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The inverse cyclotomic Discrete Fourier Transform algorithm
Ch. 43. P. 185–188.
Приведено доказательство теоремы об обратном циклотомическом DFT над конечным полем.
Ilya Nifant’ev, Komarov P., Guzelia Sadrtdinova et al., Polymers 2024 Vol. 16 No. 5 Article 681
Silica-supported chromium oxide catalysts, also named Phillips chromium catalysts (PCCs), provide more than half of the world’s production of high- and medium-density polyethylenes. PCCs are usually prepared in the Cr(VI)/SiO2 form, which is subjected to reductive activation. It has been explicitly proven that CO reduces Cr(VI) to Cr(II) species that initiate ethylene polymerization; ethylene activates ...
Added: May 12, 2026
Kushchuk L. I., Veretimus D. K., Lega P. V. et al., Journal of Surface Investigation: X-Ray, Synchrotron and Neutron Techniques 2025 Vol. 18 No. 4 P. 859–863
The densities of electronic states in quasi-two-dimensional vanadium nitrides have been studied using density functional theory and the method of the crystal orbital Hamilton population. The contribution of various orbital pairs and their influence on the stability of the magnetic subsystem of these compounds have been analyzed using the crystal orbital Hamilton population (COHP) algorithm. ...
Added: March 16, 2026
Kushchuk L. I., Alexey Ivanovich Kartsev, Nanoscale 2025 Vol. 17 No. 16 P. 10292–10302
We have systematically examined various parameters of t- (tetragonal) and h- (hexagonal) lattices of transition metal nitride (TMN) monolayers through first-principles calculations, emphasising their structural and magnetic properties. Our study reveals that all TMN monolayers exhibit a preference for a magnetic ground state. Employing the Heisenberg model, we extract exchange interaction and magnetic anisotropy parameters. ...
Added: March 16, 2026
Sukhanova A., Prezent M., Minyaev M. E. et al., Chemistry - An Asian Journal 2024 Vol. 19 No. 23 Article e202400595
A preparation method for steroid-based difluoroboron complexes has been developed using lumiestrone as a steroid example. Previously inaccessible lumiestrone-based difluoroboron complexes annulated at positions 16 and 17 of the D ring have been prepared. Such difluoroboron complexes may have large synthetic potential for heterofunctionalization of steroids at the D ring. An application of a borylation ...
Added: February 18, 2026
Lebedeva N., Fedor Kliuev, Zvereva O. et al., Beilstein Journal of Organic Chemistry 2025 Vol. 21 P. 1661–1670
Reducing agents with phosphorus–hydrogen bond, such as sodium hypophosphite, phosphite, and hypophosphorous acid are commercially available in bulk amounts, however, their usage is understudied in organic processes. While NaH2PO2 has proved to be an efficient four-electron reductant in the catalyst-free reductive amination, the influence of cation in hypophosphite salt has not been studied yet. This issue ...
Added: August 20, 2025
Wang Z., Huang H., Ostovari Moghaddam A. et al., Surfaces and Interfaces 2025 Vol. 72 Article 107042
As a highly promising semiconductor catalytic material, cuprous oxide (Cu2O) exhibits surface-dependent performance that is fundamentally governed by its atomic coordination environment. In this work, density functional theory (DFT) simulations systematically explored all potential steady-state surface configurations of Cu2O (100) under operando conditions, particularly focusing on restabilized 2-/3-coordinated O and Cu terminations. Three distinct operando ...
Added: June 30, 2025
Tararushkin E., Smirnov G., Kondratyuk N. et al., Cement and Concrete Research 2025 Vol. 197 Article 107944
Thaumasite, along with ettringite, is responsible for sulfate attack in concrete based on Portland cement. We use classical molecular dynamics (MD) computer simulation technique together with the ClayFF-MOH force field to quantitatively investigate the structural, vibrational, mechanical and thermodynamic properties of thaumasite. Additionally, path integral MD technique is applied for a more detailed examination of ...
Added: June 6, 2025
Wary R. R., Das A., Emir S. Amirov et al., The Journal of Physical Chemistry Letters 2025 Vol. 16 No. 20 P. 5180–5187
A facile method to modify the ZnO catalyst by nitrogen doping and synthesis of a highly oriented flower-like structure is reported. The generated system exhibits an enhanced photoinduced charge separation through the lightning rod effect. A well-aligned structure and high aspect ratio of ZnO nanorods is confirmed by the XRD, FESEM and TEM analyses. Efficient ...
Added: May 15, 2025
Mitin D. M., Pavlov A., Fedorov F. S. et al., Sensors and Actuators, B: Chemical 2024 Vol. 417 Article 136095
We report the approach to designing the hybrid gas sensor based on the array of vertically-oriented InAs nanowires and gas-permeable film made of single-walled carbon nanotubes (SWCNTs). We probe the sensor performance at room temperature towards isopropyl alcohol analyte, whose highest occupied molecular orbital energy to be in-between the Fermi levels of SWCNTs and InAs, to check the main contributing mechanism. Our theoretical analysis revealed ...
Added: January 30, 2025
Dvoretckaia L. N., Fedorov V. V., Pavlov A. et al., Materials Research Bulletin 2025 Vol. 182 Article 113126
In this study, we present the selective area plasma-assisted molecular beam epitaxial growth of GaP-based nanoheterostructures (nanostubs), incorporating direct bandgap GaAsP or GaPN segments, on patterned SiO2/ Si(001) wafers. A microsphere optical lithography and anisotropic Si wet-etching techniques were employed for wafer-scale surface patterning through SiO2 growth mask, allowing to obtain either planar or pyramidal ...
Added: October 14, 2024
Tan J., Jiang X., Liu D. et al., Journal of Chemical Physics 2024 Vol. 161 No. 14 Article 144307
Broadband blue emission in zero-dimensional perovskites have received considerable attention, which is very important for the realization of stable blue-light emitters, however, the underlying formation mechanism of blue emission remains unclear. Based on first-principles calculations, we have systematically studied the selftrapped excitons (STEs) behavior and luminescence properties in 0D-(DMA)4PbI6 perovskite materials. Our calculations show that low ...
Added: September 25, 2024
Ekaterina M. Dudko, Petr A. Buikin, Ilyukhin A. et al., CrystEngComm 2024 Vol. 26 P. 3490–3500
Eight new solvates of 1,1'-(1,4-phenylenebis(methylene))bis(1-pyridinium)) hybrid halobismuthates were obtained from the dimethyl sulfoxide (DMSO) and dimethylformamide (DMF) solutions and structurally characterized. The thermal stability of the solvates was studied using TGA/DSC methods and the appropriate conditions for the solvent molecules loss were defined. As a result, five new hybrid halobismuthates were prepared by the thermal ...
Added: May 24, 2024
Zhao R., Xu S., Liu D. et al., Applied Catalysis B: Environmental 2023 Vol. 338 Article 123027
NiFe layered double hydroxide (LDH) is a non-noble benchmark catalyst for oxygen evolution reaction (OER). However, the mechanism of enhancing catalytic activities via incorporating foreign elements is still not resolved. Herein, we modulate the electronic structure of NiFe LDH by introducing high-valence Zr4+ to synergistically improve catalytic activity. NiFeZr LDH requires overpotential of only 182 mV at ...
Added: November 20, 2023
Makhaneva A. Y., Zakharova E., Nesterenko S. et al., Journal of Solid State Chemistry 2023 Vol. 322 Article 123969
Mixed calcium-platinum phosphide CaPt4P6 was synthesized using flux-assisted high-temperature ampoule
technique. According to single-crystal XRD data it crystallizes in the monoclinic space group C2/c with Z ¼ 4 (a ¼
8.1361(3) Å, b ¼ 7.9489(3) Å, c ¼ 11.3803(5) Å, β ¼ 90.860(2)o, R1 ¼ 0.0240, wR2 ¼ 0.0618) and belongs to the
BaPt4As6 structure type, the structure ...
Added: October 23, 2023
Das A., Liu D., Wary R. R. et al., The Journal of Physical Chemistry Letters 2023 Vol. 14 No. 43 P. 9604–9611
Doping of zinc oxide (ZnO) with manganese (Mn) tunes mid-bandgap states of ZnO to enhance its optical properties, and makes it into an efficient photoactive material for photoelectrochemical water splitting, waste removal from water, and other applications. We demonstrate that ZnO modified with 1 at.% Mn exhibits the best performance, as rationalized by experimental, structural ...
Added: October 18, 2023
Wang B., Wu Y., Liu D. et al., The Journal of Physical Chemistry Letters 2023 Vol. 14 No. 37 P. 8289–8295
Nonadiabatic molecular dynamics provides essential insights into excited-state processes, but it is computationally intense and simplifications are needed. The classical path approximation provides critical savings. Still, long heating and equilibration steps are required. We demonstrate that practical results can be obtained with short, partially equilibrated ab initio trajectories. Once the system’s structure is adequate and essential fluctuations are sampled, ...
Added: September 7, 2023
Morkhova Y., Orlova E., Kabanov A. et al., Solid State Ionics 2023 Vol. 400 Article 116337
The conductivity in the monoclinic polymorphs of Ln2MoO6 (Ln = Sm, Gd, Dy) oxymolybdates was investigated by theoretical and experimental methods. A theoretical approach consisted of geometrical-topological analysis, bond valence site energy, kinetic Monte-Carlo (KMC) modeling and density functional theory (DFT) calculations. The theoretical results have shown that oxygen ionic conductivity is possible in all ...
Added: August 30, 2023
Sergei Valentinovich Fedorenko, IEEE Access 2023 Vol. 11 P. 62771–62779
The novel methods for binary discrete Fourier transform (DFT) computation over the finite field have been proposed. The methods are based on a binary trace calculation over the finite field and use the cyclotomic DFT. The direct DFT computational complexity has been reduced due to using the binary trace function over the finite field and ...
Added: July 19, 2023
Das A., Liu D., Wary R. R. et al., The Journal of Physical Chemistry Letters 2023 Vol. 14 No. 18 P. 4134–4141
Doped ZnO nanostructures have shown great potential for solar energy applications. Considering the compatible ionic radius, Mg atoms can be doped into ZnO at different concentrations. The current work reports a combined experimental and DFT study on the influence of Mg dopant concentration on ZnO performance simultaneously for photocatalytic dye removal and photoelectrochemical water splitting. ...
Added: April 25, 2023
Vitalii Yu. Kotov, Ivan S. Lunkov, Petr A. Buikin et al., New Journal of Chemistry 2023 Vol. 47 No. 5 P. 2666–2672
A series of hybrid halobismuthate solid solutions [4-Pi2C2]2[Bi2Br10-xIx] (4-PiC2 = 1,1′-(ethane-1,2-diyl)bis(4-methylpyridin-1-ium)) were obtained and structurally characterized. It was shown that upon Br/I substitution, the bromine atoms in the bridging positions of the anion were, first of all, replaced with iodine. In this case, significant and multidirectional deviation of the crystal lattice parameters of the solid solutions ...
Added: January 13, 2023
Fedorenko Sergei Valentinovich, IEEE Access 2022 Vol. 10 P. 110639–110645
A novel method of spectral decoding for systematic BCH codes has been proposed. This method has a simple description and a small computational complexity. ...
Added: October 26, 2022
Comment on “Pushing the frontiers of density functionals by solving the fractional electron problem”
Gerasimov I., Losev T., Evgeny Yu. Epifanov et al., Science 2022 Vol. 377 No. 6606 Article eabq3385
Kirkpatrick et al. (Reports, 9 December 2021, p. 1385) trained a neural network–based DFT functional, DM21, on fractional-charge (FC) and fractional-spin (FS) systems, and they claim that it has outstanding accuracy for chemical systems exhibiting strong correlation. Here, we show that the ability of DM21 to generalize the behavior of such systems does not follow ...
Added: September 25, 2022
A.S. Vasenko, Agrawal S., Prezhdo O. V. et al., Journal of Chemical Physics 2022 Vol. 156 No. 9 Article 094702
Graphitic carbon nitride (GCN) has attracted significant attention due to its excellent performance in photocatalytic applications. Non-metal doping of GCN has been widely used to improve the efficiency of the material as a photocatalyst. Using a combination of time-domain density functional theory with nonadiabatic molecular dynamics, we study the charge carrier dynamics in oxygen and ...
Added: March 17, 2022