Results 21 to 30 of about 89,902 (264)
Scientific Reports, 2022 Microkinetic analysis based on density functional theory (DFT) was combined with a generative adversarial network (GAN) to enable the artificial proposal of heterogeneous catalysts based on the DFT-calculated dataset.
Atsushi Ishikawa
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Fusion using time-dependent density-constrained DFT
EPJ Web of Conferences, 2014 We present results for calculating fusion cross-sections using a new microscopic approach based on a time-dependent density-constrained DFT calculations.
Keser R. +4 more
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Crystals, 2021 The novel tetrahedral 10-(4-carboxyphenyl)-2,8-diethyl-5,5-difluoro-1,3,7,9-tetramethyl-5H-di-pyrrolo[1,2-c:2’,1’-f][1,3,2]diazaborinin-4-ium-5-uide [NՈNBF2] BODIPY complex was prepared in a very good yield and via one-pot synthesis. The desired [NՈNBF2]
Abdulrahman A. Alsimaree +7 more
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Modelling Catalyst Surfaces Using DFT Cluster Calculations [PDF]
International Journal of Molecular Sciences, 2009 We review our recent theoretical DFT cluster studies of a variety of industrially relevant catalysts such as TiO2, γ-Al2O3, V2O5-WO3-TiO2 and Ni/Al2O3. Aspects of the metal oxide surface structure and the stability and structure of metal clusters on the support are discussed as well as the reactivity of surfaces, including their behaviour upon ...
Czekaj I, Wambach J, Kröcher O
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Quinoline-Based Materials: Spectroscopic Investigations as well as DFT and TD-DFT Calculations
Journal of Chemistry, 2022 Quinoline derivatives such as 15,15-difluoro-[1,3,2] diaazaborininodiquinoline (DDP) and 15,15-difluoro-[1,3,2] diaazaborininodiquinoline acetonitrile (DDPA) have a range of biological and medical activities.
Mahmoud A. S. Sakr +4 more
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Molecules, 2022 The triflic-acid-promoted cyclization of 1-phenyl-3-(pyren-1-yl)-1H-pyrazole-4-carbaldehyde afforded a mixture of 9-phenyl-7,9-dihydropyreno (10,1-fg)indazole and 9-phenylpyreno(10,1-fg)indazole-7(9H)-one, readily separable by column chromatography. Both
Anna Wrona-Piotrowicz +2 more
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Acta Crystallographica Section E: Crystallographic Communications, 2019 The title compound, C31H30N2S2O6, possesses crystallographically imposed twofold symmetry with the two C atoms of the central benzene ring and the C atom of its methyl substituent lying on the twofold rotation axis. The two dansyl groups are twisted away
Tanwawan Duangthongyou +5 more
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A DFT Study of Ruthenium fcc Nano-Dots: Size-Dependent Induced Magnetic Moments
Nanomaterials, 2023 Many areas of electronics, engineering and manufacturing rely on ferromagnetic materials, including iron, nickel and cobalt. Very few other materials have an innate magnetic moment rather than induced magnetic properties, which are more common.
Marietjie J. Ungerer, Nora H. de Leeuw
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Adsorption of 2,4,6-trichlorophenol on kaolinite: DFT calculations
Aceh International Journal of Science and Technology, 2017 The aim of this work is to explore the adsorption process of an organic pollutant the 2,4,6-trichlorophenol on the clay mineral (kaolinite) surface in order to identify the sites of adsorption as well as conformations corresponding to the lowest energies.
Sara Ghezali, Amina Mahdad-Benzerdjeb
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Many-electron calculations of the phase stability of ZrO_{2} polymorphs
Physical Review Research, 2020 Zirconia (ZrO_{2}) has been well studied experimentally for decades, but still poses a severe challenge for computational approaches. We present thorough many-electron benchmark calculations within the random-phase approximation framework of the phase ...
Wernfried Mayr-Schmölzer +4 more
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