Katin Konstantin P.

Showing publications for last 3 years

1. Article
   Web of Science & Scopus
   Computational characterization of novel nanostructured materials: A case study of NiCl2 // Computational Materials Science, 2024 Vol. 239 doi
2. Article
   Web of Science & Scopus
   Diamanes from novel graphene allotropes: Computational study on structures, stabilities and properties // FlatChem, 2024 Vol. 44 doi
3. 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
4. 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 doi
5. Article
   Web of Science & Scopus
   Thickness-Dependent Charge Transport in Three Dimensional Ru(II)- Tris(phenanthroline)-Based Molecular Assemblies // Nano Letters, 2023 TOP10 doi
6. 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
7. 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
8. Article
   Web of Science & Scopus
   On point perforating defects in bilayer structures // Physical Chemistry Chemical Physics, 2023 Q1 doi
9. 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
10. 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
11. 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
12. 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
13. 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
14. 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
15. RSCI HIGH-ENERGY CL-20 MOLECULE ON A GRAPHENE SUBSTRATEHIGH-ENERGY CL-20 MOLECULE ON A GRAPHENE SUBSTRATE // 2023 pp. 122-123
16. 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
17. 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
18. RSCI BAND STRUCTURE AND CARRIERS MOBILITY IN DEFECTED 2D PHOSPHORUS CARBIDEBAND STRUCTURE AND CARRIERS MOBILITY IN DEFECTED 2D PHOSPHORUS CARBIDE // 2023 pp. 128-129
19. RSCI STRUCTURE AND ELECTRONIC CHARACTERISTICS OF GERMANIUM POLYPRISMANESSTRUCTURE AND ELECTRONIC CHARACTERISTICS OF GERMANIUM POLYPRISMANES // 2023 pp. 132-133
20. 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
21. Article
    Web of Science & Scopus
    Hypercubane covalent crystals: Insight from density functional theory // Materials Today Communications, 2023 Vol. 35, Q2 doi
22. Article
    Web of Science & Scopus
    On ionic transport through pores in a borophene–graphene membrane // Materials Today Chemistry, 2023 Vol. 30, TOP10 doi
23. 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
24. 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
25. Article
    Web of Science & Scopus
    Characteristics of Resonant Tunneling in Nanostructures with Spacer Layers // Applied Sciences (Switzerland), 2023 Vol. 13, No. 5, Q2 doi
26. 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
27. 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
28. 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
29. 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
30. 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
31. 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
32. 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
33. 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
34. 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
35. 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
36. RSCI THERMAL STABILITY OF THE 6,6,12-GRAPHYNETHERMAL STABILITY OF THE 6,6,12-GRAPHYNE // 2022 pp. 134-135
37. RSCI ENERGY AND ELECTRONIC CHARACTERISTICS OF GERMANIUM PRISMANESENERGY AND ELECTRONIC CHARACTERISTICS OF GERMANIUM PRISMANES // 2022 pp. 130-131
38. 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
39. 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
40. 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
41. 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
42. 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
43. 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
44. 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
45. 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
46. 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
47. 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
48. 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
49. 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
50. 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
51. 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
52. 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
53. Article
    Web of Science & Scopus
    Comparison of traditional and fullerene-based adsorbents for extraction of 1,4-dioxane and 2-methyl-1,3-dioxolane from milk // Letters on Materials, 2021 Vol. 11, No. 4, Q3 pp. 442-446 doi
54. Article
    Web of Science & Scopus
    Novel bromide–cucurbit[7]uril supramolecular ionic liquid as a green corrosion inhibitor for the oil and gas industry // Journal of Electroanalytical Chemistry, 2021 Vol. 901, Q1 doi
55. Article
    Web of Science & Scopus
    Stone-Wales Bilayer Graphene: Structure, Stability, and Interlayer Heat Transfer // JETP Letters, 2021 Vol. 114, No. 3, Q2 pp. 143-149 doi
56. Article
    Web of Science & Scopus
    Experimental and theoretical investigation for the spectrophotometric determination of thiabendazole in fruit samples // Microchemical Journal, 2021 Vol. 168, Q2 doi
57. Article
    Web of Science & Scopus
    Enhanced properties of covalently coupled borophene-graphene layers through fluorination and hydrogenation // Applied Surface Science, 2021 Vol. 562, TOP10 doi
58. Article
    Web of Science & Scopus
    Improved lithium-ion batteries and their communication with hydrogen power // International Journal of Hydrogen Energy, 2021 Vol. 46, No. 32, TOP10 pp. 17019-17036 doi
59. Article
    Web of Science & Scopus
    Ab initio Study of Hydrogen Adsorption on Metal-Decorated Borophene-Graphene Bilayer // Energies, 2021 Vol. 14, No. 9, Q1 doi
60. Article
    Web of Science & Scopus
    Interlayer Heat Conductivity and Thermal Stability of Distorted Bilayer Graphene // JETP Letters, 2021 Vol. 113, No. 3, Q2 pp. 169-175 doi
61. Article
    Web of Science & Scopus
    Development of sensitive and accurate solid-phase microextraction procedure for preconcentration of As(III) ions in real samples // Scientific Reports, 2021 Vol. 11, No. 1, TOP10 doi
62. Article
    Web of Science & Scopus
    Optimization of vortex-assisted ionic liquid dispersive liquid–liquid microextraction by experimental design prior to hydride generation atomic absorption spectrometry for determination of selenium species in food, beverage and water samples // Journal of Food Composition and Analysis, 2021 Vol. 99, Q1 doi
63. Article
    Web of Science & Scopus
    Moire diamanes based on the hydrogenated or fluorinated twisted bigraphene: The features of atomic and electronic structures, Raman and infrared spectra // Applied Surface Science, 2021 Vol. 537, TOP10 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)
2. Ноябрь 2021 13th International Conference "Carbon: Fundamental Problems of Science, Materials Science, Technology" Report: The first-principle study of the interaction of drug molecules with fluorinated fullerenes via hydrogen bonds
3. Декабрь 2021 The 4-th International Congress on Water and Environment Studies (CI3E 2021) Report: Carbon and silicon prismanes decorated by light metal ions as the efficient CO2 adsorbents (invited report) http://www.fsdmfes.ac.ma/CI3E2021
4. Октябрь 2021 Physico-chemical problems of adsorption, structure and surface chemistry of nanoporous materials Report: The effect of fluorination on the interaction of fullerenes decorated with metal ions with COVID-19 drugs
5. Июль 2021 International Conference on Low-dimensional materials: theory, modeling, experiment (LDM-2021) Report: Carbon fullerenes co-functionalized with hydroxyl groups and fluorines: structures, optical properties and application for drugs delivery
6. Декабрь 2021 International Cumhuriyet Artificial Intelligence Applications Conference (CAIAC) 2021 Report: Machine Learning as a Bridge From ab Initio Calculations to Prediction of Experimentally Measured Quantities (invited talking)
7. Июнь 2021 Advanced Carbon NanoStructures ACNS-2021 Report: Ab initio study of fluorinated fullerenes as drug delivery systems