Article
Chemistry, Physical
Ivan Shchus, Daniil A. Tyurin, Vladimir I. Feldman
Summary: The radiation-induced transformations of isolated dimethyl disulphide molecules in a solid argon matrix were studied using FTIR spectroscopy at 4.5 K. Decomposition was found to be efficient, with a radiation-chemical yield of 4.5 molecules per 100 eV. Two primary channels, yielding CH3SH plus H2CS and CH4 plus H2CSS, were identified during radiolysis. Prolonged radiolysis led to the appearance of various secondary products. The spectroscopic characteristics of these observed products and their implications are discussed.
RADIATION PHYSICS AND CHEMISTRY
(2024)
Article
Biochemistry & Molecular Biology
Shivananda Kandagalla, Bhimanagoud Kumbar, Jurica Novak
Summary: Kyasanur Forest Disease virus (KFDV) is a neglected human pathogenic Flavivirus that causes severe hemorrhagic fever. KFDV is transmitted by the bite of hard ticks and the recent expansion of its endemic area necessitates the development of new preventive measures. Currently, there is no effective antiviral therapy or vaccine for KFDV. This study focused on the nonstructural proteins NS2B and NS3 of KFDV to identify potential allosteric sites for new drug development.
INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES
(2023)
Article
Chemistry, Multidisciplinary
I Doroshenko, M. Onuk, L. Meyliev, B. Kuyliev
Summary: Conformational analysis of propanol in gaseous state and in a low-temperature argon matrix reveals different conformational compositions. The Gt conformation predominates in gaseous propanol, while the energetically favorable Tg conformation prevails in the matrix isolation at both considered temperatures.
MOLECULAR CRYSTALS AND LIQUID CRYSTALS
(2022)
Article
Chemistry, Physical
Ilya S. Sosulin, Vladimir I. Feldman
Summary: The vibrational spectrum of the CF2+ radical cation was characterized for the first time using FTIR spectroscopy. The radical cation was produced through X-ray radiolysis of difluoromethane in solid argon. Ab initio calculations at the CCSD (T)/L3a_3 level of theory were used to assign the absorption peaks at 1567.6 cm-1, 1379.4 cm-1, and 613.8 cm-1 to the antisymmetric and symmetric stretching, and bending modes of CF2+.
CHEMICAL PHYSICS LETTERS
(2022)
Article
Computer Science, Artificial Intelligence
Wei Guo, Zhe Wang, Ziqiu Chi, Xinlei Xu, Dongdong Li, Songyang Wu
Summary: In this paper, we propose a one-stage multi-view subspace clustering with dictionary learning (OSMvSC) method to address the problem of clustering heterogeneous features in multi-view communities. The proposed method integrates dictionary learning, representation coefficient matrix learning, and matrix factorization to learn the original multi-view data and achieve clustering results with linear time complexity. Experimental results on various real-world multi-view datasets demonstrate the effectiveness and superiority of the proposed method.
KNOWLEDGE-BASED SYSTEMS
(2023)
Article
Computer Science, Artificial Intelligence
Yong Mi, Jian Dai, Zhenwen Ren, Xiaojian You, Yanlong Wang
Summary: This study proposes a novel multi-view clustering method that exploits the hierarchical attribute information in multi-view data to improve clustering performance. Experimental results demonstrate the advancement and effectiveness of the proposed method.
COGNITIVE COMPUTATION
(2023)
Article
Chemistry, Multidisciplinary
Kristina Serec, Sanja Dolanski Babic
Summary: This study used chemometric methods to quantify and categorize DNA conformation in thin films of different hydrated states, showing the ability of sample preparation and automated spectral analysis protocol to rapidly and efficiently determine conformation in DNA thin films.
APPLIED SCIENCES-BASEL
(2021)
Article
Materials Science, Multidisciplinary
Feng-Feng Song, Guang-Ming Zhang
Summary: The interplay of topology and competing interactions can induce enriched phases and phase transitions at finite temperatures. We study a weakly coupled two-dimensional hexatic-nematic XY model with a relative Z3 Potts degrees of freedom using the matrix product state method. We find that at low temperatures, intercomponent Z3 Potts long-range order exists, but undergoes a two-stage melting process in the nematic regime.
Article
Construction & Building Technology
Nadezhda Morozova, Kazuma Shibano, Yuma Shimamoto, Sena Tayfur, Ninel Alver, Tetsuya Suzuki
Summary: Deterioration of concrete infrastructures occurs due to freezing-thawing processes, leading to defect accumulation and reduction of mechanical properties. This research investigates the relationship between AE release energy trend and CT parameters for damage quantification in concrete. X-ray CT is used for visualizing and extracting internal components, while UPV and resonant frequency methods are employed to determine the dynamic modulus of elasticity. The results show that frost damage can be evaluated by analyzing CT and AE results to characterize the damage degree.
CASE STUDIES IN CONSTRUCTION MATERIALS
(2023)
Article
Physics, Atomic, Molecular & Chemical
V. Yu. Levashov, P. V. Kozlov, N. G. Bykova, I. E. Zabelinskii
Summary: This study explores the characteristics of radiation shock-heated gases, focusing on the radiation intensity of argon in the initial non-equilibrium emission stage, with discussions on the impact of electrons. Both experimental results and a simplified model are used to analyze the radiation heat fluxes and atomic lines behind the shock wave front.
RUSSIAN JOURNAL OF PHYSICAL CHEMISTRY B
(2021)
Article
Chemistry, Applied
Jeb Reece Grabato, Karl Ezra Pilario, Jose Rene L. Micor, Elmer-Rico E. Mojica
Summary: This study successfully discriminates Philippine honey samples based on their geographical and entomological origins using FTIR spectroscopy and chemometrics.
JOURNAL OF FOOD COMPOSITION AND ANALYSIS
(2022)
Article
Biotechnology & Applied Microbiology
J. Sreedevi, M. Rama Bai, G. Naga Sujini, Muthyala Mahesh, B. Satyanarayana
Summary: Lung cancer is on the rise in India and globally, with research focusing on early detection using Computer Aided Systems. The dataset plays a crucial role in clinical research, with missing values leading to inaccurate results. The study uses Mean Imputer and KNN Imputer to fill missing values and selects the best combination based on classifier accuracy.
BIOSCIENCE BIOTECHNOLOGY RESEARCH COMMUNICATIONS
(2021)
Article
Engineering, Mechanical
Yifan Chen, Yan Ran, Zhichao Wang, Genbao Zhang
Summary: This paper proposes a fuzzy clustering-based key quality characteristics decoupling planning method, considering risk criticality. By establishing a modular correlation matrix, constructing a variation propagation model, and using a fuzzy clustering algorithm, the optimal control sequence of key quality characteristics is obtained to enhance the robustness of quality characteristics.
PROCEEDINGS OF THE INSTITUTION OF MECHANICAL ENGINEERS PART C-JOURNAL OF MECHANICAL ENGINEERING SCIENCE
(2021)
Article
Computer Science, Information Systems
Jindong Wang, Xin Chen, Haiyang Zhao, Yanyang Li, Delong Yu
Summary: This paper proposes an approach for estimating mixing matrix in underdetermined blind source separation, which uses a two-stage clustering algorithm to enhance accuracy and achieves significant improvement in experiments.
Proceedings Paper
Computer Science, Artificial Intelligence
Romain Couillet, Florent Chatelain, Nicolas Le Bihan
Summary: The article introduces a method for cost and storage reduction in spectral clustering and principal component analysis by puncturing data and kernel matrices. Through this method, computational and storage gains can be achieved without sacrificing performance.
INTERNATIONAL CONFERENCE ON MACHINE LEARNING, VOL 139
(2021)
Article
Physics, Applied
A. Vasylieva, I Doroshenko, S. Stepanian, L. Adamowicz
Summary: In this study, computer simulations were conducted on an argon fcc crystal fragment embedded with water clusters of varying sizes using the quantum mechanical DFT/M06-2X method. The impact of the argon matrix on the structural, energy, and spectral parameters of individual water clusters was investigated, with predictions indicating the potential formation of small stable water complexes in low-temperature argon matrices.
LOW TEMPERATURE PHYSICS
(2021)
Article
Physics, Applied
I. Doroshenko, Ye. Vaskivsky, Ye. Chernolevskaya, O. Doroshenko
Summary: The IR absorption spectra of 1-butanol isolated in an argon matrix at temperatures ranging from 10 to 50 K were analyzed to study the conformational behavior. The study focused on the conformational composition of 1-butanol in matrix isolation and demonstrated how its structure transforms with increasing matrix temperature.
LOW TEMPERATURE PHYSICS
(2021)
Article
Optics
V. Ya. Degoda, G. P. Podust, I. Yu. Doroshenko, Ya. P. Kogut, N. Yu. Pavlova
Summary: The luminescence of the 630 nm band in ZnSe single crystals was studied under intracenter excitation. The results showed different temperature dependences and confirmed the external quenching of photoluminescence at around 250K.Comparisons with X-ray luminescence spectrum revealed only one component with a hole luminescence mechanism in the photoluminescence.
Article
Chemistry, Multidisciplinary
Hakim Hushvaktov, Bekzod Khudaykulov, Abduvakhid Jumabaev, Iryna Doroshenko, Akhmad Absanov, Gulom Murodov
Summary: In this study, the polarized Raman spectra of liquid formamide in the region of C=O stretching vibration band were investigated. Quantum-chemical simulation was used to analyze the formation of different formamide clusters, ranging from a monomer to a pentamer, taking into account the formation of hydrogen bonds. The results of the simulation were utilized to explain the complex shape of the C=O stretching Raman band.
MOLECULAR CRYSTALS AND LIQUID CRYSTALS
(2022)
Article
Chemistry, Multidisciplinary
O. O. Honcharova, O. P. Dmytrenko, A. Lesiuk, M. P. Kulish, O. L. Pavlenko, A. P. Naumenko, I. Yu Doroshenko, M. Kaniuk, N. M. Zholobak
Summary: The study investigates the interaction between bovine serum albumin (BSA) and cerium dioxide CeO2 nanoparticles in saline solution at different temperatures. It establishes the static mechanism of fluorescence quenching and finds that the formation of BSA-CeO2 conjugates is mainly driven by van der Waals forces and hydrogen bonds. The type and values of the interaction energy between BSA and nanocerium are in accordance with the results of molecular docking modeling. The structure of the BSA-CeO2 complex is also determined.
MOLECULAR CRYSTALS AND LIQUID CRYSTALS
(2023)
Article
Chemistry, Multidisciplinary
G. Pitsevich, A. Malevich, I Doroshenko
Summary: Geometric parameters, dipole moments, rotational constants, and kinetic parameters of trans- and cis-conformers of HSOSH molecule were calculated using CCSD(T)-F12/cc-pVDZ-F12 level of theory. The obtained configurations were used to calculate the 2D potential energy surface at CCSD(T)-F12/cc-pVTZ-F12 level without additional optimization. The energies of excited torsional states were determined using numerical solutions of the vibrational Schrodinger equation. The results were compared with previous studies at MP2/CBS(T,Q) level of theory to assess the differences in torsional vibrations and tunneling frequencies.
MOLECULAR CRYSTALS AND LIQUID CRYSTALS
(2022)
Article
Chemistry, Multidisciplinary
G. Pitsevich, I Doroshenko, M. Shundalau, L. Rutkovskaya, A. Lugovski, G. Gusakov, V Lapanik
Summary: A promising compound was synthesized and its structure and spectra were calculated. The assignment of vibrational modes was determined by comparing the calculated and experimental spectra.
MOLECULAR CRYSTALS AND LIQUID CRYSTALS
(2022)
Article
Chemistry, Multidisciplinary
Abduvakhid Jumabaev, Hakim Hushvaktov, Iryna Doroshenko, Akhmad Absanov, Gayrat Sharifov
Summary: Nitromethane molecules with a large dipole moment have the potential for dipole-dipole aggregation and hydrogen bonding. The formation of hydrogen bonds in nitromethane dimers has been observed. These interactions significantly affect the formation of molecular clusters of nitromethane.
MOLECULAR CRYSTALS AND LIQUID CRYSTALS
(2022)
Article
Chemistry, Multidisciplinary
I Doroshenko, M. Onuk, L. Meyliev, B. Kuyliev
Summary: Conformational analysis of propanol in gaseous state and in a low-temperature argon matrix reveals different conformational compositions. The Gt conformation predominates in gaseous propanol, while the energetically favorable Tg conformation prevails in the matrix isolation at both considered temperatures.
MOLECULAR CRYSTALS AND LIQUID CRYSTALS
(2022)
Article
Materials Science, Multidisciplinary
V. Ya Degoda, G. P. Podust, I. Yu Doroshenko, N. Yu Pavlova
Summary: In this study, a multicenter model of a crystal was proposed to investigate the theoretical dependence of phosphorescence intensity attenuation and conduction current relaxation. The results showed that the filling level of traps depends on both the radiation dose and the excitation intensity. The study also explained the experimental phenomenon of the intersection of phosphorescence and conduction current relaxation curves at different excitation intensities.
Article
Chemistry, Analytical
Abduvakhid Jumabaev, Bekzod Khudaykulov, Iryna Doroshenko, Hakim Hushvaktov, Ahmad Absanov
Summary: The intermolecular interaction in liquid aniline was studied using polarized Raman spectroscopy and ab initio quantum chemical simulation. The optimal geometry and vibrational spectra of aniline monomers, dimers, trimers, and tetramers were calculated using DFT method. The complexity of Raman bands at 996 and 1029 cm(-1) suggests molecular aggregation in liquid aniline, which is confirmed by the high-frequency shift of the Raman band of C-N stretching vibrations.
VIBRATIONAL SPECTROSCOPY
(2022)
Article
Chemistry, Physical
G. A. Pitsevich, A. E. Malevich, U. U. Sapeshka, D. Kisuryna, I. Yu. Doroshenko
Summary: The equilibrium configurations and vibrational spectra of trans- and cis-conformers of HSSSH (trisulfane) were calculated using the MP2/Aug-cc-pVTZ level of theory. Torsional vibrations of thiol groups were analyzed by constructing 2D surfaces of potential energy, kinetic coefficients, and dipole moment components. The energies of torsional states and frequencies of torsional vibrations were determined, including the splittings in energy levels due to tunneling between equivalent configurations. The tunneling frequencies of HSSSH and DSSSD trans-conformers in the ground torsional state are of particular interest.
COMPUTATIONAL AND THEORETICAL CHEMISTRY
(2023)
Proceedings Paper
Polymer Science
Leonid A. A. Bulavin, Dmytro V. V. Soloviov, Oleksandr I. I. Ivankov, Iryna Yu. Doroshenko, Marta M. M. Onuk, Tymofii Yu. Nikolaenko
Summary: The study investigates the influence of the receptor-binding domain (RBD) of SARS-CoV-2 S-protein on the structural parameters of model lipid membranes containing cholesterol and melatonin impurities using small angle neutron scattering (SANS). The results show that increasing melatonin concentration decreases the thickness of the lipid bilayer, while increasing cholesterol concentration increases its thickness. It is proposed that a higher melatonin concentration in the membrane prevents the interaction between coronaviral S-protein and the cell's lipid membrane. In the presence of cholesterol, the interaction between the lipid membrane and the active part of S-protein depends on the lipid's phase state: in the gel phase, there are no changes in structural parameters, but in the liquid crystal phase at higher temperatures, the addition of RBD SARS-CoV-2 reduces the membrane thickness.
MACROMOLECULAR SYMPOSIA
(2023)
Article
Physics, Multidisciplinary
A. Jumabaev, H. Hushvaktov, B. Khudaykulov, A. Absanov, M. Onuk, I. Doroshenko, L. Bulavin
Summary: The intermolecular interaction and vibrational spectra in dimethyl sulfoxide (DMSO) have been studied using Raman spectroscopy and ab initio calculations, revealing the characteristics of DMSO-water complexes.
UKRAINIAN JOURNAL OF PHYSICS
(2023)
Article
Chemistry, Physical
Vytautas Klimavicius, Arunas Marsalka, Agne Kizalaite, Aleksej Zarkov, Aivaras Kareiva, Kestutis Aidas, Jerorne Hirschinger, Vytautas Balevicius
Summary: This study investigates the solid-state NMR spectra and CP MAS kinetics of different samples, revealing the hydration numbers and phase composition index. By applying various spin dynamics models and fitting the experimental data, the differences in spin diffusion and P-H distance in AMP and nano-CaHA are discovered. The results demonstrate that CP MAS kinetics is a valuable technique for obtaining information on proton localization and transfer in cases where traditional structure determination methods fail.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2022)
