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Functionalized Graphene for Acetone Sensing in Human Breath: DFT Investigations.
Surfaces and Interfaces. 2025. Vol. 73. Article 107591.
Tyagi V., Srivastava A., Mangal A., Чибисов А. Н.
The present work reports the suitability of Functionalized graphene sheet as a sensing material for detecting the diabetes biomarker acetone from Exhaled breath. The adsorption of Acetone on Boron/Nitrogen doped graphene sheet has been investigated using the Density Functional theory (DFT). The interaction between acetone and the graphene surface has been investigated in terms of adsorption energy, charge transfer, and electronic properties, including changes in the density of states (DOS) and electrostatic difference potential. It is manifested that acetone is physiosorbed on the B-doped as well as N-doped graphene sheet with an adsorption energy of (-0.16 eV) and (-0.19 eV), respectively, defends its application in reusable sensor. However, a trade-off has been observed in recovery time, range of detection and current-voltage characteristics of N-doped graphene and B-doped graphene. Where, the recovery time and range of detection is slightly better in B-doped sheet, whereas a remarkable drop in current as a function of voltage (0–1 V), strongly defends the suitability of N-doped graphene sheet over its B-doped counterpart. These findings pave the way for the development of graphene-based acetone sensors for real-time monitoring of diabetes, offering a promising solution for non-invasive health diagnostics.
Чибисов А. Н., Chibisova M., Modern Electronic Materials 2025 Vol. 71 P. 99–103
The problem of creating energy-efficient quantum computers capable of performing quantum operations without errors is a significant scientific challenge in modern nanoelectronics. This type of computer can be developed using quantum transistors that contain hole qubits and are capable of performing operations on them. Hole qubits are a promising technology for quantum computers due to ...
Added: October 11, 2026
Bulakh S., Чибисов А. Н., Srivastava A., Russian Microelectronics 2026 Vol. 55 P. 311–315
The effect of sulfur vacancies on the electronic structure of a molybdenum disulfide (MoS2) monolayer has been studied using density functional theory (DFT) methods implemented in the VASP software package. The ideal structure and systems with one and two sulfur vacancies and various options of defect localization in the MoS2 structure have been discussed. A ...
Added: October 11, 2026
Vangapandu E., Agrawal S., Kumar S. et al., Materials Science in Semiconductor Processing 2026 Vol. 211 Article 110752
Silicides are widely used as local interconnects in integrated circuits (ICs); thus, their nanostructures shall enjoy significant process compatibility with the IC technology. This work reports the utilization of Gold (Au), copper (Cu), and aluminium (Al)-based mono-silicide nanotubes (zig-zag (ZZ) and armchair (AC)) for nanoscale interconnect applications, through a material-device-circuit co-modelling approach. These nanotubes exhibit ...
Added: October 10, 2026
Stepanyants V., Andrey V. Fizulin, Chibirov A. et al., FUTURE TRANSPORTATION 2026 Vol. 6 No. 5 Article 225
Reliable Vehicle-to-Everything (V2X) evaluation requires propagation models that represent terrain and multilevel infrastructure. Most integrated vehicular simulators still rely on planar models, but the magnitude of the resulting bias is unclear. This study quantitatively compares flattened two-dimensional (2D) and terrain-aware three-dimensional (3D) variants of three scenarios using identical Sionna RT settings. The pipeline combines OpenStreetMap ...
Added: October 8, 2026
Ozhegov R., Махлуф М., Goltsman G. et al., Инженерная физика 2026 № 8 С. 27–39
This paper investigates the theoretical limits of object detection within isotropic scattering media using single-photon lidar. Within a simplified model, we derive the fundamental relationship between the maximum attainable detection range and the required photon count per pulse. Two distinct limiting regimes are analyzed: the ballistic photon regime, which maintains high spatial resolution but necessitates ...
Added: October 8, 2026
Didenkulova E., Chugunov V., Didenkulova I., Wave Motion 2026 Vol. 147 Article 103787
This work presents a new analytical solution of the shallow water theory for cylindrical propagation of long tsunami-like waves in the basin of variable depth. Considered model cases are related to tsunami wave propagation from an asteroid fallen into the sea, or from underwater volcanic eruptions. The corresponding bottom geometries represent radially symmetric obstacles such ...
Added: October 8, 2026
Flamarion M., Didenkulova E., Pelinovsky E., Physics Letters A 2026 Vol. 598 Article 132218
In this letter, bipolar solitary wave interactions in the Schamel equation are revisited numerically. Two simulation settings are considered: repeated collisions in a periodic domain, and the interaction of a positive solitary wave with a train of negative polarity solitary waves of equal amplitude. In the first case, when the amplitudes are comparable, the larger ...
Added: October 8, 2026
Merzlinkin V., Khmelev A. V., Севрюков Д. О. et al., St. Petersburg Polytechnical University Journal: Physics and Mathematics 2025 No. 3 P. 205–209
Laser communication using satellites represents a promising avenue for data transmission in geographically distant areas without advanced infrastructure. This approach is characterized by its high transmission rate and low power requirements, providing substantial benefits over optical fiber and radio communication. However, the optical channel should exhibit greater transparency for light transmission, resulting in a severely restricted application of this technique for information ...
Added: October 5, 2026
Isaev T. F., Шаров А. Н., Журнал вычислительной математики и математической физики 2026 Т. 66 № 1 С. 83–93
Исследуются свойства оптических покрытий на основе использования упрощенного симулятора ошибок в толщинах слоев покрытий при их напылении. Обосновывается возможность такого подхода. Выводятся аналитические оценки среднеквадратичного значения нормы вектора ошибок и степени коррелированности ошибок в толщинах слоев покрытия. Изучается зависимость среднеквадратичного значения нормы вектора ошибок и свойств покрытия от уровня случайных ошибок в слоях. ...
Added: October 5, 2026
Дуплинский А. В., Khmelev A. V., Бахшалиев Р. М. et al., St. Petersburg Polytechnical University Journal: Physics and Mathematics 2026 Vol. 17 No. 3 P. 88–92
Quantum key distribution via satellites enables the technology to be applied attranscontinental scale; nevertheless, in contrast to fiber systems, using a free-space opticalcommunication channel presents certain extra technological obstacles. The contribution of theacquisition, pointing and tracking system’s operation to the potential quantum bit error valueis investigated in this research. The polarization extinction ratio measurements varying ...
Added: October 5, 2026
Miller A., Pismeniuk L., Дуплинский А. В. et al., EPJ QUANTUM TECHNOLOGY 2023 Vol. 10 No. 1 P. 52–72
A satellite-constellation based global quantum network could allow secure quantum
communication between remote users worldwide. Such a constellation could be
formed of micro- or even nanosatellites, which have the advantage of being more
cost-effective than larger expensive spacecrafts. At the same time, the features of
quantum communication impose a number of technical requirements that are more
difficult to meet when ...
Added: October 5, 2026
Серебренников Д. А., Belov A. V., Информационные технологии и вычислительные системы 2026 № 3 С. 157–169
В условиях роста стоимости энергоресурсов и необходимости повышения энергоэффективности производственных процессов особую актуальность приобретает задача оптимизации энергопотребления промышленных предприятий. В данной работе рассматривается подход к управлению энергозатратами машиностроительного предприятия на основе методов многокритериальной оптимизации. Постановка задачи включает несколько целевых функций: минимизацию энергопотребления, минимизацию стоимости электроэнергии с учётом тарифных ограничений и максимизацию производственной эффективности. Для решения ...
Added: October 5, 2026
Осипова А. М., Пилипенко С. В., Novikov D. I. et al., Physical Review D - Particles, Fields, Gravitation and Cosmology 2026 Vol. 114 Article 063522
We investigate the prospects for observing a specific spectral distortion of the cosmic microwave
background, which occurs due to the anisotropy of the radiation when it is scattered by hot plasma of
galaxy clusters. Detection of this anisotropic Sunyaev-Zel’dovich effect would enable an independent
measurement of the CMB anisotropy multipoles with l 1⁄4 1, 2, 3, allow the ...
Added: October 5, 2026
Korobok M., Хлыстунов М. Е., Шемолин И. С., Известия высших учебных заведений. Электроника 2026 Т. 31 № S4.3 С. 473–486
The paper considers the task of implementing the control law for mass-produced power supplies based on an LLC converter. The aim of the study is to create a control law that allows meeting the requirements for the stability of the converter at various parameters of the resonant circuit and the output filter.
For the feedback of ...
Added: October 4, 2026
Gribova N. I., Osmanov S. V., Lyashko S. D. et al., Journal of Magnetism and Magnetic Materials 2025 No. 614 P. 1–8
Here we demonstrate nanometer thick iron garnet films with high specific Faraday rotation suitable for
the magneto-optical applications. Bismuth-substituted iron garnet films of compositions Bi1Y2Fe5O12 and
Bi1Tm2Fe5O12 deposited on gadolinium gallium garnet substrate are fabricated and characterized. Their
thicknesses range from 2 to 10 nm, which corresponds to just a few crystal lattice constants. Spectacularly,
Faraday rotation of the ...
Added: October 4, 2026
Seleznev G., Fominov Yakov V., Physical Review B: Condensed Matter and Materials Physics 2026 Vol. 114 No. 7 Article 074505
Dirty superconducting films with magnetic impurities can exhibit nontrivial behavior in a magnetic field that
polarizes the impurity spins. As predicted by Kharitonov and Feigelman (KF) [JETP Lett. 82, 421 (2005)],
this polarization reduces the exchange scattering rate. Consequently, a parallel magnetic field can enhance
the critical temperature Tc when magnetic-field pair breaking is weak, as realized for ...
Added: October 2, 2026
Kaveev A. K., Fedorov V. V., Pavlov A. V. et al., Journal of Materials Chemistry C 2026 Vol. 14 No. 7 P. 2697–2705
Bismuth nanostructures represent a promising material platform for semiconductor nanooptoelectronics and colorimetry owing to the multi-colored light reflection and quantum confinement. In this work, we study the photoluminescent properties of bismuth nanostructures grown using molecular beam epitaxy on the planar CaF2/Si(111) surface. We demonstrate the different surface morphologies of Bi, ranging from planar films obtained ...
Added: May 19, 2026
Korogod D., Chalykh O., Hodapp M. et al., Journal of Chemical Physics 2026 Vol. 164 No. 6 Article 064120
In this work, we incorporate long-range electrostatic interactions in the form of the Coulomb model with fixed charges into the functional form of short-range machine-learning interatomic potentials (MLIPs), particularly in the moment tensor potential and equivariant tensor network potential. We show that the explicit incorporation of the Coulomb interactions with fixed charges leads to a ...
Added: February 19, 2026
Emel’yanova N. S., Gutsev L. G., Pokidova O. V. et al., Russian Chemical Bulletin 2024 Vol. 73 No. 4 P. 787–797
A mechanism of the reaction between the cationic nitrosyl iron complex with thiourea ligands [Fe(SC(NH2)2)2(NO)2]+Cl– and molecular oxygen in aqueous solution is proposed. It was demonstrated that NO released as reaction product can undergo subsequent trans formations in the presence of molecular oxygen and water. As a result, various oxygen containing products including NO2, NO2–, ...
Added: September 16, 2025
Dmitry Vasilyev, Renat S. Ikhsanov, Zheleznyi M. et al., Journal of Materials Science 2025 Vol. 60 P. 5427–5441
Compounds with structures of the Laves phase type, which are precipitated in the matrix of steels or superalloys as a result of the work of the product at high temperatures, are usually considered useful strengthening phases, whose elastic and thermal properties are of considerable interest. In our work, the coefficients of the elastic tensor of ...
Added: March 29, 2025
Ilya D. Fedorov, Vladimir V. Stegailov, Journal of Chemical Physics 2024 Vol. 161 No. 15 Article 154503
Understanding the properties of molecular nitrogen N2 at extreme conditions is the fundamental problem for atomistic theory and the important benchmark for the capabilities of first-principles molecular dynamics (FPMD) methods. In this work, we focus on the connection between the dynamics of ions and electronic excitations in warm dense N2. The restricted open-shell Kohn–Sham method gives ...
Added: December 24, 2024
Ney A., R. Nené N., Sedlak E. et al., PLoS Computational Biology 2024
The grim (<10% 5-year) survival rates for pancreatic ductal adenocarcinoma (PDAC) are attributed to its complex intrinsic biology and most often late-stage detection. The overlap of symptoms with benign gastrointestinal conditions in early stage further complicates timely detection. The suboptimal diagnostic performance of carbohydrate antigen (CA) 19–9 and elevation in benign hyperbilirubinaemia undermine its reliability, ...
Added: December 10, 2024
Goryashchenko A., Mozhaev AA, Serova O. et al., Biomolecules 2020 Vol. 10 No. 7 P. 1060–0
To study the structure and function of the pH-regulated receptor tyrosine kinase insulin receptor-related receptor (IRR), а member of the insulin receptor family, we obtained six mouse monoclonal antibodies against the recombinant IRR ectodomain. These antibodies were characterized in experiments with exogenously expressed full-length IRR by Western blotting, immunoprecipitation, and immunocytochemistry analyses. Utilizing a previously ...
Added: February 4, 2024
Polynskaya Y., Sinitsa A., Vyrko S. et al., Physica E: Low-Dimensional Systems and Nanostructures 2023 Vol. 148 P. 1–7
Possible mechanism of cap expansion of preliminarily prepared carbon nanotube is proposed and confirmed by DFT calculations. According to this mechanism single carbon atoms adsorbed on lateral surface of the nanotube (sp atoms) migrate along the nanotube and are trapped at its cap in the potential well. When pair of sp atoms meet at the ...
Added: August 23, 2023