212 results on '"Kuznetsov, Aleksey E."'
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2. Unraveling the abnormal NMR spectra of oxaline and its spiroaminal congeners fungal alkaloids: The spatial effect of quadrupolar nitrogen nuclei
3. Samarium functionalized few-layer nano graphene oxide redox behavior, cytotoxicity and corrosion inhibition on Mg AZ31 alloy in 3.5% NaCl environment
4. Synthesis, characterization, and DFT study of the s-triazine analogues of medicinal interest incorporated with five- and six-membered bioactive heterocyclic scaffolds
5. Using conceptual DFT for studies of metal complexes: some interesting examples
6. Contributors
7. A Computational approach toward organometallic ruthenium(II) compounds with tunable hydrolytic properties
8. Synthesis and structural characterization of the first stable cycloheptatrienyl metal complexes bearing a CF3 moiety. DFT investigations of structures, energetics, NBO charges, and frontier MOs of W-CF3 and Mo-CF3 with η7-C7H7 and η5-C5H5
9. Reactive molecular dynamics of pyrolysis and combustion of alternative jet fuels: A ReaxFF study
10. Review of: "Investigation of the Dielectric Behaviour of Propylene Glycol (100) Dispersed With Graphene Nano Powder to Determine the Optimal Conditions Using Response Surface Methodology"
11. 3. Core-modified porphyrins: novel building blocks in chemistry
12. 10 Combinatorial library design and virtual screening of cryptolepine derivatives against topoisomerase IIA by molecular docking and DFT studies
13. 8 Review of research of nanocomposites based on graphene quantum dots
14. Computational design of the novel building blocks for the metal-organic frameworks based on the organic ligand protected Cu4 cluster.
15. Assessing cytotoxic activities, theoretical and in silico molecular docking calculations of phthalocyanines bearing cinnamyloxy-groups
16. 3 Phthalocyanines core-modified by P and S and their complexes with fullerene C60: DFT study
17. Novel Fluorinated Biphenyl Compounds Synthesized via Pd(0)-Catalyzed Reactions: Experimental and Computational Studies
18. Preparation, Crystal Structure, Supramolecular Assembly, and DFT Studies of Two Organic Salts Bearing Pyridine and Pyrimidine
19. All-Metal Antiaromatic Molecule: Rectangular Al₄⁴⁻ in the Li₃Al₄⁻ Anion
20. Phytotoxicity, structural and computational analysis of 2-methyl-1,5-diarylpentadienones
21. 9. Complexes between core-modified porphyrins ZnP(X)4 (X = P and S) and small semiconductor nanoparticle Zn6S6: are they possible?
22. Computational pharmacology and computational chemistry of 4-hydroxyisoleucine: Physicochemical, pharmacokinetic, and DFT-based approaches
23. Computational design of the novel building blocks for the metal-organic frameworks based on the organic ligand protected Cu4 cluster
24. How the change of the ligand from L = porphine, P2−, to L = P4-substituted porphine, P(P)42−, affects the electronic properties and the M–L binding energies for the first-row transition metals M = Sc–Zn: Comparative study
25. Metalloporphyrins with all the pyrrole nitrogens replaced with phosphorus atoms, MP(P)4 (M = Sc, Ti, Fe, Ni, Cu, Zn)
26. Gold nanoparticle design for RNA compaction
27. Chapter 14 - Using conceptual DFT for studies of metal complexes: some interesting examples
28. Observation of All-Metal Aromatic Molecules
29. Design of Novel Classes of Building Blocks for Nanotechnology: Core‐Modified Metalloporphyrins and Their Derivatives
30. Core-modified porphyrins: novel building blocks in chemistry.
31. Effects of S-containing ligands on the structure and electronic properties of CdnSen/CdnTen nanoparticles (n = 3, 4, 6, and 9)
32. Revealing substituent effects on the electronic structure and planarity of Ni-porphyrins
33. Ultrasound versus Light: Exploring Photophysicochemical and Sonochemical Properties of Phthalocyanine-Based Therapeutics, Theoretical Study, and In Vitro Evaluations
34. A Fast Soluble Carbon-Free Molecular Water Oxidation Catalyst Based on Abundant Metals
35. Hexabenzocoronene functionalized with antiaromatic S- and Se-core-modified porphyrins (isophlorins): comparison with the dyad with regular porphyrin
36. Core-modified porphyrins: novel building blocks in chemistry
37. The role of the heteroatom (X = SiIV, PV, and SVI) on the reactivity of {γ-[(H2O)RuIII(μ-OH)2RuIII(H2O)][X n+W10O36]}(8−n)− with the O2 molecule
38. Review of research of nanocomposites based on graphene quantum dots.
39. Comparison of P- and As-core-modified porphyrins with the parental porphyrin: a computational study
40. DFT Investigation of the η6⇌ η6-Inter-ring Haptotropic Rearrangement of the Group 8 Metals Complexes [(graphene)MCp]+(M = Fe, Ru, Os)
41. Theoretical Evidence of Aromaticity in X3 − (X = B, Al, Ga) Species
42. Peculiar antiaromatic inorganic molecules of tetrapnictogen in Na (super)+ Pn (sub)4 (super)- (Pn= P, As, Sb) and important consequences for hydrocarbons
43. Al(super 2-)(sub 6) - fusion of two aromatic Al(sub3) units. A combined photoelectron spectroscopy and ab initio study of M+[Al(sub 6)(super 2-)] (M=Li, Na, K, Cu, and Au)
44. On the resonance energy in new all-metal aromatic molecules
45. Review of research of nanocomposites based on graphene quantum dots
46. Hexabenzocoronene functionalized with porphyrin and P-core-modified porphyrin: A comparative computational study
47. Structural, optical, and surface morphological studies of ethyl cellulose/graphene oxide nanocomposites
48. Facile Synthesis and Characterization of Symmetric N-[(Phenylcarbonyl) carbamothioyl]benzamide Thiourea: Experimental and Theoretical Investigations
49. Theoretical Evidence of Aromaticity in X3− (X = B, Al, Ga) Species
50. Combinatorial library design and virtual screening of cryptolepine derivatives against topoisomerase IIA by molecular docking and DFT studies.
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