Results 41 to 50 of about 166,181 (310)
Density functional theory + U modeling of polarons in organohalide lead perovskites
AIP Advances, 2016 We investigate the possible formation of polarons in four organic perovskites (CH3NH3PbI3, CH3NH3PbBr3, CH3NH3PbCl3, and CH3NH3PbI2Cl1) using a density functional theory (DFT) calculations with local potentials and hybrid functionals.
Eric Welch +2 more
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Acta Chimica Slovenica, 2016 A novel trinuclear copper(II) complex [Cu3(µ2-Cl)2Cl4(1-Vim)6] with monodentate 1-vinylimidazole (1-Vim) and chloro ligands has been prepared and experimentally characterized by elemental analyses, Thermogravimetry (TGA, DTG, DTA), X-ray single crystal ...
Zuhal Yolcu +3 more
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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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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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Calculation of the Jahn-Teller parameters with DFT [PDF]
Journal of the Serbian Chemical Society, 2019 In this review, ? density functional theory (DFT) procedure is presented to calculate the Jahn?Teller (JT) parameters in a non-empirical way, which does not depend on the system at hand. Moreover, the intrinsic distortion path (IDP) model that gives further insight into the mechanism of the distortion is presented.
Matija Zlatar, Maja Gruden
openaire +5 more sources
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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