Research Management System دانشگاه شهید مدنی آذربایجان | سمانه باراني پور

Name	سمانه بارانی پور
Affliation	—
Degree	Ph.D / Physical chemistry
Academic Rank	-
WebSite	—
Email	samaneh [dot] barani90 [at] gmail [dot] com

	Title	Journal
1	DFT study of frontier orbitals and NLO properties of a phenanthroline and nitrophenol complex	Scientific Reports 2026 (2026) 29
2	Quantum theory calculations (DFT method) of hydrogen-bond charge transfer complex derived from p-phenylenediamine and picric acid to understand the molecular structure from various thermodynamic, electronic, and spectroscopic aspects	JOURNAL OF MOLECULAR MODELING 32 (2026) 19
3	Understanding the aqueous behavior of decanoic acid-based deep eutectic solvents via COSMO-RS and molecular simulations	Computational and Theoretical Chemistry 1256 (2025) 12
4	Molecular insights into drug–deep eutectic solvent systems for flavone extraction using MD and COSMO-RS	Results in engineering 28 (2025) 19
5	A computational approach (MD simulation and COSMO-RS) for evaluating the extraction capability of hydrophobic deep eutectic solvent based on thymol and caprylic acid in aqueous solutions of a new class of synthetic insecticides	CHEMICAL ENGINEERING SCIENCE 321 (2025) 19
6	Improving the Lipophilicity of Piroxicam by Silyl Groups and its confirmation by RP-HPLC and computational chemistry	MAIN GROUP CHEMISTRY 0 (2025) 14
7	Potential use of deep eutectic solvents based on sugar as green separation media for the acidic gases capture process from the gas mixtures: molecular dynamics simulation and COSMO‑RS insights	JOURNAL OF MOLECULAR MODELING 31 (2025) 19
8	The Effect of an External Electric Field (EEF) on Deep Eutectic Solvent Based on Monoterpenes (V Type DESs) With Molecular Dynamics Simulation Approach	Engineering Reports 7 (2025) 16
9	Finite particle size effects on dynamic and structural properties of deep eutectic solvents based on caprylic acid: From a perspective of molecular dynamics simulation	Results in engineering 26 (2025) 12
10	A computational perspective on the changes made in the structural, optical, and electronic properties of melamine and picric acid/quinol with the formation of charge transfer complexes	STRUCTURAL CHEMISTRY - (2025) 19
11	Exploring the efficiency of caprylic acid and quaternary ammonium salt-based deep eutectic solvents for separation of CO2 and H2S from gas mixtures using molecular dynamics simulations and COSMO-RS	Chemical Engineering Journal Advances 20 (2024) 100646
12	A comparative study of deep eutectic solvents based on fatty acids and the effect of water on their intermolecular interactions	Scientific Reports 14 (2024) 18
13	Differences in the Effect of Water on Deep Eutectic Solvents Based on Choline Chloride/Lauric Acid and Choline Chloride/Myristic Acid: Molecular Dynamics Simulations at Three DifferentTemperatures	ChemistrySelect 8 (2023) 17
14	Effect of water addition on caprylic acid: Quaternary ammonium salts (QAS) deep eutectic solvents: Characterization of their structural and dynamical properties	Journal of Molecular Graphics and Modelling 125 (2023) 54
15	Investigation the effect of water addition on intermolecular interactions of fatty acids‑based deep eutectic solvents by molecular dynamics simulations	Scientific Reports 13 (2023) 18
16	Investigation of Menthol and Caprylic acid based Deep Eutectic Solvent from the Point of View of Molecular Dynamics Simulation and COSMO-RS	Communications in Catalysis 2 (2023) 35-46
17	Molecular Insight into Dynamic and Structural Properties of the Deep Eutectic Solvent Based on Choline Chloride and Stearic Acid: A Molecular Dynamics Study	Communications in Catalysis 2 (2023) 47-58
18	Using Molecular Dynamics Simulations to Understand the Effect of Fatty Acids Chain Length on Structural and Dynamic Properties of Deep Eutectic Solvents Based on Choline Chloride and Fatty Acids	ChemistrySelect 02591 (2022) 14
19	Structural and dynamic properties of eutectic mixtures based on menthol and fatty acids derived from coconut oil: a MD simulation study	Scientific Reports 12 (2022) 15
20	Structure and dynamics of hydrophobic deep eutectic solvents composed from terpene-fatty acids investigated by molecular dynamics simulation	Journal of Molecular Graphics and Modelling 114 (2022) 14
21	Structure and dynamics of thymol - fatty acids based deep eutectic solvent investigated by molecular dynamics simulation	Fluid Phase Equilibria 552 (2022) 113241
22	The Study of Structure and Interactions of Glucose-Based Natural Deep Eutectic Solvents by Molecular Dynamics Simulation	JOURNAL OF MOLECULAR LIQUIDS 334 (2021) 115956

سمانه بارانی پور