Results 41 to 50 of about 1,238,882 (296)
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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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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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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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, Izabela +2 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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The dark side of DFT based transport calculations [PDF]
Physical Chemistry Chemical Physics, 2013 4 pages, 5 ...
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, 2016 In this paper, the relaxed self-consistent field infinite order constricted variational density functional theory (RSCF-CV(∞)-DFT) for triplet calculations is presented. Here, we focus on two main features of our implementation. First, as an extension of
Tom Ziegler (1535809) +3 more
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DFT+U Calculations of Transition Metal Doped AlN [PDF]
, 2009 The electronic structure of transition metal (TM = V, Cr, Mn, Fe) doped aluminium nitride was presented. The calculations were made within the DFT and DFT+U approach and the supercell approximation.
Kaczkowski, J., Jezierski, A.
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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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Explicit demonstration of the equivalence between DFT+U and the Hartree-Fock limit of DFT+DMFT
Physical Review ResearchSeveral methods have been developed to improve the predictions of density functional theory (DFT) in the case of strongly correlated electron systems. Out of these approaches, DFT+U, which corresponds to a static treatment of the local interaction, and ...
Alberto Carta +4 more
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