Работы, на которые ссылается эта работа

Работ: 67

Работа: Intermolecular interactions in ethanol solution of OABA: Raman, FTIR, DFT, M062X, MEP, NBO, FMO, AIM, NCI, RDG analysis

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Über die Zuordnung von Wellenfunktionen und Eigenwerten zu den Einzelnen Elektronen Eines Atoms
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СтатьяSpectroscopy and Quantum Chemical StudiesJournal of Molecular Structure2016Цитирований: 9
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Richard F. W. Bader
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A New Insight into Non-covalent Interactions in 1,4-Disubstituted 1H-1,2,3-Triazole: Synthesis, X-ray structure, DFT calculations, in vitro Lipoxygenase Inhibition (LOX) and in silico Studies
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Estimation of electrostatic and covalent contributions to the enthalpy of H-bond formation in H-complexes of 1,2,3-benzotriazole with proton-acceptor molecules by IR spectroscopy and DFT calculations
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Аleksandr S. Kazachenko, Noureddine Issaoui, Mouna Medimagh +7
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DFT Calculations of Some Important Radicals Used in the Nitroxide-Mediated Polymerization and Their HOMO‒LUMO, Natural Bond Orbital, and Molecular Electrostatic Potential Comparative Analysis
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Tuning the Computational Evaluation of Spectroscopic, ELF, LOL, NCI analysis and Molecular Docking of Novel Anti COVID-19 Molecule 4-Dimethylamino Pyridinium 3, 5-Dichlorosalicylate
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Role of Frontier Orbitals in Chemical Reactions
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Effects of Microsolvation on the Structures and Reactions of Neutral and Zwitterion Alanine: Computational Study
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IR spectral density of H-bonds. Both intrinsic anharmonicity of the fast mode and the H-bond bridge. Part I: Anharmonic coupling parameter and temperature effects
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ABI