Results 171 to 180 of about 24,331 (288)

Substrate‐Affinitive P‐Type Azapolycyclic Photosensitizer for Chemoselective Nitrilization Under Mild Conditions

Advanced Science, EarlyView.
We developed a series of quinoxalinoquinoxaline (QQ) photosensitizers featuring high and tunable excited‐state reduction potentials (E(PC•+/PC*) = –1.76 to –2.05 V vs. SCE). Their hydrogen‐bonding interaction with carbonyl substrates enables selective single‐electron transfer events for selective nitrilization of 1° amides, offering a tunable ...
Seongwoo Bae, Dongwook Kim, Jinwoo Kim
wiley   +1 more source

When Do Band Gap Calculations Agree with Experiments in Monolayer-Protected Cu₁₄ and Au₂₀ Atomically Precise Nanoclusters? A (TD)-DFT Comparison of HOMO-LUMO, Fundamental, Optical, and Electrochemical Energy Gaps. [PDF]

J Phys Chem C Nanomater Interfaces
Elhajj S, Sarkar A, Wang Y, Jin R, Hu G, Wang G, Gozem S.   +6 more
europepmc   +1 more source

Atomic Interlayer Mo–N4 Sites Enable Rapid Charge Transfer and Efficient CO2 Photoreduction

Advanced Science, EarlyView.
This work achieved efficient CO2 activation and ultrafast interlayer electron transport in a 2D COF by constructing atomic‐level Mo‐N4‐induced interlayer electron bridges (IEB), thereby kinetically and thermodynamically co‐driving the photocatalytic coupling of CO2 reduction with 4‐methoxybenzyl alcohol oxidation.
Lijuan Sun, Haiwei Su, Zhen Chen, William Orbell, Guijie Liang, Weikang Wang, Lele Wang, Juan Yang, Qinqin Liu, Junhua Li   +9 more
wiley   +1 more source

Comparative study of armchair and zigzag graphene quantum dots as HIV-1 protease inhibitors. [PDF]

Sci Rep
Ibrahim A, Elhaes H, Ibrahim MA.
europepmc   +1 more source

Dumbbell‐Structured Plasmonic‐Enhanced Optical Nanoprobes Boosting Photo‐Magnetic‐Acoustic Multimodal Imaging‐Guided Photodynamic‐Photothermal Synergistic Treatment and Immunogenic Death in Nasopharyngeal Carcinoma

Advanced Science, EarlyView.
This study reports a novel rationally‐designed optical nanoprobe based on dumbbell‐shaped mesoporous silica‐coated gold nanorods, loaded with rare‐earth oxides, photosensitizers, and tumor‐targeted peptides, enabling plasmonic‐enhanced multimodal imaging and PTT‐PDT synergy.
Baikang Zhuang, Yubiao Yang, Wen Han, Yi Tang, Chengxin Yao, Fuli Zhao, Wenxiao Fang, Jinjie Li, Xiaolan Huo, Yiqian An, Yuanzhi Shao, Botao Gao, Jinchang Yin   +12 more
wiley   +1 more source

Integrated xTB and simplified Tamm-Dancoff analysis of composition-dependent electronic structure in GaInZnP/ZnSe_yS_1-y core/shell quantum dots with DFT and TDDFPT benchmarking. [PDF]

J Mol Model
Adegoke O, Achadu OJ.
europepmc   +1 more source

Laser‐Induced Periodic Phase‐Transition of 2D‐MoTe2 Nanograting Template for Frequency‐Shift Digital‐SERS Immunoassay of Autoimmune Disease

Advanced Science, EarlyView.
A protocol of fs‐laser‐induced periodic phase‐transition of 2D‐MoTe2 template, inducing AuNPs@1T’‐MoTe2 nanograting, is developed. The labeled AuNPs@1T’‐MoTe2 substrate conjugated with specialized immunoglobulin G demonstrates an unexpectedly high discrimination accuracy close to unity for serological diagnosis of rheumatoid arthritis by frequency ...
Yao Yao, Lulu Cao, Xiaolin Sun, Qiang Wang, Zhiyang Xu, Tianrui Zhai, Yan Zhao, Yijian Jiang, Zhanguo Li, Yinzhou Yan   +9 more
wiley   +1 more source

Effect of boron-doping and electric field on CO₂ adsorption on C₆₀ fullerene. A DFT study. [PDF]

J Mol Model
Domínguez-Trujillo MDC, Dorazco-González A, Mandujano-Ramírez HJ, Flores-Chan JE, Sierra-Grajeda JMT, Martinez-Vargas S.   +5 more
europepmc   +1 more source

Janus‐Type Electrostatic Potential Gradient‐Activated Dynamic Zn2+‐Coordinating Nitrogen Sites in Molecularly Locked Nanocellulose Separators for Stable Zinc‐Ion Batteries

Advanced Science, EarlyView.
A multifunctional benzimidazole‐terminated CNF separator is constructed via a PEI‐mediated covalent locking strategy, generating dense zincophilic sites that accelerate Zn2+ transport and desolvation while enabling uniform Zn (002) deposition and suppressing side reactions.
Jie Liang, Shuxin Yang, Shuaiqi Zhao, Haitao Yang, Jingyuan Li, Jiaming Dong, Junwen Duan, Hao Yang, Yue Li, Yaxin Wang, Meilin Li, Ying Liu, Zhitao Shen, Rong Liu, Ruirui Cao, Fumin Li, Minshen Zhu, Yang Huang   +17 more
wiley   +1 more source

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