Results 121 to 130 of about 149,322 (236)
Advanced Science, EarlyView.Laser‐induced graphene (LIG) provides a scalable, laser‐direct‐written route to porous graphene architecture with tunable chemistry and defect density. Through heterojunction engineering, catalytic functionalization, and intrinsic self‐heating, LIG achieves highly sensitive and selective detection of NOX, NH3, H2, and humidity, supporting next ...
Md Abu Sayeed Biswas +6 more
wiley +1 more source
Highly Flexible and Conformable ZnO/FeGa Magnetoelectric Heterostructures for Skin wound Healing
Advanced Science, EarlyView.The magnetic field‐induced electric field generated by a highly flexile ZnO(piezoelectric)/FeGa(magnetostrictive) magnetoelectric heterostructure embedded in the low Young's modulus elastomer PDMS has been used to stimulate the wound healing processes.
Filippos Perdikos +17 more
wiley +1 more source
InorganicsWe performed quantum chemical calculations on the geometries, electronic structures, bonding properties, and stability strategy of endohedral metallofullerenes TM@C28 (TM = Sc−, Y−, La−, Ti, Zr, Hf, V+, Nb+, Ta+). Our calculations revealed that there are
Dong Liu, Yuan Shui, Tao Yang
doaj +1 more source
Solvent-induced local environment effect in plasmonic catalysis. [PDF]
Nanoscale Adv, 2023 Le T, Wang B.
europepmc +1 more source
Quantum-Trained AI Enables Inverse Design of Organic Frontier Orbitals at Billion-Scale. [PDF]
Adv Sci (Weinh)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 ...
Ko Y, Kim SJ, Kim KC.
europepmc +2 more sources
ML Workflows for Screening Degradation‐Relevant Properties of Forever Chemicals
Advanced Science, EarlyView.The environmental persistence of per‐ and polyfluoroalkyl substances (PFAS) necessitates efficient remediation strategies. This study presents physics‐informed machine learning workflows that accurately predict critical degradation properties, including bond dissociation energies and polarizability.
Pranoy Ray +3 more
wiley +1 more source
HOMO and LUMO for raltegravir (12) and for the most (2) and least active (37) molecules.
, 2014 HOMO and LUMO for raltegravir (12) and for the most (2) and least active (37) molecules.
Luciana L. de Carvalho (507386) +5 more
core +1 more source
Efficient Screening of Organic Singlet Fission Molecules Using Graph Neural Networks
Advanced Science, EarlyView.A high‐throughput screening framework based on graph neural networks (GNNs) and multi‐level validation facilitates the identification of singlet fission (SF) candidates. By efficiently predicting excitation energies across 20 million molecules, and integrating TDDFT calculations, synthetic accessibility assessments, and GW+BSE calculations, this ...
Li Fu +5 more
wiley +1 more source
Advances and Perspectives in Graphene‐Based Quantum Dots Enabled Neuromorphic Devices
Advanced Science, EarlyView.Graphene‐based QDs are zero‐dimensional carbon nanomaterials with pronounced quantum confinement and tunable electronic structures. Herein, we summarize their synthesis strategies and functionalization methods, and highlight their functional roles and operating mechanisms in devices, as well as recent advances in neuromorphic electronics. We anticipate
Yulin Zhen +9 more
wiley +1 more source
Mg-MOF-74: A novel material for adsorption and detection of toxic gases
AIP AdvancesThis study investigated the adsorption characteristics of toxic gases such as CO, H2S, SO2, NH3, and NOx (x = 1,2) on Mg-MOF-74 using the framework of density functional theory as implemented in the Gaussian-09 and Quantum ESPRESSO suites of the programs.
Dipak Adhikari +3 more
doaj +1 more source