Results 21 to 30 of about 247,330 (265)

Hydrogen in Ag-doped ZnO: Theoretical calculations [PDF]

The Journal of Chemical Physics, 2009
Based on density functional theory calculations, we systematically investigate the behaviors of a H atom in Ag-doped ZnO involving the preference sites, diffusion behaviors, the electronic structures, and vibrational properties. We find that a H atom can migrate to the doped Ag to form a Ag–H complex by overcoming energy barriers of 0.3–1.0 eV.
He, H. Y., Hu, J., Pan, B. C.
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Synthesis, Structure and Supramolecular Properties of a Novel C3 Cryptand with Pyridine Units in the Bridges

Molecules, 2020
The high-yield synthesis and the structural investigation of a new cryptand with C3 symmetry, exhibiting 2,4,6-triphenyl-1,3,5-triazine central units and pyridine-based bridges, are reported.
Cosmin Vasile Crişan, Albert Soran, Attila Bende, Niculina Daniela Hӑdade, Anamaria Terec, Ion Grosu   +5 more
doaj   +1 more source

Design strategies towards transition metal single atom catalysts for the oxygen reduction reaction – A review

Nano Research Energy, 2023
The electrochemical oxygen reduction reaction (ORR) is pivotal in energy conversion via a 4e− ORR pathway and green hydrogen peroxide production via 2e− ORR pathway.
Yaojia Cheng, Hao Wang, Haoqiang Song, Kan Zhang, Geoffrey I.N. Waterhouse, Jiangwei Chang, Zhiyong Tang, Siyu Lu   +7 more
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1,3-Dipolar Cycloadditions of N-Benzyl Furfuryl Nitrones with Electron-rich Alkenes

Molecules, 2000
The 1,3-dipolar cycloaddition reaction of N-benzyl-C-(2-furyl)nitrones with electron-rich alkenes gives preferentially trans-substituted 3,5-disubstituted isoxazolidines (endo approach).
Tomas Tejero, Francisco L. Merchan, Sonia Anoro, Pedro Merino   +3 more
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Crystal and Molecular Structures of N-benzyl-C-(2-pyridyl) nitrone and its ZnBr2 Complex. A Study of Their Reactivity

Molecules, 2001
The ZnBr2 complex of the title compound has been studied by both structural and theoretical methods. Similar reactivities have been observed for the nitrone alone and the complex in 1,3-dipolar cycloadditions and nucleophilic additions.
Tomas Tejero, Ana Moreno, Mariano Laguna, Elena Cerrada, Sonia Anoro, Pedro Merino   +5 more
doaj   +1 more source

FIELD THEORETIC CALCULATION OF SCALAR TURBULENCE [PDF]

International Journal of Modern Physics B, 2001
The cascade rate of passive scalar and Bachelor's constant in scalar turbulence are calculated using the flux formula. This calculation is done to first order in perturbation series. Batchelor's constant in three dimension is found to be approximately 1.25. In higher dimension, the constant increases as d1/3.
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Discussion: Theoretical Horizons and Calculation [PDF]

Journal of Physics: Conference Series, 2014
Reference EPFL-CONF-205200doi:10.1088/1742-6596/571/1/012013View record in Web of Science Record created on 2015-02-20, modified on 2017-12 ...
M Ceriotti, C Drechsel-Grau, F Fernandez-Alonso, N Greaves, M Krzystyniak, D Major, A Parmentier, C Salzmann, R Senesi, S Sturniolo, L Walewski, T Wikfeltd   +11 more
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Selenomaltol — Synthesis, Spectroscopy and Theoretical Calculations

HETEROCYCLES, 2008
- Synthesis and structure of the seleno derivative of maltol (selenomaltol) is described. Structural and energetical properties of possible selenomaltol structures have been calculated at the B1LYP/6-311++G(d,p) level. The lowest energies are always predicted for the keto-enol tautomer.
Tejchman, Waldemar, Zborowski, Krzysztof, Łasocha, Wiesław, Proniewicz, Leonard   +3 more
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Experimental and Theoretical Study of a New Functionalized Derivative of 3-Methyl-2-Trifluoromethyl Chromone

Chemistry Proceedings
The investigation of new chemical compounds with medicinal potential is essential for addressing a wide range of diseases and pathogens. Among these compounds, chromones and their functionalized derivatives stand out for their biological activity.
Ariana Fiallos-Ayala, Christian David Alcívar-León, Pablo M. Bonilla-Valladares, Juan Carlos Romero-Benavides, Jorge Heredia-Moya   +4 more
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Aplicação da química quântica computacional no estudo de processos químicos envolvidos em espectrometria de massas Application of computational quantum chemistry to chemical processes involved in mass spectrometry

Química Nova, 2008
The field of application of mass spectrometry (MS) has increased considerably due to the development of ionization techniques. Other factors that have stimulated the use of MS are the tandem mass spectrometry (MS/MS) and sequential mass spectrometry (MSn)
Ricardo Vessecchi, Sérgio E. Galembeck, Norberto P. Lopes, Paulo G. B. D. Nascimento, Antônio E. M. Crotti   +4 more
doaj   +1 more source