Results 221 to 230 of about 46,720 (301)

DFT study of dithiafulvenyl phenothiazine double donor dyes modulated by π-spacer engineering. [PDF]

iScience
Zhang H, Wang Y, Tang G, Zhao J.
europepmc   +1 more source

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, Johannes Werner, Pascal Weisenburger, Joachim Podlech, Ralf Köppe, Ingo Krossing, Dieter Fenske, Andreas Reiß, Claus Feldmann, Israel Fernández, Frank Breher   +10 more
wiley   +1 more source

Designing Diaryl Sulfide Electronic Properties: A Comprehensive DFT Guide to HOMO-LUMO Gaps and Reactivity Descriptors. [PDF]

ACS Omega
da Silva RS.
europepmc   +1 more source

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, Shanshan Zhou, Meng Li, Aung Ko Ko Kyaw, Xiao‐Lei Shi, Qian Liu   +5 more
wiley   +1 more source

Attosecond Momentum-Resolved Resonant Inelastic X-ray Scattering for Imaging Coupled Electron-Hole Dynamics. [PDF]

J Phys Chem Lett
Radionov M, Popova-Gorelova D.
europepmc   +1 more source

Adaptive Cu Reconstruction in Heterostructure Drives High‐Rate Nitrate‐to‐Ammonia Conversion

Advanced Science, EarlyView.
An adaptively reconstructed Cu/CoOX heterojunction, featuring a surface‐localized, hydroxyl‐rich oxidized Cu species, forms in situ from a CuO/CoOX (Co1Cu9OX) pre‐catalyst during electrochemical nitrate reduction. The self‐adaptive reconstruction and the incorporation of heterostructure regulate nitrogen‐containing intermediate adsorption and *H supply,
Chunyu Yuan, Saikat Bolar, Yongzheng Zhang, Akitaka Ito, Tatsuhiko Ohto, Takeshi Fujita   +5 more
wiley   +1 more source

Vertical substitution strategy to enable cooperation between spin-orbit coupling and transition dipoles for organic phosphorescence. [PDF]

Nat Commun
Hayashi K, Shimura R, Miyashita R, Hirata S.   +3 more
europepmc   +1 more source

LRG1 Drives Pathological Angiogenesis by Disrupting Neutrophil Mitochondrial Homeostasis in Bladder Cancer

Advanced Science, EarlyView.
In bladder cancer, LRG1 binds to ANXA2 to trigger mitochondrial ROS‐dependent NETosis. This pathogenic cascade actively uncouples endothelial‐mural cell interactions, driving profound vascular destabilization. Consequently, targeting the LRG1‐ANXA2 axis attenuates the neutrophil burden and induces structural vascular normalization, offering a powerful ...
Dongshan Chen, Cong Zhang, Song Xue, Yuan Zeng, Haochen Cui, Chenfei Wang, Jiayi Feng, Lei Yan, Yuanwei Zang   +8 more
wiley   +1 more source

DFT based photophysical assessment of 2-substituted-3-(pyridin-2-yl)-benzo-[d][1,3]-azaphosphole P-oxide for organic optoelectronic applications. [PDF]

Sci Rep
Shoaib MM, Iftikhar F, Mahmood T, Ayub K, Niaz B.   +4 more
europepmc   +1 more source

Polarization Engineering in Vinylene‐Linked COFs Toward Efficient Neuromorphic Computing

Advanced Science, EarlyView.
A vinyl‐linked covalent organic framework (COF‐DIBPY) was synthesized on a conductive substrate for memristor applications. Redox reactions and bromide migration enable low‐voltage (0.5V) conductance switching with high analog on/off ratio (15.7). The device was further integrated into a speech emotion recognition system for acoustic simulation and ...
Hao Wang, Lei Zhao, Haoyuan Yao, Qiongshan Zhang, Fuzhen Xuan, Bin Zhang   +5 more
wiley   +1 more source