Results 101 to 110 of about 114,417 (310)

Engineered Substrate‐Free Small Molecules for Enhanced Raman Scattering and Photothermal Conversion Efficiency

Advanced Science, EarlyView.
A molecular engineering strategy is developed to increase the stacking‐induced intermolecular charge transfer‐enhanced Raman scattering (SICTERS) intensity and photothermal conversion efficiency of electron donor‐acceptor‐donor (D–A–D) molecules. This approach enables to design SICTERS‐mediated photo‐theranostic agents for substrate‐free Raman image ...
Sheng Yu, Shuai Gao, Yongming Zhang, Sihang Zhang, Jingwen Sun, Wenxian Zhang, Tingting Li, Kai Cui, Zeyu Xiao, Wei Lu   +9 more
wiley   +1 more source

Coordination Geometry Tuning in a Single‐Atom Nanozyme to Mimic Metalloenzymes with Nonplanar Active Site

Advanced Science, EarlyView.
Correlation between coordination geometry and catalytic activity of carbonic anhydrase‐mimetic single‐atom Zn–N4 active sites is revealed. Among tetrahedral, distorted tetrahedral, and square‐planar Zn–N4 geometric configurations, the distorted tetrahedral Zn–N4 exhibits superior CO2 hydrolysis performance. This is attributed to increased Lewis acidity,
Hyesung Lee, Changjoon Keum, Choah Kwon, Sangtae Kim, Youngdo Jeong, Sang‐Yup Lee   +5 more
wiley   +1 more source

Complexation and Structure Elucidation of the Axial Conformers of Mono- and (±)-trans-1,2-Disubstituted Cyclohexanes by Enantiopure Alleno-Acetylenic Cage Receptors

CHIMIA, 2018
Single crystal X-ray diffraction is a powerful method to unambiguously characterize the structure of molecules with atomic resolution.
Cornelius Gropp, Nils Trapp
doaj   +1 more source

Boron Difluoride Formazanate Dye With Donor Planarization Engineering for 1060 nm Laser Activated Photothermal Theranostics

Advanced Science, EarlyView.
The donor engineering strategy enhances the planarity of the π‐conjugated molecular framework, thereby promoting stronger intramolecular charge transfer (ICT). This structural refinement in FBDFDPA leads to a pronounced bathochromic shift in absorption from the NIR‐I to the NIR‐II region, enabling effective photothermal therapy (PTT) for tumors within ...
Kang Xu, Mengchen Luo, Weili Wang, Tian Zhang, Yang Chen, Jinjun Shao, Peng Chen, Xiaochen Dong, Yu Cai   +8 more
wiley   +1 more source

1-(2-Furoyl)-3-(2-methoxy-4-nitrophenyl)thiourea

Acta Crystallographica Section E, 2013
The asymmetric unit of the title compound, C13H11N3O5S, contains two independent molecules, which are linked by a pair of intermolecular N—H...S hydrogen bonds, forming an R22(8) ring motif.
Ray J. Butcher, Sema Öztürk Yildirim, Sushil K. Gupta, Durga P. Singh, Seema Pratap   +4 more
doaj   +1 more source

Getting 'ϕψχal' with proteins: minimum message length inference of joint distributions of backbone and sidechain dihedral angles. [PDF]

Bioinformatics, 2023
Amarasinghe PR, Allison L, Stuckey PJ, Garcia de la Banda M, Lesk AM, Konagurthu AS.   +5 more
europepmc   +1 more source

Chiral 3D Perovskite Single Crystals Realized by Lattice Expansion

Advanced Science, EarlyView.
A novel chiral 3D perovskite [(R/S)‐3APr]2Pb4I12·2H2O single crystal is reported. This structure can accommodate large chiral diammonium cations while maintaining 3D skeletons by modulating the connectivity of [M2X10] dimers. The chiral 3D perovskite photodetectors exhibit notable circularly polarized light (CPL) detection performance.
Lin Wang, Wei Hao, Shen Chen, Jie Ren, Hanying Li   +4 more
wiley   +1 more source

1-Benzhydryl-4-(4-chlorophenylsulfonyl)piperazine

Acta Crystallographica Section E, 2008
The title compound, C23H23ClN2O2S, was synthesized by the nucleophilic substitution of 1-benzhydrylpiperazine with 4-chlorophenylsulfonyl chloride. The piperazine ring is in a chair conformation.
K. S. Rangappa, J. Shashidhara Prasad, M. A. Sridhar, K. Vinaya, S. Naveen, H. R. Girisha   +5 more
doaj   +1 more source

Dataset of normalized probability distributions of virtual bond lengths, bond angles, and dihedral angles for the coarse-grained single-stranded DNA structures. [PDF]

Data Brief, 2022
Qian JL, Sun LZ.
europepmc   +1 more source

Active Learning‐Assisted Exploration of [PO40Mo12]3− for Alzheimer's Therapy Insights

Advanced Science, EarlyView.
Bayesian Optimization coupled with active learning to uncover the interaction mechanism of [PO40Mo12]3− on amyloid‐β peptide. Abstract Alzheimer's disease (AD), involving amyloid‐β (Aβ) aggregation, has potential therapeutic modulators in polyoxometalates (POMs) like [PMo12O40]3−.
Lincan Fang, Ruoxue Peng, Luping Xia, Gui‐lin Zhuang   +3 more
wiley   +1 more source