Results 91 to 100 of about 85,379 (320)

Enhanced Li‐Ion Battery Performance with Hybrid MXene/GnR Electrodes: Heterojunctions and Engineered Architectures Supported by DFT Mechanistic Studies for Improved Rate Performance, Stability & Capacity

Advanced Functional Materials, EarlyView.
Lithium‐ion batteries (LIBs) remain central to energy storage but suffer from slow ion transport and degradation. Here, we present a binder‐free Ti3C2Tx MXene/GnR hybrid electrode with a porous 3D architecture formed via freeze casting. The structure enhances conductivity, ion transport, and stability, delivering 401 mAh/g, ∼97% efficiency, and 92 ...
Sara Mohseni Taromsari, Meysam Salari, Dipali Nayak, Saeed Habibpour, Ling Wei Hwang, Cristopher Carreiro, Carlos M. Da Silva, Aiping Yu, Chul B. Park, Cristina H. Amon, Hani E. Naguib   +10 more
wiley   +1 more source

New Type of Halogen Bond: Multivalent Halogen Interacting with π- and σ-Electrons

Molecules, 2017
MP2/aug-cc-pVTZ calculations were performed for complexes of BrF3 and BrF5 acting as Lewis acids through the bromine centre, with species playing a role of Lewis base: dihydrogen, acetylene, ethylene, and benzene. The molecular hydrogen donates electrons
Sławomir J. Grabowski
doaj   +1 more source

Halogen bonds in biological molecules [PDF]

Proceedings of the National Academy of Sciences, 2004
Short oxygen–halogen interactions have been known in organic chemistry since the 1950s and recently have been exploited in the design of supramolecular assemblies. The present survey of protein and nucleic acid structures reveals similar halogen bonds as potentially stabilizing inter- and intramolecular interactions that can affect ligand binding and ...
Auffinger, Pascal, Hays, Franklin A, Westhof, Eric, Ho, P Shing   +3 more
openaire   +2 more sources

Toward Stable Multivalent Metal Batteries: Understanding the Interfacial Chemistry for Magnesium and Calcium Metal Anodes

Advanced Functional Materials, EarlyView.
Interphase chemistry governs the stability of multivalent metal batteries. We summarize state‐of‐the‐art developments in calcium and magnesium metal batteries by focusing on the correlation among electrolytes, interphase layers, and the electrochemical performance of corresponding metal anodes.
Huijun Lin, Qi Meng, Juncai Long, Chuheng Cao, Zheng‐Long Xu   +4 more
wiley   +1 more source

Anion Recognition by Neutral and Cationic Iodotriazole Halogen Bonding Scaffolds

Molecules, 2020
A computational study of the iodide discrimination by different neutral and cationic iodotriazole halogen bonding hosts was carried out by means of Density Functional Theory.
Iñigo Iribarren, Goar Sánchez-Sanz, Cristina Trujillo   +2 more
doaj   +1 more source

Adsorption of diatomic halogen molecules on graphene: A van der Waals density functional study [PDF]

, 2010
The adsorption of fluorine, chlorine, bromine, and iodine diatomic molecules on graphene has been investigated using density functional theory with taking into account nonlocal correlation effects by means of vdW-DF approach. It is shown that the van der
Katsnelson, M. I., Keil, F. J., Lichtenstein, A. I., Rudenko, A. N.   +3 more
core   +2 more sources

Multi‐Scale Interface Engineering of MXenes for Multifunctional Sensory Systems

Advanced Functional Materials, EarlyView.
MXenes, as two‐dimensional transition metal carbides and nitrides, demonstrate remarkable capabilities for multifunctional sensing applications. This review systematically examines multi‐scale interface engineering approaches that enhance sensing performance, enable diverse detection functionalities, and improve system‐level compatibility in MXene ...
Jiaying Liao, Sin‐Yi Pang, Jianhua Hao
wiley   +1 more source

Marked influence of the nature of chemical bond on CP-violating signature in molecular ions $\mathrm{HBr}^{+}$ and $\mathrm{HI}^{+}$

, 2004
Heavy polar molecules offer a great sensitivity to the electron Electric Dipole Moment(EDM). To guide emerging searches for EDMs with molecular ions, we estimate the EDM-induced energy corrections for hydrogen halide ions $\mathrm{HBr}^{+}$ and $\mathrm ...
A. Dalgarno, Andrei Derevianko, Boris Ravaine, H. Lefebvre-Brion, I. B. Khriplovich, I. I. Bigi, R. Stutz, Sergey G. Porsev   +7 more
core   +1 more source

Halogenation effects in Intramolecular Furan Diels-Alder reactions:broad scope synthetic and computational studies [PDF]

, 2013
For the first time a comprehensive synthetic and computational study of the effect of halogen substitution on both furan and dienophile for the intramolecular Furan Diels-Alder (IMDAF) reaction has been undertaken.
Bebbington, Magnus William Paul, Paterson, Martin, Rae, Robert, Zurek, Justyna Marlena   +3 more
core   +1 more source

Investigation of Halogen Substitution Effects in π‐Conjugated Organic Ligands of Chiral Hybrid Perovskites on Their Chiroptical Activity

Advanced Functional Materials, EarlyView.
The role of novel thiophene‐based ligands with halogen substitutions in enhancing the chiroptical and optoelectronic properties of 2D chiral HOIPs has been investigated. By tailoring ligand design, enhanced CD and CPL properties are achieved, with improved CPL discrimination in photodetectors.
Boesung Kwon, Doyeong Yeo, In‐Chul Hwang, In Hwan Jung, Joon Hak Oh   +4 more
wiley   +1 more source