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Heteroligand Iron(V) Complexes Containing Porphyrazine, trans -Di[benzo]porphyrazine or Tetra[benzo]porphyrazine, Oxo and Fluoro Ligands: DFT Quantum-Chemical Study.
- Published in:
- International Journal of Molecular Sciences, 2023, v. 24, n. 7, p. 6442, doi. 10.3390/ijms24076442
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- Article
Quantum-Chemical Prediction of Molecular and Electronic Structure of Carbon-Nitrogen Chemical Compound with Unusual Ratio Atoms: C(N 20).
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- International Journal of Molecular Sciences, 2023, v. 24, n. 6, p. 5172, doi. 10.3390/ijms24065172
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- Article
Twelve-Nitrogen-Atom Cyclic Structure Stabilized by 3 d -Element Atoms: Quantum Chemical Modeling.
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- International Journal of Molecular Sciences, 2022, v. 23, n. 12, p. 6560, doi. 10.3390/ijms23126560
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- Article
Cubic Octa-Carbon: Quantum-Chemical Design of Molecular Structure and Potential Way of Its Synthesis from Cubane.
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- International Journal of Molecular Sciences, 2021, v. 22, n. 21, p. 12067, doi. 10.3390/ijms222112067
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- Article
DFT Quantum-Chemical Modeling Molecular Structures of Cobalt Macrocyclic Complexes with Porphyrazine or Its Benzo-Derivatives and Two Oxygen Acido Ligands.
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- International Journal of Molecular Sciences, 2020, v. 21, n. 23, p. 9085, doi. 10.3390/ijms21239085
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- Article
M(VI) Oxidation State Stabilization in Iron, Cobalt and Nickel Heteroligand Metal Chelates Containing 3,7,11,15-Tetraazaporphine and Two Axial Oxo Ligands: Quantum-Chemical Simulation.
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- International Journal of Molecular Sciences, 2020, v. 21, n. 4, p. 1494, doi. 10.3390/ijms21041494
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- Article
Models of Molecular Structures of Hexa-Nuclear Al n Fe m Metal Clusters (n + m = 6): DFT Quantum-Chemical Design.
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- Materials (1996-1944), 2021, v. 14, n. 3, p. 597, doi. 10.3390/ma14030597
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- Article
Copper (IV) Stabilization in Macrocyclic Complexes with 3,7,11,15-Tetraazaporphine, Its Di[benzo]- or Tetra[benzo] Derivatives and Oxide Anion: Quantum-Chemical Research.
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- Materials (1996-1944), 2020, v. 13, n. 14, p. 3162, doi. 10.3390/ma13143162
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- Article
Quantum-Chemical Design of Molecular Structures of Tetra-, Penta- and Hexanuclear Metal Clusters Containing Aluminum and 3d-Element Atoms.
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- Materials (1996-1944), 2020, v. 13, n. 8, p. 1852, doi. 10.3390/ma13081852
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- Article
Structure of Tris[2-(4-pyridyl)ethyl]phosphine, Tris[2-(2-pyridyl)ethyl]phosphine, and Their Chalcogenides in Solution: Dipole Moments, IR Spectroscopy, and DFT Study.
- Published in:
- Molecules, 2024, v. 29, n. 1, p. 110, doi. 10.3390/molecules29010110
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- Article
Molecular and Electronic Structures of Macrocyclic Compounds Formed at Template Synthesis in the M(II)—Thiocarbohydrazide—Diacetyl Triple Systems: A Quantum-Chemical Analysis by DFT Methods.
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- Molecules, 2023, v. 28, n. 11, p. 4383, doi. 10.3390/molecules28114383
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- Article
Amendment to: Structural changes at complexing of 3d (4d) elements with "template" tetradentate ligand – 1,8-diimino-1,8-dimercapto-3,6-diazaoctadien-3,5-dithione-2,7: DFT analysis.
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- 2022
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- Correction Notice
Structural changes at complexing of 3d (4d) elements with "template" tetradentate ligand – 1,8-diimino-1,8-dimercapto- 3,6-diazaoctadien-3,5-dithione-2,7: DFT analysis.
- Published in:
- Journal of Chemical Sciences, 2021, v. 133, n. 4, p. 1, doi. 10.1007/s12039-021-01989-0
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- Publication type:
- Article
Molecular Structure of M(N 13) Compounds with 12-Membered Nitrogen-Containing Cycle and Axial Nitrogen Atom (M = Mn, Fe): Quantum-Chemical Design by DFT Method.
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- Quantum Reports, 2023, v. 5, n. 1, p. 282, doi. 10.3390/quantum5010019
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- Article
Cyclic Six-Atomic Boron-Nitrides: Quantum-Chemical Consideration by Ab Initio CCSD(T) Method.
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- Quantum Reports, 2022, v. 4, n. 3, p. 351, doi. 10.3390/quantum4030025
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- Article
Thematic Exordium for Special Issue "Density Functional Theory Application on Chemical Calculation".
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- Materials (1996-1944), 2023, v. 16, n. 7, p. 2904, doi. 10.3390/ma16072904
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- Article
DFT Method Used for Prediction of Molecular and Electronic Structures of Mn(VI) Macrocyclic Complexes with Porhyrazine/Phthalocyanine and Two Oxo Ligands.
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- Materials (1996-1944), 2023, v. 16, n. 6, p. 2394, doi. 10.3390/ma16062394
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- Publication type:
- Article
Experimental and DFT investigation of structure and IR spectra of H-bonded associates of p-(3-carboxy-1-adamantyl)thiacalix[4]arene.
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- Journal of Molecular Modeling, 2021, v. 27, n. 5, p. 1, doi. 10.1007/s00894-021-04766-5
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- Publication type:
- Article