Results 181 to 190 of about 68,472 (270)

Potent DNA gyrase inhibitors bind asymmetrically to their target using symmetrical bifurcated halogen bonds. [PDF]

Nat Commun, 2021
Kolarič A, Germe T, Hrast M, Stevenson CEM, Lawson DM, Burton NP, Vörös J, Maxwell A, Minovski N, Anderluh M.   +9 more
europepmc   +1 more source

High‐Conductivity Electrolytes Screened Using Fragment‐ and Composition‐Aware Deep Learning

Advanced Science, EarlyView.
We present a new deep learning framework that hierarchically links molecular and functional unit attributions to predict electrolyte conductivity. By integrating molecular composition, ratios, and physicochemical descriptors, it achieves accurate, interpretable predictions and large‐scale virtual screening, offering chemically meaningful insights for ...
Xiangwen Wang, Muyang Chen, Gengyi Bao, Yan Lai, Jinghe Cao, Xinhua Liu, Rui Tan   +6 more
wiley   +1 more source

Catalytic Oxidation of Carbon-Halogen Bonds by Water with H₂ Liberation. [PDF]

J Am Chem Soc
You C, Lu L, Milstein D.
europepmc   +1 more source

Extension of an Atom-Atom Dispersion Function to Halogen Bonds and Its Use for Rational Design of Drugs and Biocatalysts. [PDF]

J Phys Chem A, 2021
Jedwabny W, Dyguda-Kazimierowicz E, Pernal K, Szalewicz K, Patkowski K.   +4 more
europepmc   +1 more source

Ion‐Confinement‐Assisted Erasure Purifies Oxidized MXene for Reuse

Advanced Science, EarlyView.
An erasure‐purification strategy removes surface‐derived TiO2 from oxidized Ti3C2Tx MXene by ion‐confinement‐induced interfacial conversion to soluble titanates, followed by brief acid washing. The scalable process enables approximately 70% material recovery, restores electrical conductivity, and recovers functional performance, including high ...
Xuefeng Zhang, Yujia Wu, Huayu Xu, Jinyi Ye, Yanfang Yang, Haohan Wu, Jiayi Lu, Hao Li, Dongxiao Kan, Jingfeng Wang, Hui Kang, Zhimin Fan   +11 more
wiley   +1 more source

Chalcogen-Bonded [Se-N]₂ Cyclic Supramolecular Synthons Enhanced by Halogen Bonds: Studies in the Gas Phase and Crystalline Phase. [PDF]

Int J Mol Sci
Miao S, Sun X, Zhang Y, Wang W.
europepmc   +1 more source

Single‐Atom Cobalt Species on Curved Hollow Carbon Sphere: Breaking Linear Scaling Relationship Limitations in Electrocatalytic Deactivation of Dilute Antibiotic Pollutants

Advanced Science, EarlyView.
A cobalt (Co)‐SACs consisting of single‐atom Co anchored on a nitrogen‐doped hollow porous carbon sphere (Co1/N‐HCS) is fabricated for electrocatalytic hydrodechlorination of dilute antibiotics. The hollow porous architecture of N‐HCS concentrates the antibiotics, while its curved surface promotes proton transfer at the Co1 site via localized electric ...
Jiahong Zou, Shenbin Zheng, Chunyang Dan, Huimin Sui, Wenyang Fu, Xiaoshu Lv, Boping Ren, Guangming Jiang, Hong Liu   +8 more
wiley   +1 more source

Interplay of Tetrel, Hydrogen, and Halogen Bonds in F₃GeOCl and HCN Complexes: A Comprehensive Theoretical Study of Dimers, Trimers, and Tetramers. [PDF]

J Phys Chem A
Frontera A, Emamian S.
europepmc   +1 more source

Multicenter (FX)n/NH3 Halogen Bonds (X = Cl, Br and n = 1–5). QTAIM Descriptors of the Strength of the X∙∙∙N Interaction [PDF]

, 2017
Gabriel J. Buralli, André Nicolai Petelski, Nélida M. Peruchena, Gladis L. Sosa, Darío J. R. Duarte   +4 more
openalex   +1 more source

Spatial Control Over Tether‐Tunable Coordination on Palladium for Divergent Synthesis of Bicyclo[n.1.0]alkanes via Oxidative Cyclopropanation of Enynes

Advanced Science, EarlyView.
We have developed a Pd‐catalyzed oxidative cyclopropanation of 1,n‐enynes employing cyclic diacyl peroxides as bifunctional reagents that serve as both tether‐tunable oxidants and spatially controlled dicarboxylate anions. ABSTRACT Bicyclo[n.1.0]alkanes are highly valuable scaffolds in drug discovery and synthetic chemistry.
Ting Yuan, Lei Shi
wiley   +1 more source