Ushbu ish iqtibos qilgan ishlar

49 ta ish

Ish: Intermolecular interactions in water and ethanol solution of ethyl acetate: Raman, DFT, MEP, FMO, AIM, NCI-RDG, ELF, and LOL analyses

Multiwfn: A multifunctional wavefunction analyzer
Tian Lu, Feiwu Chen
Maqola2011110 iqtibos
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VMD: Visual molecular dynamics
William Humphrey, Andrew Dalke, Klaus Schulten
Maqola199677 iqtibos
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Density-functional thermochemistry. III. The role of exact exchange
Axel D. Becke
Maqola199374 iqtibos
ABI
Взаємодія валіну з молекулами води: дослідження методами DFT та раманівської спектроскопії
А. Jumabaev, Utkirjon Holikulov, H. Hushvaktov +2
MaqolaSpectroscopy and Quantum Chemical StudiesUkrainian Journal of Physics202219 iqtibos
ABI
Hydrogen bond strengths revealed by topological analyses of experimentally observed electron densities
Enrique Espinosa, Elı́es Molins, Claude Lecomte
Maqola199816 iqtibos
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Hydrogen bonds: relation between lengths and electron densities at bond critical points
T.-H. Tang, Eugen Deretey, Svend J. Knak Jensen +1
Maqola200515 iqtibos
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Study of formamide molecular clusters by Raman spectroscopy and quantum-chemical calculations
H. Hushvaktov, Bekzod Khudaykulov, А. Jumabaev +3
MaqolaSurfactants and Colloidal SystemsMolecular Crystals and Liquid Crystals202213 iqtibos
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Exploring the non-covalent interactions, vibrational and electronic properties of 2-methyl-4-hydro-1,3,4-triazol-thione-5 in different solutions
Utkirjon Holikulov, Masrur Khodiev, Noureddine Issaoui +3
MaqolaNonlinear Optical Materials ResearchJournal of King Saud University - Science202411 iqtibos
ABI
Raman and ab initio study of intermolecular interactions in aniline
А. Jumabaev, Bekzod Khudaykulov, I. Doroshenko +2
MaqolaMolecular spectroscopy and chiralityVibrational Spectroscopy202210 iqtibos
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Noncovalent interactions in N-methylurea crystalline hydrates
Аleksandr S. Kazachenko, Aleksandr S. Kazachenko, Noureddine Issaoui +6
MaqolaCrystallography and molecular interactionsZeitschrift für Physikalische Chemie202310 iqtibos
ABI
Theoretical and experimental approach on investigation of ethylurea-water clusters
Аleksandr S. Kazachenko, Aleksandr S. Kazachenko, Utkirjon Holikulov +6
MaqolaCrystallography and molecular interactionsZeitschrift für Physikalische Chemie202310 iqtibos
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Intermolecular hydrogen bond interactions in the thiourea/water complexes (Thio-(H2O)n) (n = 1, …, 5): X-ray, DFT, NBO, AIM, and RDG analyses
Feride Akman, Noureddine Issaoui, Аleksandr S. Kazachenko
Maqola20209 iqtibos
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Aggregation of molecules in liquid pyridine and its solutions: Raman spectra and quantum-chemical calculations
F. H. Tukhvatullin, B.G. Hudayberdiev, А. Jumabaev +2
MaqolaThermodynamic properties of mixturesJournal of Molecular Liquids20109 iqtibos
ABI
Intermolecular interactions in ethanol solution of OABA: Raman, FTIR, DFT, M062X, MEP, NBO, FMO, AIM, NCI, RDG analysis
А. Jumabaev, Utkirjon Holikulov, H. Hushvaktov +2
MaqolaNonlinear Optical Materials ResearchJournal of Molecular Liquids20238 iqtibos
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Definition of Molecular Structure: By Choice or by Appeal to Observation?
Richard F. W. Bader
Maqola20108 iqtibos
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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
Muhammad Naeem Ahmed, Sadia Shabbir, Bakhtawar Batool +6
Maqola20218 iqtibos
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Vibrational Energy Distribution Analysis (VEDA): Scopes and limitations
Michał H. Jamróz
Maqola20138 iqtibos
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Experimental and theoretical study of the sulfamic acid-urea deep eutectic solvent
Аleksandr S. Kazachenko, Noureddine Issaoui, Mouna Medimagh +7
Maqola20227 iqtibos
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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
Feride Akman, Аleksandr S. Kazachenko, Noureddine Issaoui
Maqola20227 iqtibos
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Manifestation of Intermolecular Interactions in Raman Spectra and ab Initio Calculations of Molecular Aggregation in Liquid Ethylene Glycol
F.N. Tukhvatullin, U. N. Tashkenbaev, А. Jumabaev +3
MaqolaThermodynamic properties of mixturesUkrainian Journal of Physics20147 iqtibos
ABI
Formation of Hydrogen Bonds and Vibrational Processes in Dimethyl Sulfoxide and Its Aqueous Solutions: Raman Spectroscopy and Ab Initio Calculations
А. Jumabaev, H. Hushvaktov, B. Khudaykulov +4
MaqolaSpectroscopy and Quantum Chemical StudiesUkrainian Journal of Physics20237 iqtibos
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Hydration of Sulfo and Methyl Groups in Dimethyl Sulfoxide Is Accompanied by the Formation of Red-Shifted Hydrogen Bonds and Improper Blue-Shifted Hydrogen Bonds: An ab Initio Quantum Chemical Study
Eva Mrázková, Pavel Hobza
Maqola20036 iqtibos
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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
J.D. Deephlin Tarika, X.D. Divya Dexlin, S. Madhankumar +2
Maqola20215 iqtibos
ABI
Molecular level interaction of solvents (water, benzene and DMSO) analysis of the 2-Bromo-6-nitrotoluene's reactive charge transfer, docking, and spectroscopic properties
P. Sangeetha, A. Prabakaran, Noureddine Issaoui +2
Maqola20234 iqtibos
ABI
Solvent effects on the structural, spectroscopic, electronic properties, NCI-RDG analysis, molecular docking and molecular dynamics studies of 1-benzyl-indole-3-carbinol
Stève–Jonathan Koyambo-Konzapa, R. Premkumar, George Amolo +1
Maqola20243 iqtibos
ABI