ArticleJournal of molecular modeling2024
Intermolecular interactions in water and ethanol solution of ethyl acetate: Raman, DFT, MEP, FMO, AIM, NCI-RDG, ELF, and LOL analyses.
Article in Journal of molecular modeling, 2024. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 22 papers.
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Who cites it
22 citing papers in PubMed.
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- Comparative Density Functional Theory Insights Into BChemistryOpen · 2026Article
- Integrated computational evaluation of flavonoids from Artemisia campestris L. as FLT3 inhibitors: molecular docking, dynamics, ADMET, DFT, and topological (ELF, LOL) insights.Journal of molecular modeling · 2026Article
- Synthesis, Crystal Structure, Hirshfeld Surface, RDG, ELF, LOL, DFT, and Molecular Docking Studies of a Binuclear Copper(II) Carboxylate Complex.ChemistryOpen · 2026Article
- A detailed DFT inspection on the trapping of aspirin from drinking water using BScientific reports · 2026Article
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- Simulation Study on the Adsorption Effect of Modified Black Phosphorus on Volatile Organic Compounds.Journal of molecular modeling · 2026Article
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- Exploring the catalytic potential of transition metal decorated AlFrontiers in chemistry · 2026Article
- A DFT study for volatile gas adsorption of surface modifications of carbon based fullerenes through mono doping and co doping.Scientific reports · 2025Article
- DFT and QTAIM analysis of fluorenol and fluorenone in molecular nanoelectronics.Scientific reports · 2025Article
- Local Interactions in Aqueous Ethanol Solution Revealed by the C=O Stretching Probe.Molecules (Basel, Switzerland) · 2025Article
- Benzylidene Oxazolo[3,2-a]pyrimidine derivatives as promising anti-inflammatory agents: synthesis, quantum simulations, and molecular Docking.In silico pharmacology · 2025Article
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- Solid Phase Synthesis, DFT Calculations, Molecular Docking, and Biological Studies of SymmetricalACS omega · 2024Article
- Synthesis, X-ray Crystallography, Spectroscopic Characterizations, Density Functional Theory, and Hirshfeld Surface Analyses of a Novel (Carbonato) Picket Fence Iron(III) Complex.Molecules (Basel, Switzerland) · 2024Article
- Metal-Organic Frameworks/Heterojunction Structures for Surface-Enhanced Raman Scattering with Enhanced Sensitivity and Tailorability.ACS applied materials & interfaces · 2024Article
Corrections and comments
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Authors and funding
10 authors.
Funding
No grant is acknowledged in the PubMed record.
Abstract
contextThe intermolecular interactions of ethyl acetate (EtOAc)-water (H
methodsThe geometries of the molecular complexes were optimized using the Gaussian 09W program and the B3LYP/6-311 + + G(d,p) set of functions. The potential energy distribution (PED) analysis was performed using VEDA 4.0 software. Raman spectra were drawn using the Origin 8.5 software. The Multiwfn 3.8 software was used to calculate topological parameters of electron density in molecular systems. GaussView 6.0 and Visual Molecular Dynamics (VMD) 1.9.3 tools were used to visualize all computational results.
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