Results 91 to 100 of about 1,771,283 (231)

Machine Learning‐Assisted Simulations and Predictions for Battery Interfaces

Advanced Intelligent Systems, EarlyView.
This review summarizes machine learning (ML)‐assisted simulations and predictions at battery interfaces. It highlights how employing ML algorithms with machine vision, enables the lithium dendrite growth simulation, the solid–electrolyte interphase formation, and other interfacial dynamics.
Zhaojun Sun, Xin Li, Yiming Wu, Qilin Gu, Shiyou Zheng   +4 more
wiley   +1 more source

Crystal structure and Hirshfeld surface analysis of (C7H9N4O2)[ZnCl3(H2O)]

Acta Crystallographica Section E: Crystallographic Communications, 2020
In the title molecular salt, 1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-9-ium aquatrichloridozincate(II), (C7H9N4O2)[ZnCl3(H2O)], the fused ring system of the cation is close to planar, with the largest deviation from the mean plane being 0.037 ...
Hicham El Hamdani, Mohamed El Amane, Mohamed Saadi, Lahcen El Ammari   +3 more
doaj   +1 more source

Crystal structure and Hirshfeld surface analysis of aquabis(nicotinamide-κN1)bis(2,4,6-trimethylbenzoato-κO)zinc

Acta Crystallographica Section E: Crystallographic Communications, 2017
The asymmetric unit of the title complex, [Zn(C10H11O2)2(C6H6N2O)2(H2O)], contains one half of the complex molecule, and the ZnII cation and the water O atom lie on a twofold rotation axis. The ZnII cation is coordinated by two carboxylate O atoms of the
Tuncer Hökelek, Gülçin Şefiye Aşkın, Safiye Özkaya, Hacali Necefoğlu   +3 more
doaj   +1 more source

Crystal structure and Hirshfeld surface analysis of N-(tert-butyl)-2-(phenylethynyl)imidazo[1,2-a]pyridin-3-amine

Acta Crystallographica Section E: Crystallographic Communications, 2019
The bicyclic imidazo[1,2-a]pyridine core of the title compound, C19H19N3, is relatively planar with an r.m.s. deviation of 0.040 Å. The phenyl ring is inclined to the mean plane of the imidazo[1,2-a]pyridine unit by 18.2 (1)°.
Zahira Tber, Sevgi Kansiz, Mohamed El Hafi, Mohamed Loubidi, Jabrane Jouha, Necmi Dege, El Mokhtar Essassi, Joel T. Mague   +7 more
doaj   +1 more source

Azuperylene: The Non‐Alternant Isomer of Perylene

Angewandte Chemie International Edition, Accepted Article.
The isoelectronic isomer of perylene, hereafter called as azuperylene, has been prepared. Electronic structure analysis reveals that the new isomer can be described as a union of two antiparallel azulenes in which the azulene‐type aromatic character of the starting azulene is partially retained. Four 2,8‐dialkoxy (i.e.
Shengpei Liu, Marcos Díaz-Fernández, Menglin Zhang, Fei Huang, Yong Chen, Yudong Yang, José Manuel Marín Beloqui, Jingbo Lan, Jingsong You, Juan Casado, Cheng Zhang   +10 more
wiley   +1 more source

Bis[S-benzyl 3-(furan-2-ylmethylidene)dithiocarbazato-κ2N3,S]copper(II): crystal structure and Hirshfeld surface analysis

Acta Crystallographica Section E: Crystallographic Communications, 2019
The title CuII complex, [Cu(C13H11N2OS2)2], features a trans-N2S2 donor set as a result of the CuII atom being located on a crystallographic centre of inversion and being coordinated by thiolate-S and imine-N atoms derived from two dithiocarbazate anions.
Enis Nadia Md Yusof, Nazhirah Muhammad Nasri, Thahira B. S. A. Ravoof, Mukesh M. Jotani, Edward R. T. Tiekink   +4 more
doaj   +1 more source

Crystal structure and Hirshfeld surface analysis of (E)-2-{[(2-iodophenyl)imino]methyl}-6-methylphenol

Acta Crystallographica Section E: Crystallographic Communications, 2020
The title compound, C14H12INO, was synthesized by condensation of 2-hydroxy-3-methylbenzaldehyde and 2-iodoaniline, and crystallizes in the orthorhombic space group P212121.
Sevgi Kansiz, Tuggan Agar, Necmi Dege, Onur Erman Dogan, Ruby Ahmed, Eiad Saif   +5 more
doaj   +1 more source

Exploring quinolinone–chalcones: Synthesis, antioxidant potential and industrial applications in biofuels

Biofuels, Bioproducts and Biorefining, EarlyView.
Abstract Biofuels undergo oxidative degradation, which reduces their storage stability and efficiency, hindering their large‐scale adoption and integration into the global energy matrix. To address this issue, we synthesized and characterized four novel quinolinone–chalcone derivatives (substituted with Br, Cl, OCH3 and OCH2CH3) as potential ...
Vitor S. Duarte, Renata Layse G. de Paula, Leonardo R. Almeida, Giulio D. C. D’Oliveira, Caridad N. Pérez, Jean M. F. Custódio, Valter H. Carvalho‐Silva, Andrea Lombardi, Hamilton B. Napolitano   +8 more
wiley   +1 more source

Uncovering the Potential of Layered InOCI as Anode Material in Lithium, Magnesium, and Aluminum Ion Batteries: First‐Principles Investigations

Battery Energy, EarlyView.
This study reports the ultrafast production of indium oxychloride (InOCl) like a promising electrode materials for rechargeable lithium ion battery (LIB), magnesium ion battery (MIB), and aluminum ion battery (AIB). The anodic properties of InOCl are carefully investigated using density functional theory (DFT) and ab initio molecular dynamics (AIMD ...
Sawaira Tasawar, Abdul Majid, Sheraz Ahmad, Mohammad Alkhedher, Sajjad Haider, Kamran Alam   +5 more
wiley   +1 more source

The partition function of the linear Poisson-sigma model on arbitrary surfaces [PDF]

arXiv, 2001
We perform the calculation of the partition function of the Poisson-sigma model on the world sheet with the topology of a two-dimensional disc. Considering the special case of a linear Poisson structure we recover the partition function of the Yang-Mills theory.
arxiv