Results 101 to 110 of about 1,164,097 (304)

Determination of the nature of the Cu coordination complexes formed in the presence of NO and NH3 within SSZ-13 [PDF]

, 2015
Ammonia-selective catalytic reduction (NH3-SCR) using Cu zeolites is a well-established strategy for the abatement of NOx gases. Recent studies have demonstrated that Cu is particularly active when exchanged into the SSZ-13 zeolite, and its location in ...
Andrew M. Beale, Andy Van Yperen-De Deyne, David S. Wragg, Ines Lezcano-Gonzalez, Karen Hemelsoet, Michel Waroquier, Mingos D. M. P., Veronique Van Speybroeck, Wojciech A. Slawinski   +8 more
core   +2 more sources

Separator Engineering for Sodium Metal Batteries: Challenges, Rational Design and Recent Modification Strategies

Advanced Materials, EarlyView.
This review covers advances in sodium metal battery separators, focusing on interfacial stabilization, dendrite suppression, and ion transport. It analyzes diverse materials, proposes comprehensive evaluation methods, and discusses simulations and future directions for high‐performance, safe, and practical separators.
Lichun Wang, Zhenzhen Wang, Yun Bai, Ding Yuan, Jun Chen, Shi‐Xue Dou, Hua‐Kun Liu, Chao Wu   +7 more
wiley   +1 more source

Crystal structure, DFT study and Hirshfeld surface analysis of ethyl 6-chloro-2-ethoxyquinoline-4-carboxylate

Acta Crystallographica Section E: Crystallographic Communications, 2019
In the title quinoline derivative, C14H14ClNO3, there is an intramolecular C—H...O hydrogen bond forming an S(6) graph-set motif. The molecule is essentially planar with the mean plane of the ethyl acetate group making a dihedral angle of 5.02 (3)° with ...
Younos Bouzian, Khalid Karrouchi, El Hassane Anouar, Rachid Bouhfid, Suhana Arshad, El Mokhtar Essassi   +5 more
doaj   +1 more source

Crystal structure and Hirshfeld surface analysis of 6-amino-8-phenyl-1,3,4,8-tetrahydro-2H-pyrido[1,2-a]pyrimidine-7,9-dicarbonitrile

Acta Crystallographica Section E: Crystallographic Communications, 2021
In the title compound, C16H15N5, the 1,4-dihydropyridine ring has a shallow boat conformation, while the 1,3-diazinane ring adopts an envelope conformation. In the crystal, pairwise N—H...N hydrogen bonds generate centrosymmetric dimers featuring R22(12)
Farid N. Naghiyev, Tatiana A. Tereshina, Victor N. Khrustalev, Mehmet Akkurt, Ali N. Khalilov, Anzurat A. Akobirshoeva, İbrahim G. Mamedov   +6 more
doaj   +1 more source

How to construct a coordinate representation of a Hamiltonian operator on a torus [PDF]

, 1995
The dynamical system of a point particle constrained on a torus is quantized \`a la Dirac with two kinds of coordinate systems respectively; the Cartesian and toric coordinate systems.
Ishikawa, S., Miyazaki, T., Yamamoto, K., Yamanobe, M.   +3 more
core   +2 more sources

Synthesis of dimeric 1,2-benzothiazine 1,1-dioxide scaffolds: molecular structures, Hirshfeld surface analysis, DFT and enzyme inhibition studies

RSC Advances
1,2-Benzothiazines are bioactive compounds with diverse pharmacological properties. We report here the synthesis of a series of dimers containing 1,2-benzothiazine scaffolds as potential pharmacophores.
Muqudis Fatima, W. Siddiqui, M. I. Choudhary, Adnan Ashraf, Shanawer Niaz, Muhammad Asam Raza, S. M. Alam, Muhammad Ashfaq, Muhammad Nawaz Tahir, Kholood A. Dahlous   +9 more
semanticscholar   +1 more source

DFT, Molecular Docking, Molecular Dynamics Simulation, and Hirshfeld Surface Analysis of 2-Phenylthioaniline

Polycyclic aromatic compounds (Print), 2023
Utilizing NMR (1H-NMR and 13C-NMR), FT-IR, UV-Visible, and quantum chemical approaches by using the DFT technique, experiments on 2-phenylthioanline were carried out.
Seraj Ahmad, Manoj Kumar, Km. Garima, Akram Ali, Himanshu Arora, S. Muthu, S. Javed   +6 more
semanticscholar   +1 more source

Crystal structure and Hirshfeld surface analysis of novel pyrazole derivatives [PDF]

Acta Crystallographica Section A Foundations and Advances, 2017
New pyrozole derivatives, 3-(benzo[d][1,3]dioxol-5-yl)-5-(3-methylthiophen-2-yl)-4,5-dihydro-1H-pyrazole-1-carboxamide (I) and 3-(benzo[d][1,3]dioxol-5-yl)-5-(3-methylthiophen-2-yl)-4,5-dihydro-1H-pyrazole-1-carbothioamide (II) are synthesized. These compounds were characterized using elemental analyses, ¹H NMR, ¹³C NMR and mass spectral studies ...
Karthik Kumara, Neratur Krishnappagowda Lokanath, S. Naveen   +2 more
openaire   +2 more sources

Predictable Self‐Assembly as an Unexplored Key Factor Influencing Membrane Separation: Insights from Monophenols

Advanced Science, EarlyView.
Predictable molecular self‐assembly strength is key to membrane separation, contrary to typical understanding. Monophenol research shows substituent abundance and specificity govern self‐assembly strength. This predictability enables a novel separation method: membranes reject molecules with stronger self‐assembly more effectively, separating similarly
Qiuyu Han, Lu Yin, Tingting Mi, Qi Chen, Wanlin Ouyang, Liping Fan, Qinshi Wang, Yue Zhang, Zhishu Tang, Huaxu Zhu, Bo Li   +10 more
wiley   +1 more source

Bis[bis(N-2-hydroxyethyl,N-isopropyl-dithiocarbamato)mercury(II)]2: crystal structure and Hirshfeld surface analysis [PDF]

, 2016
The presence of both κ2-chelating and μ2,κ2-tridentate bridging dithiocarbamate ligands in centrosymmetric {Hg[S2CN(iPr)CH2CH2OH]2}2 (1) leads to globular aggregates that are linked into a three-dimensional architecture via hydroxyl-O–H···O(hydroxy ...
Jotani, Mukesh M., Tan, Yee Seng *, Tiekink, Edward R. T. *   +2 more
core   +1 more source