Results 71 to 80 of about 4,478,609 (243)

Methyl 5-chloro-4-hydroxy-2,2-dioxo-1H-2λ6,1-benzothiazine-3-carboxylate: structure and Hirshfeld surface analysis

Acta Crystallographica Section E: Crystallographic Communications, 2020
The title compound, C10H8ClNO5S, which has potential analgesic activity, crystallizes in space group P21/n. The benzothiazine ring system adopts an intermediate form between sofa and twist-boat conformations.
Svitlana V. Shishkina, Lidiya A. Petrushova, Kateryna O. Burian, Andrii I. Fedosov, Igor V. Ukrainets   +4 more
doaj   +1 more source

Engineering Synergistic Intra‐/Intermolecular Conformational Locking via Side‐Chain Branching: A β‐Sheet‐Inspired Strategy for Planar NIR‐II Phototheranostic Aggregates

Advanced Science, EarlyView.
A bio‐inspired side‐chain branching strategy is developed to orchestrate a dual noncovalent conformational locking (NoCL) network, enabling the construction of perfectly planar NIR‐II phototheranostic aggregates. Such structural precision maximizes light‐harvesting efficiency and optimizes exciton dynamics, ensuring synchronized enhancements in NIR‐II ...
Cheng Lu, Qian Jia, Bo Wu, Chao Li, Ryan T. K. Kwok, Tie‐Gen Chen, Jianwei Sun, Zheng Zhao, Teng‐Teng Chen, Zhongliang Wang, Jacky W. Y. Lam, Ben Zhong Tang   +11 more
wiley   +1 more source

Molecular Engineering of a Mixed‐Spacer System Toward High‐Performance Polycarbazole Anion‐Exchange Membranes

Angewandte Chemie, EarlyView.
Mixed‐spacer polycarbazole membranes balance conductivity, swelling, and stability by tuning hydration and ionic connectivity. The optimized membrane reaches 184 mS cm−1 hydroxide conductivity and 2.51 W cm−2 peak power density, offering a promising strategy for high‐performance ether‐free AEMs.
Hao Liu, Yingdan Cui, Chanikya D. Jayawardana, Mohammed Al Murisi, Hai Zhao, Md Waliullah Hossain, Zhitao Hu, Cem Arkun, Iftikhar Ahmad, Qi Wang, Sophya Garashchuk, William Mustain, Chuanbing Tang   +12 more
wiley   +2 more sources

AI‐Assisted Engineering of Glycyrrhizic Acid/Simvastatin Nanocrystals for Multifunctional Treatment of Bacterial Osteomyelitis

Advanced Science, EarlyView.
Through AI‐assisted screening from FDA‐approved API to overcome the limitations of bacterial osteomyelitis treatment, glycyrrhizic acid and simvastatin are identified as a multifunctional combination capable of self‐assembling into mechanism‐targeting nanocrystals that effectively neutralize reactive oxygen species, suppress M1 macrophage polarization,
Yu Han, Yao Zhao, Chengbo Yang, Miao Niu, Jun Dai, Quanxin Ning, Kai Xiao, Jinzheng Liang, Wensheng Zhang, Liang Wang, Dan Shao, Dongsong Li   +11 more
wiley   +1 more source

Short Sb···Sb Contacts in Polymorphic Tris(p‐Tolyl)Antimony: A Hallmark of Organoantimony(III) Solid‐State Chemistry?

Angewandte Chemie, EarlyView.
Discovery of polymorphism in solid tris(p‐tolyl)antimony(III) highlighted short, direct antimony‐antimony contacts, with interatomic separation shorter than the sum of the van der Waals radii, and calculated interaction energy of ca. 26 kJ mol−1 that includes a significant dispersion component.
Imogen Suh, Michael Ferguson, Filip Topić, Fu‐Qiang Gong, Mihails Arhangelskis, Hatem M. Titi, D. Scott Bohle, Vinko Nemec, Levente Kiss, Andrew J. Morris, Cristian Silvestru, Dominik Cinčić, Tomislav Friščić   +12 more
wiley   +2 more sources

Rationalising molecular crystal structures using Hirshfeld surfaces [PDF]

Acta Crystallographica Section A Foundations and Advances, 2014
Hirshfeld surface analysis [1] has very quickly become a routine tool for rationalising and visualising intermolecular interactions in crystals. The serendipitous discovery of an intriguing and novel way to identify the space `belonging' to a molecule in a crystal has led to the development of a suite of computational tools that facilitate a deeper ...
openaire   +1 more source

Anchor Engineering of Hole‐Selective Enamine‐Based Self‐Assembling Monolayers for Perovskite Solar Cells

Advanced Science, EarlyView.
This work presents novel enamine‐based self‐assembling monolayers with engineered anchoring groups as hole‐selective contacts for inverted perovskite solar cells. The conjugated molecular design suppresses interfacial defects, optimizes charge extraction, and prevents aggregation.
Deimante Krisiune, Yuxuan Yang, Yongde Xu, Hao Tian, Chuanxiao Xiao, Jianxing Xia, Mahan Saberi Zafarghandi, Ali Keshavarz Mohammadian, Negar Ashari Astani, Kasparas Rakstys, Yi Zhang, Vytautas Getautis   +11 more
wiley   +1 more source

Microenvironmental Tuning in Isostructural Conjugated Metal–Organic Frameworks for Superior Photocatalytic H2O2 Generation

Angewandte Chemie, EarlyView.
Two isostructural conjugated‐MOFs (Fe‐Tp and Mn‐Tp) photocatalysts were engineered with nonequivalent microenvironmental redox tuning for hydrogen peroxide production. The manganese analog engages both the oxygen reduction reaction and the water oxidation reaction while suppressing decomposition, delivering 10 487 µmol g−1 h−1 with an apparent quantum ...
Kayaramkodath Chandran Ranjeesh, Avanti Chakraborty, Pilar Pena Sánchez, Jose Ignacio Martinez, Abdul Khayum Mohammed, Nada Elmerhi, Stefano Canossa, Matjaž Finšgar, Felipe Gándara, Pradip Pachfule, Dinesh Shetty   +10 more
wiley   +2 more sources

Computationally Evidence‐Grounded Sequence‐First Design of Peptide Binders

Advanced Science, EarlyView.
BOND‐PEP enables controllable, sequence‐first peptide binder design by grounding generation in binding evidence retrieved for each target. It uses topology‐conditioned message passing to integrate relevant peptide examples with the target protein sequence, forming a residue‐level representation that guides the generation of diverse, target‐specific ...
Wenze Ding
wiley   +1 more source

(E)-1-(2,6-Dichlorophenyl)-2-(3-nitrobenzylidene)hydrazine: crystal structure and Hirshfeld surface analysis

Acta Crystallographica Section E: Crystallographic Communications, 2020
The stabilized conformation of the title compound, C13H9Cl2N3O2, is similar to that of the isomeric compound (E)-1-(2,6-dichlorophenyl)-2-(2-nitrobenzylidene)hydrazine.
Zeliha Atioğlu, Mehmet Akkurt, Namiq Q. Shikhaliyev, Gulnar T. Suleymanova, Gulnare V. Babayeva, Nurana V. Gurbanova, Gunay Z. Mammadova, Sixberth Mlowe   +7 more
doaj   +1 more source