Advanced Theory and Simulations, EarlyView.Inspired by natural light‐harvesting systems, this study computationally investigates a synthetic antenna by arranging cationic free‐base porphyrin molecules on an anionic clay surface. Using a multiscale quantum mechanics/molecular mechanics (QM/MM) approach combined with a multifidelity machine learning method, excitation energies are predicted ...
Dongyu Lyu +7 more
wiley +1 more source
A Characterizing Method of Carbon Nanotubes in Powder Form with Different Packing Densities. [PDF]
Micromachines (Basel)Li R, Yang C, Zhang Y, Wang J.
europepmc +1 more source
Advanced Theory and Simulations, EarlyView.Magnetoelectric nanoparticles exploit cancer cells' electrical vulnerabilities—altered membrane charge and higher capacitance—to achieve tumor‐specific targeting without bioreagents. MATLAB simulations reveal how electromagnetic forces create targeting specificity, while external magnetic fields enhance precision. This may enable wirelessly controlled,
Max Shotbolt +3 more
wiley +1 more source
Doping-Induced Relaxor Ferroelectricity and Site Engineering in Ba<sub>1-<i>x</i></sub> Pr<sub>2<i>x</i>/3</sub>Ti<sub>1-<i>y</i></sub> (Mo<sub>1/2</sub>Nb<sub>1/2</sub>) <sub><i>y</i></sub> O<sub>3</sub> Ceramics for Enhanced Permittivity and Energy Storage Performance. [PDF]
ACS OmegaMala D, Singh CB, Singh AK.
europepmc +1 more source
Design of CsSnBr3/Ga2O3 Hybrid Photodetectors for High UV Selectivity and Bifacial Usage
Advanced Theory and Simulations, EarlyView.A numerical study investigates a lead‐free CsSnBr3/Ga2O3 p–n heterojunction photodetector, analyzing its electrical and optoelectronic performance. High illumination‐to‐dark current ratios and rectification are achieved. The device operates in self‐powered, bifacial, solar‐blind, and UV–Vis modes with strong responsivity and detectivity.
Tarak Hidouri +3 more
wiley +1 more source
First‐Principles Investigation of the T‐ and M‐Centers in Silicon Using Meta‐GGA Functionals
Advanced Theory and Simulations, EarlyView.The relaxed structure for (a) T‐center and (b) M‐center. The calculations on the T‐center demonstrate excellent agreement with the HSE06, reinforcing the efficiency of meta‐GGA approaches for accurate defect characterization in Si. The M‐center is introduced, revealing promising quantum optical properties.
Petros‐Panagis Filippatos +2 more
wiley +1 more source
Validation of a Low-Cost Open-Ended Coaxial Probe Setup for Broadband Permittivity Measurements up to 6 GHz. [PDF]
Sensors (Basel)Arias-Rodríguez J +4 more
europepmc +1 more source
Observation of Localized Resonant Phonon Polaritons in Biaxial α‐MoO3 Nanoparticles
Advanced Science, EarlyView.Biaxial α‐MoO3 nanoparticles exhibit tunable, high‐Q mid‐infrared resonances driven by localized phonon polaritons. Combining a novel synthesis method, hyperspectral near‐field imaging and a unified theoretical analysis, this work reveals eigenmodes and resonance conditions in biaxial particles.
Daniel Beitner +7 more
wiley +1 more source
A Model Framework for Ion Channels with Selectivity Filters Based on Non-Equilibrium Thermodynamics. [PDF]
Entropy (Basel)Keller C +3 more
europepmc +1 more source
Liquid Crystal‐Driven Chemical Feeding Accelerates Condensation Reactions in Droplet Microreactors
Advanced Science, EarlyView.This work introduces a liquid crystal (LC)‐based platform for dynamic chemical feeding in droplet microreactors, enabling unprecedented control over reaction kinetics and mass transfer. By leveraging LC phase transition‐mediated release, new pathways are unlocked for enhancing confined reaction environments, advancing the fundamental capabilities of ...
Yang Xu +5 more
wiley +1 more source