Katin Konstantin P.

Showing publications for last 3 years

1. Article
   Web of Science & Scopus
   On piezoelectricity in Moire nitridanes // Computational Materials Science, 2025 Vol. 248 doi
2. Article
   Web of Science & Scopus
   Nano-hydroxyapatite as an efficient adsorbent for cadmium Removal: Experimental and theoretical insights // Journal of Molecular Structure, 2025 Vol. 1325 doi
3. Article
   Web of Science & Scopus
   Low-strained carbon monolayers with pentagonal cycles for lithium storage: Precursor analysis, self-assembly simulation and properties prediction // Applied Surface Science, 2025 Vol. 684 doi
4. Article
   Web of Science & Scopus
   Synthesis investigation and exploring of new tetraglycidyl bisurea bisphenyl S polyepoxide as an excellent corrosion inhibitory resin for mild steel in 1M HCl environment: Comprehensive approaches // Journal of Molecular Liquids, 2024 Vol. 416 doi
5. Article
   Web of Science & Scopus
   Synthesis of sustainable heterocyclic aryl sulfonamide derivatives: computational studies, molecular docking, and antibacterial assessment // Macromolecular Research, 2024 doi
6. Article
   Web of Science & Scopus
   Development of new sustainable pyridinium ionic liquids: From reactivity studies to mechanism-based activity predictions // Journal of Molecular Modeling, 2024 Vol. 30, No. 11 doi
7. Article
   Web of Science & Scopus
   Fabrication of a dual Z-scheme Ag3PO4/g-C3N4/Bi2MoO6 ternary nanocomposite for effective degradation of methylene blue dye // Journal of Sol-Gel Science and Technology, 2024 doi
8. Article
   Web of Science & Scopus
   IR spectra simulations by anharmonic DFT and CDFT-saturated and unsaturated fatty acids of Siberian sturgeon (Acipenser baerii Brandt,1869) // Journal of Food Composition and Analysis, 2024 Vol. 136 doi
9. Article
   Web of Science & Scopus
   Dual S-scheme Bi2MoO6/g-C3N4/Ag2MoO4 ternary heterojunction: Interfacial charge transfer, broadband spectrum, enhanced redox ability // Solid State Sciences, 2024 Vol. 157 doi
10. Article
    Web of Science & Scopus
    Gossypol derivate as a green anti-corrosion agent in the aqueous phase of crude oil // Environmental Science and Pollution Research, 2024 doi
11. Article
    Web of Science & Scopus
    Surface interaction and inhibition mechanism prediction of Aciclovir molecule on Fe (110) using computational model based on DFT, RDF and MD simulation // Computational and Theoretical Chemistry, 2024 Vol. 1238, TOP10 doi
12. Article
    Web of Science & Scopus
    Molecular dynamics study of the temperature dependence of viscosity and thermal conductivity of molten salts FLiNaK and FLiNaK with LaF3 or NdF3 // Journal of Molecular Liquids, 2024 Vol. 407, TOP10 doi
13. Article
    Web of Science & Scopus
    Electronic Structure of the [Cu(Salen)] Complex and the Chemical State of Its Atoms Studied by Photoelectron Spectroscopy and Quantum-Chemical Calculations // Crystallography Reports, 2024 Vol. 69, No. 1, Q3 pp. 29-37 doi
14. Article
    Web of Science & Scopus
    Computational characterization of novel nanostructured materials: A case study of NiCl2 // Computational Materials Science, 2024 Vol. 239, Q1 doi
15. Article
    Web of Science & Scopus
    Diamanes from novel graphene allotropes: Computational study on structures, stabilities and properties // FlatChem, 2024 Vol. 44, TOP10 doi
16. Article
    Web of Science & Scopus
    Inhibition performances of new pyrazole derivatives against the corrosion of C38 steel in acidic medium: Computational study // Results in Surfaces and Interfaces, 2024 Vol. 14 doi
17. Article
    Web of Science & Scopus
    Novel geopolymer composite based on oil shale and chitosan for enhanced uranium (VI) adsorption: Experimental and theoretical approaches // Journal of Molecular Liquids, 2024 Vol. 395, TOP10 doi
18. Article
    Web of Science & Scopus
    Thickness-Dependent Charge Transport in Three Dimensional Ru(II)- Tris(phenanthroline)-Based Molecular Assemblies // Nano Letters, 2023 TOP10 doi
19. Article
    Web of Science & Scopus
    Evaluation of the Anticancer and Biological Activities of Istaroxime via Ex Vivo Analyses, Molecular Docking and Conceptual Density Functional Theory Computations // Molecules, 2023 Vol. 28, No. 22, Q2 doi
20. Article
    Web of Science & Scopus
    Moire M-Nitridanes (M = Al, B, Ga) Analogues of Carbon Diamanes: Ab Initio Investigation of Atomic Structures, Electronic, and Mechanical Properties // ACS Applied Electronic Materials, 2023 Q4 doi
21. Article
    Web of Science & Scopus
    On point perforating defects in bilayer structures // Physical Chemistry Chemical Physics, 2023 Q1 doi
22. Article
    Web of Science & Scopus
    Electronic and optical characteristics of graphene on the molybdenum ditelluride substrate under the uniform mechanical stress // Diamond and Related Materials, 2023 Vol. 140, Q1 doi
23. Article
    Web of Science & Scopus
    Semiempirical Approach to the Fukui Function Analysis of Uric Acid under Different pH Conditions // The journal of physical chemistry. A, 2023 Vol. 127, No. 39, Q2 pp. 8228-8237 doi
24. Article
    Web of Science & Scopus
    Determination of oxidative stability of different vegetable oils by means of middle infrared spectroscopy and DFT calculations // Microchemical Journal, 2023 Vol. 194, TOP10 doi
25. Article
    Web of Science & Scopus
    Removal of lead (II) from aqueous solution using epichlorohydrin cross-linked shrimp waste-derived chitosan based @ calcium phosphates biocomposite: Experimental study and computational approach // Journal of Molecular Liquids, 2023 Vol. 389, TOP10 doi
26. Article
    Web of Science & Scopus
    Interaction of pristine and novel graphene allotropes with copper nanoparticles: Coupled density functional and molecular dynamics study // Diamond and Related Materials, 2023 Vol. 138, Q1 doi
27. Article
    Web of Science & Scopus
    A Comparative XPS, UV PES, NEXAFS, and DFT Study of the Electronic Structure of the Salen Ligand in the H2(Salen) Molecule and the [Ni(Salen)] Complex // International Journal of Molecular Sciences, 2023 Vol. 24, No. 12, Q1 doi
28. RSCI HIGH-ENERGY CL-20 MOLECULE ON A GRAPHENE SUBSTRATEHIGH-ENERGY CL-20 MOLECULE ON A GRAPHENE SUBSTRATE // 2023 pp. 122-123
29. RSCI INFLUENCE OF SUBSTRATES ON THE ELECTRONIC PROPERTIES AND STRUCTURE OF DIAMANESINFLUENCE OF SUBSTRATES ON THE ELECTRONIC PROPERTIES AND STRUCTURE OF DIAMANES // 2023 pp. 172-173
30. RSCI ELECTRONIC CHARACTERISTICS OF COMPOSITES BUILT FROM SPLICED LAYERS OF GRAPHENE AND BORON NITRIDEELECTRONIC CHARACTERISTICS OF COMPOSITES BUILT FROM SPLICED LAYERS OF GRAPHENE AND BORON NITRIDE // 2023 pp. 124-125
31. RSCI BAND STRUCTURE AND CARRIERS MOBILITY IN DEFECTED 2D PHOSPHORUS CARBIDEBAND STRUCTURE AND CARRIERS MOBILITY IN DEFECTED 2D PHOSPHORUS CARBIDE // 2023 pp. 128-129
32. RSCI STRUCTURE AND ELECTRONIC CHARACTERISTICS OF GERMANIUM POLYPRISMANESSTRUCTURE AND ELECTRONIC CHARACTERISTICS OF GERMANIUM POLYPRISMANES // 2023 pp. 132-133
33. Article
    Web of Science & Scopus
    Synthesis and spectral investigation of novel 4-aryl-5-(aryldiazenyl)thiazole dyes festooned with fluorene moiety: Experimental and theoretical insight // Journal of Molecular Liquids, 2023 Vol. 383, TOP10 doi
34. Article
    Web of Science & Scopus
    Hypercubane covalent crystals: Insight from density functional theory // Materials Today Communications, 2023 Vol. 35, Q2 doi
35. Article
    Web of Science & Scopus
    On ionic transport through pores in a borophene–graphene membrane // Materials Today Chemistry, 2023 Vol. 30, TOP10 doi
36. Article
    Web of Science & Scopus
    Thermal Stability and Vibrational Properties of the 6,6,12-Graphyne-Based Isolated Molecules and Two-Dimensional Crystal // Materials, 2023 Vol. 16, No. 5, Q2 doi
37. Article
    Web of Science & Scopus
    Adsorption of 40 low molecular weight drugs on pristine and fluorinated C60 fullerenes: Ab initio, statistical and neural networks analysis // Journal of Molecular Liquids, 2023 Vol. 377, TOP10 doi
38. Article
    Web of Science & Scopus
    Characteristics of Resonant Tunneling in Nanostructures with Spacer Layers // Applied Sciences (Switzerland), 2023 Vol. 13, No. 5, Q2 doi
39. Article
    Web of Science & Scopus
    Experimental and theoretical observations in a mixed mode dispersive solid phase extraction of exogenous surfactants from exhaled breath condensate prior to HPLC-MS/MS analysis // Journal of Molecular Structure, 2023 Vol. 1281, Q2 doi
40. Article
    Web of Science & Scopus
    Molecular Dynamics and Experimental Study of the Effect of CeF3 and NdF3 Additives on the Physical Properties of FLiNaK // Journal of Physical Chemistry B, 2023 Q1 doi
41. Article
    Web of Science & Scopus
    Anisotropic Carrier Mobility and Spectral Fingerprints of Two-Dimensional γ-Phosphorus Carbide with Antisite Defects // Journal of Physical Chemistry Letters, 2023 TOPMEPHI pp. 214-220 doi
42. Article
    Web of Science & Scopus
    Synthesis and spectral properties of novel series of fluorene-based azo dyes containing thiazole scaffold: Studying of the solvent and substituent effect on absorption spectra // Journal of Molecular Structure, 2023 Vol. 1271, Q2 doi
43. RSCI ELECTRONIC STRUCTURE OF [M(SALEN)] COMPLEXES: INVESTIGATION BY X-RAY SPECTROSCOPY WITH SYNCHROTRON RADIATIONELECTRONIC STRUCTURE OF [M(SALEN)] COMPLEXES: INVESTIGATION BY X-RAY SPECTROSCOPY WITH SYNCHROTRON RADIATIONELECTRONIC STRUCTURE OF [M(SALEN)] COMPLEXES: INVESTIGATION BY X-RAY SPECTROSCOPY WITH SYNCHROTRON RADIATIONELECTRONIC STRUCTURE OF [M(SALEN)] COMPLEXES: INVESTIGATION BY X-RAY SPECTROSCOPY WITH SYNCHROTRON RADIATIONELECTRONIC STRUCTURE OF [M(SALEN)] COMPLEXES: INVESTIGATION BY X-RAY SPECTROSCOPY WITH SYNCHROTRON RADIATIONELECTRONIC STRUCTURE OF [M(SALEN)] COMPLEXES: INVESTIGATION BY X-RAY SPECTROSCOPY WITH SYNCHROTRON RADIATIONELECTRONIC STRUCTURE OF [M(SALEN)] COMPLEXES: INVESTIGATION BY X-RAY SPECTROSCOPY WITH SYNCHROTRON RADIATIONELECTRONIC STRUCTURE OF [M(SALEN)] COMPLEXES: INVESTIGATION BY X-RAY SPECTROSCOPY WITH SYNCHROTRON RADIATION // 2022 pp. 138-139
44. Article
    Web of Science & Scopus
    Few-Layer Graphene as an Efficient Buffer for GaN/AlN Epitaxy on a SiO2/Si Substrate: A Joint Experimental and Theoretical Study // Applied Sciences (Switzerland), 2022 Vol. 12, No. 22, Q2 doi
45. Article
    Web of Science & Scopus
    Energy and Electronic Properties of Nanostructures Based on the CL-20 Framework with the Replacement of the Carbon Atoms by Silicon and Germanium: A Density Functional Theory Study // Materials, 2022 Vol. 15, No. 19, Q2 doi
46. Article
    Web of Science & Scopus
    Moire and non-twisted sp3-hybridized structures based on hexagonal boron nitride bilayers: Ab initio insight into infrared and Raman spectra, bands structures and mechanical properties // Applied Surface Science, 2022 Vol. 606, TOP10 doi
47. Article
    Web of Science & Scopus
    High-Performance Material for the Effective Removal of Uranyl Ion from Solution: Computationally Supported Experimental Studies // Langmuir, 2022 Vol. 38, No. 33, Q1 pp. 10098-10113 doi
48. Article
    Web of Science & Scopus
    Effect of Hemp Fiber Addition on Mechanical Properties of Acrylic Resin: Coupled Experimental and Theoretical Study // Fibers and Polymers, 2022 Vol. 23, No. 8, Q2 pp. 2271-2278 doi
49. RSCI THERMAL STABILITY OF THE 6,6,12-GRAPHYNETHERMAL STABILITY OF THE 6,6,12-GRAPHYNE // 2022 pp. 134-135
50. RSCI ENERGY AND ELECTRONIC CHARACTERISTICS OF GERMANIUM PRISMANESENERGY AND ELECTRONIC CHARACTERISTICS OF GERMANIUM PRISMANES // 2022 pp. 130-131
51. Article
    Web of Science & Scopus
    Covalent and van der Waals interactions in a vertical heterostructure composed of boron and carbon // Physical Review B, 2022 Vol. 105, No. 23, Q1 doi
52. Article
    Web of Science & Scopus
    Graphene nanoflakes and fullerenes doped with aluminum: features of Al-C interaction and adsorption characteristics of carbon shell // Letters on Materials, 2022 Vol. 12, No. 2, Q3 pp. 148-152 doi
53. Article
    Web of Science & Scopus
    New mixed-ligand iron(III) complexes containing thiocarbohydrazones: Preparation, characterization, and chemical reactivity analysis through theoretical calculations // Applied Organometallic Chemistry, 2022 Q2 doi
54. Article
    Web of Science & Scopus
    Synthesis and characterization of chitosan-vermiculite-lignin ternary composite as an adsorbent for effective removal of uranyl ions from aqueous solution: Experimental and theoretical analyses // International Journal of Biological Macromolecules, 2022 Vol. 209, Q1 pp. 1234-1247 doi
55. Article
    Web of Science & Scopus
    A benzimidazolium salt as effective corrosion inhibitor against the corrosion of mild steel in acidic medium: experimental and theoretical studies // Journal of Adhesion Science and Technology, 2022 Q2 doi
56. Article
    Web of Science & Scopus
    Fluorinated carbon and boron nitride fullerenes for drug Delivery: Computational study of structure and adsorption // Journal of Molecular Liquids, 2022 Vol. 353, TOP10 doi
57. Article
    Web of Science & Scopus
    Ab Initio Insight into the Interaction of Metal-Decorated Fluorinated Carbon Fullerenes with Anti-COVID Drugs // International Journal of Molecular Sciences, 2022 Vol. 23, No. 4, Q1 doi
58. Article
    Web of Science & Scopus
    Theoretical and experimental insights about the adsorption of uranyl ion on a new designed Vermiculite-Polymer composite // Journal of Molecular Liquids, 2022 Vol. 352, TOP10 doi
59. Article
    Web of Science & Scopus
    Phenylamine/Amide Grafted in Silica as Sensing Nanocomposites for the Removal of Carbamazepine: A DFT Approach // Chemosensors, 2022 Vol. 10, No. 2, Q2 doi
60. Article
    Web of Science & Scopus
    Novel gossypol–indole modification as a green corrosion inhibitor for low–carbon steel in aggressive alkaline–saline solution // Colloids and Surfaces A: Physicochemical and Engineering Aspects, 2022 Vol. 637, Q1 doi
61. Article
    Web of Science & Scopus
    Headspace µ–solid phase extraction of 1,4–dioxane and 2–methyl–1,3–dioxolane from shampoo samples in a home–mode device and large volume injection of deep eutectic solvent: Theoretical and experimental studies // Microchemical Journal, 2022 Vol. 173, Q2 doi
62. Article
    Web of Science & Scopus
    Synthesis of carbon modified with polymer of diethylenetriamine and trimesoyl chloride for the dual removal of Hg (II) and methyl mercury ([CH3Hg]+) from wastewater: Theoretical and experimental analyses // Materials Chemistry and Physics, 2022 Vol. 277, Q1 doi
63. Article
    Web of Science & Scopus
    Novel cucurbit[6]uril-based [3]rotaxane supramolecular ionic liquid as a green and excellent corrosion inhibitor for the chemical industry // Colloids and Surfaces A: Physicochemical and Engineering Aspects, 2022 Vol. 633, Q1 doi
64. Article
    Web of Science & Scopus
    Raman and IR spectra of a 2D Thiophene-Tetrathia-Annulene monolayer calculated via density-functional theory // Materials Chemistry and Physics, 2022 Vol. 275, Q1 doi
65. Article
    Web of Science & Scopus
    Probing of Neural Networks as a Bridge from Ab Initio Relevant Characteristics to Differential Scanning Calorimetry Measurements of High-Energy Compounds // Physica Status Solidi - Rapid Research Letters, 2022 Q2 doi

Showing conferences for last 3 years

1. Июнь 2022 5th International Conference on Physical Chemistry & Functional Materials Report: Fluorinated fullerenes as drug carriers (invited report)