Results 121 to 130 of about 1,676,724 (246)

Ligand‐Dependent Locally Excited and Charge‐Transfer Emission in Linear Copper(I) Mesoionic Carbene Luminophores

Advanced Optical Materials, EarlyView.
Ligand engineering enables precise control of emission in linear Cu(I) complexes by tuning donor–acceptor interactions between electron‐rich amines and π‐accepting mesoionic carbenes. Naphthyl‐substituted carbenes promote locally excited phosphorescence with vibronic structure, whereas electron‐rich amides combined with electron‐poor carbenes favor ...
Felix León, Changfeng Si, Chenfei Li, Adisak Thanetchaiyakup, Thomas V. Papineau, Denis Jacquemin, Eli Zysman‐Colman, Han Sen Soo   +7 more
wiley   +1 more source

Recent Advances in Laser‐Induced Graphene‐Based Gas Sensors: From Sensing Mechanisms to Biomedical Applications

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, Ankan Dutta, Shuvendu Das, Abu Musa Abdullah, Wanqing Zhang, Fatema Tuz Zohra, Huanyu Cheng   +6 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

2,2'-Biphospholes: building blocks for tuning the HOMO-LUMO gap of π-systems using covalent bonding and metal coordination.

, 2011
International audiencenew angle: The insertion of a 2,2′-biphosphole subunit into π-conjugated systems offers a new way to control the HOMO-LUMO gap. Tuning of the dihedral angle (θ) between the two phosphorous heterocycles, either by metal coordination ...
Wang, Zisu, Muriel Hissler, Tondelier, Denis, Zuoyong Wang, Mathey, François, Yu, Liujian, Denis Tondelier, Chen, Hui, François Mathey, Zisu Wang, Hissler, Muriel, Wylliam Delaunay, Christophe Lescop, Lescop, Christophe, Zheng Duan, Geffroy, Bernard, Liujian Yu, Bernard Geffroy, Joly, Damien, Jin Li, Régis Réau, Duan, Zheng, Hui Chen, Wang, Zuoyong, Damien Joly, Réau, Régis, Delaunay, Wylliam, Li, Jin   +27 more
core   +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, Laia Bagur, Cristina Vaca, Aritz Lafuente, Joaquin Llacer‐Wintle, Bojan Ambrožič, Christina Stefani, Minsoo Kim, Goran Dražić, Darja Lisjak, Jordi Sort, Xiang‐Zhong Chen, Maria Jose Esplandiu, Salvador Pané, Carme Nogués, Josep Nogués, Andreu Blanquer, Borja Sepúlveda   +17 more
wiley   +1 more source

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, Andrew R. Castillo, Manoj Kolel‐Veetil, Surya R. Kalidindi   +3 more
wiley   +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, Longfei Lv, Fan Zhang, Si Zhou, Weiwei Gao, Jijun Zhao   +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, Wei Zeng, Zherui Zhao, JiYu Zhao, Ziyan Huang, Zhuo Chen, Kui Zhou, Guanglong Ding, Su‐Ting Han, Ye Zhou   +9 more
wiley   +1 more source

DEPENDENCE OF HOMO–LUMO GAP OF DNA BASE PAIR STEPS ON TWIST ANGLE: A DENSITY FUNCTIONAL APPROACH

, 2018
Electronic structure calculations of all 10 unique base pair (bp) steps have been calculated to study the interaction energies of the bp steps, density of states (DOS), projected density of states (pDOS) using the density functional theory (DFT).
Mukherjee, Sanchita,, Sanyal, Biplab,, BIPLAB SANYAL, SANCHITA MUKHERJEE, Samanta, Sudipta,, DEVANATHAN RAGHUNATHAN, Raghunathan, Devanathan,, SUDIPTA SAMANTA   +7 more
core   +1 more source

Ultra‐Radiostable Covalent Conformationally Interlocked Networks Enabling a Universal Radiometal‐Labeling Platform for Cancer Radioembolization

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, Zhenwen Zhao, Yangjie Wang, Zhigang Liu, Zhijie Liu, Xiaoling Li, Zhichen Mao, Lu Xu, Gan Lin, Gang Liu, Hongjuan Ma   +10 more
wiley   +1 more source