Fine-Tuning Directional Message Passing Neural Networks: Predicting Properties of Conjugated Organic Polymers with High Accuracy. [PDF]
Polymers (Basel)Koskin IP, Petrosyan LS, Kazantsev MS.
europepmc +1 more source
Advanced Science, EarlyView.Fused‐ring engineering unlocks record efficiency in vacuum‐deposited organic solar cells. By replacing linear π‐bridges with fused‐ring analogues in triarylamine‐based donors, we achieve enhanced molecular planarity, red‐shift optical absorption, minimize energy loss and optimized phase separation.
Yun‐Fei Li +13 more
wiley +1 more source
Advanced Science, EarlyView.Dual‐state activation of singlet and triplet excitons is achieved in perylene‐based nanomicelles via donor engineering. By synergistically pairing charge transfer with energy transfer pathways, while concurrently enabling pollutant pre‐enrichment, this strategy establishes spatial coupling between efficient ROS generation and rapid mineralization ...
Chenfan Xie +8 more
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Modeling and experimental insight into the electronic and structural properties of Sodium alginate/Polypyrrole/Titanium dioxide nanocomposites. [PDF]
Sci RepSalem AM +4 more
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Advanced Science, EarlyView.Ti‐doped Zr/Ti bimetallic MOFs activate neighboring Zr sites to selectively capture phospholipids from serum through cooperative interactions. In nontargeted screening, the material minimizes matrix interference, expands detectable feature coverage, and enables broad recovery of diverse chemical hazards, providing a powerful cleanup strategy for LC ...
Yanmin Liang +5 more
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Partial Sigma Covalent Bonding in Transition Metals. [PDF]
J Comput ChemNguyen LH, Truong TN.
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The Preparatory (Anti)Bonding Character of Molecular Orbitals
Advanced Science, EarlyView.Herein, a concept to qualitatively predict changes in bond dissociation energies upon reduction or oxidation of molecular compounds is introduced. Changing the population of so‐called preparatory molecular orbitals influences how molecular fragments are relaxing after bond cleavage, which is shown for isolated organometallic aluminum compounds as well ...
Jonas O. Wenzel +10 more
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Predicting electronic properties of molecules: a stacking ensemble model for HOMO and LUMO energy estimation. [PDF]
RSC AdvMahmoudi O, Kim MH.
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Flanking‐Group Engineering Unlocks Emerging Functionalities in Diketopyrrolopyrrole Semiconductors
Advanced Science, EarlyView.This review presents a comprehensive and unified perspective of flanking‐group engineering in Diketopyrrolopyrrole (DPP) based organic semiconductors that connects molecular‐level design with cross‐device functionalities. By integrating insights from molecular design, solid‐state packing, and device physics, this review seeks to establish general ...
Xiaoyun Wu +5 more
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Systematic Engineering of Acceptor Substituents in Blue TADF Emitters for Optimized Excited-State Dynamics and OLED Performance. [PDF]
ACS OmegaLiu J +5 more
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