Results 131 to 140 of about 149,322 (236)
Advanced Science, EarlyView.Conjugated poly(imide dioxime)‐based microspheres establish a radiometal coordination‐driven conformational interlocked network with ultra‐high radiostability. This platform enables low‐temperature, multi‐radionuclide labeling for SPECT/PET/MRI imaging and radionuclide therapy. Mechanistic insights from EXAFS and DFT reveal enhanced stability, while in
Xiao Xu +10 more
wiley +1 more source
Gold-Caged Metal Clusters with Large HOMO−LUMO Gap and High Electron Affinity
, 2016 We report a series of isoelectronic gold-caged metal clusters, M@Au14 (M = Zr, Hf), and anion clusters, M@Au14- (M = Sc, Y), all having a calculated HOMO−LUMO gap larger than the well-known tetrahedral cluster Au20the 3D metal cluster with a very large ...
Xiao Cheng Zeng (1273674) +2 more
core +1 more source
Physics‐Guided Descriptors Enable Data‐Efficient Prediction of Battery Coulombic Efficiency
Advanced Science, EarlyView.This work integrates multiscale simulations with data‐driven approaches to predict Coulombic efficiency (CE). Multiscale simulations of battery systems are performed to extract Physics‐Guided descriptors and construct a dataset. Machine learning models trained on this dataset are then subjected to interpretable analysis to identify the most influential
Qintao Sun +9 more
wiley +1 more source
Isomeric Ag14 Nanoclusters With Distinct Photophysical and Nanomechanical Properties
Advanced Science, EarlyView.Ligand‐shell isomerism in atomically precise Ag14 nanoclusters is demonstrated to regulate core distortion, photoluminescence, and mechanical properties. Subtle changes in phosphine ligand arrangement drive a pronounced emission shift from green to red and alter crystal rigidity, revealing a direct structure‐property correlation that offers new design ...
Vivek Yadav +14 more
wiley +1 more source
BN- and B2N2-coronenes: Singlet and triplet state aromaticity, HOMO-LUMO and S0-T1 energy gap
BN/CC isosterism has emerged as a useful strategy for modulating chemical and physical properties of PAHs, which find applications in organic electronics.
Baranac-Stojanović, Marija
core +1 more source
Black Hole Quencher‐Enhanced Plasmonic Photothermal Conversion
Advanced Science, EarlyView.Researchers have developed a universal method to boost plasmonic photothermal conversion by attaching black hole quencher (BHQ) molecules to matched metal nanostructures. This hybrid approach increases efficiency by roughly threefold, reaching up to 69.1% in the near‐infrared‐II window.
Ruiyuan Zhang +3 more
wiley +1 more source
, 2019 Conducting polymers have received a lot of attention in various fields due to their tunable properties. Density functional theory (DFT) calculations were carried out to investigate the tunable nature of band gaps and HOMO and LUMO levels of polythiophene
Jayasundara, Saumya
core
MIS FTALOSIANIN KOMPLEKSIDAGI IZOINDOL LIGANDINING HOMO-LUMO TAHLILI
Ligand molekulasining elektron zichligi taqsimoti, HOMO-LUMO energiya oralig‘i, dipol momenti, elektrostatik potensial yuzalari hamda reaktivlik indekslari aniqlanib, ularning kompleksning umumiy barqarorligiga ta’siri tahlil etildi.
ESHMURODOV, SHOXRUH +2 more
core +1 more source
Advanced Science, EarlyView.A bio‐inspired side‐chain branching strategy is developed to orchestrate a dual noncovalent conformational locking (NoCL) network, enabling the construction of perfectly planar NIR‐II phototheranostic aggregates. Such structural precision maximizes light‐harvesting efficiency and optimizes exciton dynamics, ensuring synchronized enhancements in NIR‐II ...
Cheng Lu +11 more
wiley +1 more source
Computational Study of C2-C10 Carbon Cluster Stability via HOMO-LUMO Gaps Analysis
The exploration of linear and cyclic carbon clusters has been a topic of widespread interest in recent years, particularly in materials discovery and nanotechnology.
James, Anna +2 more
core +2 more sources