Inverse Design of Nanoparticulate Materials
Advanced Materials, EarlyView.Inverse design shifts nanomaterial development from empirical trial‐and‐error to predictive model‐driven strategies. It can rely on knowledge‐based, data‐based, or hybrid process and property functions. This perspective article provides a practical framework for applying inverse design based on instructive examples. It discusses which modeling approach
Nabi Etienne Traoré +5 more
wiley +1 more source
Magnetoelectric properties of bulk 0-3 Fe/BaTiO<sub>3</sub>-composites. [PDF]
RSC AdvButtlar T, Leipner HS, Ebbinghaus SG.
europepmc +1 more source
Soft and Transient Bioelectronics Enabled by Polymer‐Free Ti3C2Tx MXene Hydrogels
Advanced Materials, EarlyView.We present Ti3C2Tx MXene hydrogel (MXgel) bioelectronics, a soft, flexible, and fully transient platform for high‐fidelity neural recording and stimulation. MXgel bioelectronics exhibit exceptional electrical conductivities, low electrochemical impedances, and high charge injection capacities.
Raghav Garg +15 more
wiley +1 more source
Hydride and Seek: Comparing Crystallographic Hydride Placement Techniques with an Open-Shell Cobalt Complex. [PDF]
ACS Cent SciDonnelly RS +5 more
europepmc +1 more source
Interface‐Mediated Catalysis for Improved Hydrogen Storage in Reactive Hydride Composites
Advanced Materials, EarlyView.Catalyst–hydride interfaces are engineered in Co@C‐ and Ni@C‐modified 2LiH + MgB2 reactive hydride composites to accelerate hydrogen uptake and release. Multiscale scattering, in‐situ synchrotron radiation powder x‐ray diffraction and density functional theory calculations reveal the structural and electronic origin of the catalytic enhancement ...
Yuanyuan Shang +12 more
wiley +1 more source
Investigation of Multi-Ion Transport Properties in Cement Paste Based on a Multi-Scale Phase Evolution Model. [PDF]
Materials (Basel)Tian Z, Zhang P, Xiao G, Xia J, Jin W.
europepmc +1 more source
Controlled Growth of Boron Nitride in Various Phases
Advanced Materials Interfaces, EarlyView.Phase‐selective boron nitride growth is presented as a unified materials‐design problem across hexagonal, rhombohedral, cubic, and amorphous phases. By linking synthesis routes to thermodynamic stability, kinetic accessibility, surface diffusion, interfacial templating, and energetic activation, this review clarifies how bonding and stacking are ...
Pan Wu +6 more
wiley +1 more source
6.1% Volumetric Negative Thermal Expansion Induced by the Reversible Reconstructive Phase Transition in Pb-Free Bi<sub>1-</sub> <sub>x</sub>Ln<sub>x</sub>CoO<sub>3</sub> (Ln: Lanthanoid). [PDF]
Adv Sci (Weinh)Sakai Y +10 more
europepmc +1 more source
Advanced Materials Interfaces, EarlyView.A DeepMD‐based molecular dynamics framework is developed to investigate water adsorption in ZIF‐90, explicitly accounting for framework flexibility. Results show that atomistic flexibility significantly influences adsorption energetics, diffusion, and structural correlations, yielding nearly constant heat of adsorption and enhanced mobility.
Nick Mackus +3 more
wiley +1 more source