Results 141 to 150 of about 149,392 (288)

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

Mg-MOF-74: A novel material for adsorption and detection of toxic gases

AIP Advances
This 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, Ravi Karki, Kapil Adhikari, Nurapati Pantha   +3 more
doaj   +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

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 Au20the 3D metal cluster with a very large ...
Xiao Cheng Zeng (1273674), Satya Bulusu (1280157), Yi Gao (112914)   +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, Xuewei Gu, Yulin Jie, Hao Yang, Shuhong Jiao, Chao Tang, Yangping Sheng, Yuhao Lu, Ruiguo Cao, Tao Cheng   +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, Arijit Jana, Maya Khatun, Harshita Nagar, Sergei Lebedkin, Amit Mondal, Swetashree Acharya, Sami Malola, Sudhadevi Antharjanam, Moses Egor, Pijush Ghosh, Tomas Base, Manfred Kappes, Hannu Häkkinen, Thalappil Pradeep   +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, Xinru Chen, Lin Shen, Jin Li   +3 more
wiley   +1 more source

Computational investigation of the tunability of HOMO- LUMO levels and band gaps in conducting polymers

, 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