Principles Density Functional Theory Calculations. [PDF]

ACS Omega
Varadwaj A, Ando Y, Niibe M, Kondo T, Matsuda I, Kotsugi M.   +5 more
europepmc   +1 more source

Fatigue Crack Initiation and Growth in Nanocrystalline Ni at Multiple Length‐Scales

Advanced Engineering Materials, EarlyView.
Overview of miniaturized in situ SEM fatigue setup and resultant fatigue crack growth data for nanocrystalline Ni. The presented study focuses on the analysis of fatigue crack growth rate (FCGR) in focused ion beam‐notched microcantilevers prepared from nanocrystalline (NC) Ni as a model material.
Igor Moravcik, Alexander Jelinek, Markus Alfreider, Jutta Luksch, Anton Hohenwarter, Florian Schaefer, Christian Motz, Daniel Kiener   +7 more
wiley   +1 more source

Insights into Hydrogen Diffusion Characteristics and Interactions with Vacancy in Fe Crystal Lattices from First-Principles Calculations. [PDF]

Materials (Basel)
Feng Y, He M, Huang G, Zhao W, Cai Z, Zhang D, Bao J.   +6 more
europepmc   +1 more source

A Lightweight Procedural Layer for Hybrid Experimental–Computational Workflows in Materials Science

Advanced Engineering Materials, EarlyView.
We unveil a prototype hybrid‐workflow framework that fuses automatedcomputation with hands‐on experiments. Built atop pyiron, a lightweight, parameterized layer translates procedure descriptions into executable manual steps, syncing instrument settings, human interventions, and data capture in real‐time today.
Steffen Brinckmann, Sarath Menon, Raphael Röske, Johannes Steinhülb, Michael Selzer, Jan Janssen, Tilmann Hickel, Ruth Schwaiger, Jörg Neugebauer   +8 more
wiley   +1 more source

PASTA‐ELN: Simplifying Research Data Management for Experimental Materials Science

Advanced Engineering Materials, EarlyView.
Research data management faces ongoing hurdles as many ELNs remain complex and restrictive. PASTA‐ELN offers an open‐source, cross‐platform solution that prioritizes simplicity, offline access, and user control. Its in tuitive folder structure, modular Python add‐ons, and open formats enable seamless documentation, FAIR data practices, and easy ...
S. Brinckmann, G. Winkens, R. Schwaiger
wiley   +1 more source

Strain- and chirality-engineered tunability of electronic and thermoelectric properties in SiC nanotubes: insights from first-principles calculations. [PDF]

RSC Adv
Hussain I, Islam ASMJ, Tanha TT, Islam MM.   +3 more
europepmc   +1 more source

Decoding the hydrogen storage and functional properties of MgBH₃ (B = Mo and In) <i>via</i> first-principles simulations. [PDF]

RSC Adv
Parves MS, Mia MH, Alsalmi O, Hasan MZ.
europepmc   +1 more source

Exploration of some physical properties of new half-Heusler compounds BiXSr (X = Li and K) using first-principles calculations. [PDF]

RSC Adv
Wei J, Guo Y, Wang G.
europepmc   +1 more source