Results 121 to 130 of about 253 (210)
Quantum‐Trained AI Enables Inverse Design of Organic Frontier Orbitals at Billion‐Scale
Advanced Science, EarlyView.Quantum‐trained AI links molecular substructures to frontier‐orbital energetics and enables interpretable screening across nearly one billion GDB‐13 molecules. By combining fragment‐ and ring‐level insights with donor–acceptor energy alignment against ITIC, the framework narrows an immense chemical space to a small set of promising candidates and ...
Yeongnam Ko, Se Jin Kim, Ki Chul Kim
wiley +1 more source
Advanced Science, EarlyView.In GdMn2O5, sublattice‐resolved EXAFS and diffraction analysis reveal pronounced spin‐phonon coupling and an unexpected opposing pressure response: the Mn‐driven Néel temperature slightly decreases while the Gd‐sublattice ordering temperature rises under pressures up to 0.86 GPa.
Romualdo S. Silva Jr. +9 more
wiley +1 more source
Ab Initio Thermoelectric Transport Calculations of Alloyed Half‐Heuslers
Advanced Science, EarlyView.The effect of alloying on the electronic transport of half‐Heusler thermoelectric materials is explored using a fully ab initio approach. A novel method is developed that combines calculations of alloyed supercells with Boltzmann transport, considering the full energy and momentum dependent scattering processes from first principles extracted ...
Ankit Kumar +2 more
wiley +1 more source
Advanced Science, EarlyView.Acidic CO2 electroreduction to formic acid is enabled by integrating mixed Sn/SnOx nanoclusters, K+‐regulated interfacial solvation, and Janus wettability. Coordinated control of active sites, interfacial water, and gas‐liquid transport suppresses hydrogen evolution and delivers approximately 85% HCOOH Faradaic efficiency at 400 mA cm−2.
Qiaoqi Guo +8 more
wiley +1 more source
Advanced Science, EarlyView.This review systematically bridges chronic wound pathology with natural phytochemical hydrogel therapeutics. A pathology‐to‐phytochemical mechanistic mapping framework is established, linking specific wound hallmarks to targeted phytochemical interventions.
Yitao Zhou +8 more
wiley +1 more source
Advanced Electronic Materials, EarlyView.This review summarizes the developments in field‐effect transistor (FET)‐based dual‐mode sensor platforms and what can be learned from them. It identifies charge as a crucial factor in biomolecular interactions at interfaces, outlines the challenges of hybrid systems, and highlights their benefits.
Roger Hasler +4 more
wiley +1 more source
Advanced Electronic Materials, EarlyView.Two series of self‐doped conjugated polyelectrolytes are synthesized from a non‐self‐dopable building block 3MEEET and a self‐dopable building‐block 3HOT−[TMA+] or 3HOT−[SO3H] enabling precise control over the degree of self‐doping, which in turn directly governs the threshold voltage (VT) in OECTs over a wide range of 700 mV.
Julian Hungenberg +7 more
wiley +1 more source
Advanced Electronic Materials, EarlyView.Herein, electron mobility of the n‐type layer is demonstrated to be a key parameter governing detection performance in CQD‐APDs through a comparative study of ZnO nanoparticles (NPs) and ZnO sol–gel (S‐G). The incorporation of ZnO NPs with high electron mobility facilitates efficient extraction of photogenerated electrons, thereby achieving improved ...
Changjo Kim, Byeongsu Kim
wiley +1 more source
Advancing Energy Materials by In Situ Atomic Scale Methods
Advanced Energy Materials, Volume 15, Issue 11, March 18, 2025.Progress in in situ atomic scale methods leads to an improved understanding of new and advanced energy materials, where a local understanding of complex, inhomogeneous systems or interfaces down to the atomic scale and quantum level is required. Topics from photovoltaics, dissipation losses, phase transitions, and chemical energy conversion are ...
Christian Jooss +21 more
wiley +1 more source
Fabrication of Composite Cathode for All‐Solid‐State Sodium Batteries
Advanced Energy Materials, EarlyView.The design of composite cathodes for all‐solid‐state sodium batteries must address three critical challenges—interfacial side reactions, interfacial delamination, and highly tortuous transport pathways. This work outlines structural and interfacial strategies to optimize ion transport and mechanical stability, enabling durable, and high‐performance ...
Gaoming Sun +6 more
wiley +1 more source