Research Management System دانشگاه شهید مدنی آذربایجان | Jaber Jahanbin Sardroodi

Name	Jaber Jahanbin Sardroodi
Affliation	Physical Chemistry, Department of Chemistry, Azarbaijan Shahid Madani University
Degree	Ph.D / chemistry-physical chemistry
Academic Rank	Professor
WebSite	[Personal Home Page] [Google Scholar] [Scopus] [ResearchGate] [Web Of Science]
Email	jsardroodi [at] azaruniv [dot] ac [dot] ir

	Title	Journal
1	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
2	Investigation of electronic and topological properties of S/Bi-terminated short stanene nanoribbons: A DFT study	JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS 194 (2024) 15
3	Pristine and Ti- or Al-doped B3CN4 nanosheets as efficient anodes for Mg-ion batteries: A DFT study	Journal of Energy Storage 93 (2024) 7
4	Experimental and theoretical study of the Favipiravir association in water solvent	JOURNAL OF MOLECULAR LIQUIDS 401 (2024) 14
5	Tuning structural and electronic properties of Stanene-based nanotube by strain and transverse electric field: First-principles investigation	PHYSICA B-CONDENSED MATTER 682 (2024) 8
6	Mechanism of deep eutectic solvent-mediated microalgal biomass disintegration for enhanced lutein extraction	INDUSTRIAL CROPS AND PRODUCTS 209 (2024) 117940
7	Understanding the performance of amine-based DESs for acidic gases capture from biogas	RENEWABLE ENERGY 223 (2024) 120069
8	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
9	Potential of amine-based DES for separation of CO2 and H2S from NG: Study of temperature effect	Journal of Environmental Chemical Engineering 11 (2023) 110517
10	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
11	Chemiresistive room temperature NO2 sensor based on nitrogen doped zinc oxide nanowires	SENSORS AND ACTUATORS B-CHEMICAL 394 (2023) 11
12	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
13	Assessment of Natural-based Chiral Deep Eutectic Solvents Properties for Chiral Drugs Separation: Insights from Molecular Dynamics Simulation	PHYSICAL CHEMISTRY CHEMICAL PHYSICS 25 (2023) 17547-17557
14	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
15	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
16	Li, Na and K storage capacity of a novel 2D graphitic carbon-nitride membrane, C9N4: A computational approach	CHEMICAL PHYSICS LETTERS 817 (2023) 6
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	Outstanding performance of transition-metal decorated BC3 nanotubes for high capacity CH 4 storage	APPLIED SURFACE SCIENCE 614 (2022) 11
19	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
20	The pressure effects on the Amine-Based DES performance in NG Sweetening: Insights from molecular dynamics simulation	FUEL 323 (2022) 1-12
21	Copper (II) complexes with N, S donor pyrazole‑based ligands as anticancer agents	BIOMETALS 35 (2022) 1-18
22	Oxidation of methane and ethylene over Al incorporated N-doped graphene: A comparative mechanistic DFT study	Journal of Molecular Graphics and Modelling 117 (2022) 108284
23	Electric Field Effects on the Structural and Dynamical Properties of a Glyceline Deep Eutectic Solvent	JOURNAL OF CHEMICAL AND ENGINEERING DATA 67 (2022) 2077–2087
24	A computational study of CH4 storage on Sc functionalized C48B12 heterofullerene	CHEMICAL PHYSICS LETTERS 802 (2022) 8
25	Defect stabilized Fe atom on porous BN sheet as a potential electrocatalyst for oxygen reduction reaction: A first-principles investigation	APPLIED SURFACE SCIENCE 580 (2022) 11
26	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
27	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
28	Nitrogen incorporated zinc oxide thin film for efficient ethanol detection	SENSORS AND ACTUATORS B-CHEMICAL 358 (2022) 10
29	Electrochemical reduction of NO catalyzed by boron-doped C60 fullerene: a first-principles study	RSC Advances 12 (2022) 3003-3012
30	Structure and dynamics of thymol - fatty acids based deep eutectic solvent investigated by molecular dynamics simulation	Fluid Phase Equilibria 552 (2022) 113241
31	Activation of the methane C–H bond by Al- and Ga-doped graphenes: a DFT investigation	NEW JOURNAL OF CHEMISTRY 45 (2021) 19842-19851
32	Molecular Dynamics Simulation Study of Gold Nanosheet as Drug Delivery Vehicles for Anti-HIV-1 Aptamers	COMPUTATIONAL BIOLOGY AND CHEMISTRY 95 (2021) 107595
33	Experimental study and thermodynamic modeling of phase equilibria of systems containing cyclohexane, alcohols (C4 and C5), and deep eutectic solvents	JOURNAL OF MOLECULAR LIQUIDS 340 (2021) 117196
34	A Molecular Dynamics Study Proposing the Existence of Structural Interaction Between Cancer Cell Receptor and RNA Aptamer	Journal of Inorganic and Organometallic Polymers and Materials 30 (2021) 4520-4532
35	Exploring the structural and transport properties of glyceline DES-Based boron nitride nanotube Nanofluid: The effects of nanotube diameter	JOURNAL OF MOLECULAR LIQUIDS 341 (2021) 117277
36	The Study of Structure and Interactions of Glucose-Based Natural Deep Eutectic Solvents by Molecular Dynamics Simulation	JOURNAL OF MOLECULAR LIQUIDS 334 (2021) 115956
37	Are choline chloride-based deep eutectic solvents better than methyl diethanolamine solvents for natural gas Sweetening? theoretical insights from molecular dynamics simulations	JOURNAL OF MOLECULAR LIQUIDS 338 (2021) 116716
38	Inﬂuence of curcumin and rosmarinic acid on disrupting the general properties of Alpha-Synuclein oligomer: Molecular dynamics simulation	JOURNAL OF MOLECULAR GRAPHICS & MODELLING 107 (2021) 107963
39	A mechanistic first-principles study on N2 reduction reaction catalyzed by Ni4 supported defective graphene	JOURNAL OF MOLECULAR GRAPHICS & MODELLING 105 (2021) 107890
40	NO electrochemical reduction over Si-N4 embedded graphene: A DFT investigation	APPLIED SURFACE SCIENCE 544 (2021) 148869
41	Insights into the interactions and dynamics of a DES formed by phenyl propionic acid and choline chloride	Scientific Reports 11 (2021) 1-18
42	MXene-based Nanostructures for Water Splitting Process Using the Density Functional Theory	JOURNAL OF NANOANALYSIS 8 (2021) 10
43	Molecular dynamics simulations of choline chloride and phenyl propionic acid deep eutectic solvents: Investigation of structural and dynamics properties	JOURNAL OF MOLECULAR GRAPHICS & MODELLING 106 (2021) 107908
44	Functionalized boron nitride nanosheet as a membrane for removal of Pb2+ and Cd2+ ions from aqueous solution	JOURNAL OF MOLECULAR LIQUIDS 321 (2021) 114920
45	Theoretical insights into oxygen reduction reaction catalyzed by phosphorus-doped divacancy C3N nanosheet	JOURNAL OF MOLECULAR GRAPHICS & MODELLING 100 (2020) 107647
46	A Molecular Dynamics Study of the Inhibition of Monomeric HIV‐1 Protease as An Alternative to Overcome Drug Resistance by RNA Aptamers as A Therapeutic Tool	ChemistrySelect 5 (2020) 9086-9096
47	CuN3 doped graphene as an active electrocatalyst for oxygen reduction reaction in fuel cells: A DFT study	JOURNAL OF MOLECULAR GRAPHICS & MODELLING 96 (2020) 107537
48	The Interaction of Curcumin and Rosmarinic Acid with Non‐Amyloid‐Component Domain of Alpha‐Synuclein: A Molecular Dynamics Study	ChemistrySelect 5 (2020) 3312-3320
49	Electrochemical Reduction of N2 to NH3 Using a Co‐Atom Stabilized on Defective N‐Doped Graphene: A Computational Study	ChemistrySelect 4 (2019) 12216-12226
50	The Boron Nitride Nanotube, an Ideal Host Structure for Efficient Immobilization and Delivery of RNA Aptamer: Classical Molecular Dynamics Simulation	Journal of Inorganic and Organometallic Polymers and Materials - (2019) 1-12
51	In silico studies of the interaction of the colon cancer receptor and RNA aptamer adsorbed on (1 0 1) facet of TiO2 nanoparticle investigated by molecular dynamics simulation	ADSORPTION-JOURNAL OF THE INTERNATIONAL ADSORPTION SOCIETY 1 (2019) 1
52	Adsorption of CO and NO molecules on Al, P and Si embedded MoS2 nanosheets investigated by DFT calculations	ADSORPTION-JOURNAL OF THE INTERNATIONAL ADSORPTION SOCIETY 25 (2019) 1001-1017
53	Investigation of TiO2 anatase (1 0 1), (1 0 0) and (1 1 0) facets as immobilizer for a potential anticancer RNA aptamer: a classical molecular dynamics simulation	MOLECULAR SIMULATION 1 (2019) 1
54	Adsorption of O3, SO2 and SO3 gas molecules on MoS2 monolayers: A computational investigation	APPLIED SURFACE SCIENCE 459 (2019) 781-791
55	Molecular Dynamics Investigation of the Interactions Between RNA Aptamer and Graphene-Monoxide/Boron-Nitride Surfaces: Applications to Novel Drug Delivery Systems	Journal of Inorganic and Organometallic Polymers and Materials 1 (2019) 1
56	A van der WAALS CORRECTED DFT STUDY OF CHEMICAL SENSING OF SULFUR DIOXIDE MOLECULE BY NITROGEN-DOPED Au DECORATED TiO 2 NANOPARTICLES	SURFACE REVIEW AND LETTERS 26 (2019) 1950003 (1-13)
57	Electronic structure tuning of stanene monolayers from DFT calculations: Effects of substitutional elemental doping	APPLIED SURFACE SCIENCE 456 (2018) 290-301
58	Structural and electronic properties of group-IV tin nanotubes and their effects on the adsorption of SO2 molecules: Insights from DFT computations	Journal of Applied Physics 124 (2018) 165302
59	Application of TiO2-supported Au for ozone molecule removal from environment: a van der Waals-corrected DFT study	International Journal of Environmental Science and Technology 1 (2018) 1-14
60	Structural and electronic properties of nitrogen-doped TiO2 nanocrystals and their effects on the adsorption of CH2O and SO2 molecules investigated by DFT	Journal of the Iranian Chemical Society 15 (2018) 1431-1448
61	Exploration of sensing of nitrogen dioxide and ozone molecules using novel TiO2/Stanene heterostructures employing DFT calculations	APPLIED SURFACE SCIENCE 441 (2018) 368-381
62	Interaction of sulfur trioxide molecules with armchair and zigzag stanene-based nanotubes: electronic properties exploration by DFT calculations	ADSORPTION-JOURNAL OF THE INTERNATIONAL ADSORPTION SOCIETY 1 (2018) 1-16
63	The adsorption of sulfur trioxide and ozone molecules on stanene nanosheets investigated by DFT: Applications to gas sensor devices	PHYSICA E-LOW-DIMENSIONAL SYSTEMS & NANOSTRUCTURES 1 (2018) 1
64	Investigation of the adsorption of ozone molecules on TiO2/WSe2 nanocomposites by DFT computations: Applications to gas sensor devices	APPLIED SURFACE SCIENCE 436 (2018) 27-41
65	Theoretical study of the structural and electronic properties of novel stanene-based buckled nanotubes and their adsorption behaviors	APPLIED SURFACE SCIENCE 435 (2018) 733-742
66	An Innovative Method for the Removal of Toxic SOx Molecules from Environment by TiO2/Stanene Nanocomposites: A First-Principles Study	Journal of Inorganic and Organometallic Polymers and Materials 1 (2018) 1-13
67	TiO 2 /GRAPHENE OXIDE HETEROSTRUCTURES FOR GAS-SENSING: INTERACTION OF NITROGEN DIOXIDE WITH THE PRISTINE AND NITROGEN MODIFIED NANOSTRUCTURES INVESTIGATED BY DFT	SURFACE REVIEW AND LETTERS 1850170 (2018) 15
68	Density functional theory investigation of the interactions between the buckled stanene nanosheet and XO2 gases (X = N, S, C)	Computational and Theoretical Chemistry 1125 (2018) 15-28
69	A highly sensitive chemical gas detecting device based on N-doped ZnO as a modified nanostructure media: A DFT+NBO analysis	SURFACE SCIENCE 668 (2018) 150-163
70	A highly specific heterostructure composed of N-doped TiO2 anatase nanoparticle and double layer Au for detection of thiophene molecule: A DFT study	INDIAN JOURNAL OF CHEMISTRY SECTION A-INORGANIC BIO-INORGANIC PHYSICAL THEORETICAL & ANALYTICAL CHEMISTRY 57A (2018) 34-43
71	Adsorption of toxic SOx molecules on heterostructured TiO2/ZnO nanocomposites for gas sensing applications: a DFT study	ADSORPTION-JOURNAL OF THE INTERNATIONAL ADSORPTION SOCIETY 24 (2018) 29-41
72	ADSORPTION OF THIOPHENE ON N-DOPED TiO2/MoS2NANOCOMPOSITES INVESTIGATED BY VAN DER WAALS CORRECTED DENSITY FUNCTIONAL THEORY	SURFACE REVIEW AND LETTERS 25 (2018) 1850038(12 pages)
73	Computational studies on the interaction of vitamin C (ascorbic acid) with nitrogen modified TiO2 anatase nanoparticles	JOURNAL OF NANOANALYSIS 5 (2017) 36-48
74	Electronic Behavior of Doped Graphene Nanoribbon Device: NEGF+DFT	JOURNAL OF NANOANALYSIS 4 (2017) 272-279
75	Molecular design of O3 and NO2 sensor devices based on a novel heterostructured N-doped TiO2/ZnO nanocomposite: a van der Waals corrected DFT study	JOURNAL OF NANOSTRUCTURE IN CHEMISTRY 7 (2017) 345-358
76	Adsorption and dissociation of SO3 on N-doped TiO2 supported Au overlayers investigated by van der Waals corrected DFT	SURFACE SCIENCE 663 (2017) 35-46
77	Structural and electronic properties of CO molecule adsorbed on the TiO2 supported Au overlayers: Insights from density functional theory computations	International Journal of Nano Dimension 8 (2017) 329-340
78	Density functional theory (DFT) study of O3 molecules adsorbed on nitrogen-doped TiO2/MoS2 nanocomposites: applications to gas sensor devices	Journal of the Iranian Chemical Society 0 (2017) 1-12
79	An innovative gas sensor system designed from a sensitive nanostructured ZnO for the selective detection of SOx molecules: a density functional theory study	NEW JOURNAL OF CHEMISTRY 0 (2017) 1-12
80	Adsorption and dissociation of H2S on nitrogen-doped TiO2 anatase nanoparticles: Insights from DFT computations	Surfaces and Interfaces 8 (2017) 15-27
81	A novel strategy for SO x removal by N-doped TiO 2 /WSe 2 nanocomposite as a highly efficient molecule sensor investigated by van der Waals corrected DFT	Computational and Theoretical Chemistry 1114 (2017) 8-19
82	Highly Sensitive Detection of H2S Molecules Using a TiO2-Supported Au Overlayer Based Nanosensors: A Van Der Waals Corrected DFT Study	JOURNAL OF NANOANALYSIS 4 (2017) 169-180
83	The diode characteristics and rectification effect of three nanodevice containing graphene and oxidized graphene nanoribbons: A density functional theory + non-equilibrium Green’s function study	Computational Materials Science 137 (2017) 125-133
84	A novel nitrogen dioxide gas sensor based on TiO2-supported Au nanoparticles: A van der Waals corrected DFT study	JOURNAL OF NANOSTRUCTURE IN CHEMISTRY 1 (2017) 1-12
85	Adsorption Behaviors of Curcumin on N-doped TiO 2 Anatase Nanoparticles: Density Functional Theory Calculations	JOURNAL OF NANOANALYSIS 4 (2017) 85-98
86	Van der Waals corrected DFT study on the adsorption behaviors of TiO 2 anatase nanoparticles as potential molecule sensor for thiophene detection	Journal of Water and Environmental Nanotechnology 2 (2017) 52-65
87	Theoretical investigation of the adsorption behaviors of CO and CO2 molecules on the nitrogen-doped TiO2 anatase nanoparticles: Insights from DFT computations	JOURNAL OF THEORETICAL AND COMPUTATIONAL CHEMISTRY 16 (2017) 1750003 (1-19)
88	Adsorption of H 2 S molecule on TiO 2 /Au nanocomposites: A density functional theory study	Nanochemistry Research 2 (2017) 1-7
89	Adsorption and immobilisation of human insulin on graphene monoxide, silicon carbide and boron nitride nanosheets investigated by molecular dynamics simulation	MOLECULAR SIMULATION 1270452 (2017) 1-14
90	Prediction of a highly sensitive molecule sensor for SOx detection based on TiO2/MoS2 nanocomposites: A DFT study	Journal of sulphur chemistry 1 (2017) 0
91	A theoretical study on the adsorption behaviors of Ammonia molecule on N-doped TiO2 anatase nanoparticles: Applications to gas sensor devices	International Journal of Nano Dimension 7 (2016) 349-359
92	Chemisorption of CH2O on N-doped TiO2anatase nanoparticle as modified nanostructure media: A DFT study	SURFACE SCIENCE 654 (2016) 20-32
93	Modified N-doped TiO2 anatase nanoparticle as an ideal O3 gas sensor: insights from density functional theory calculations	Computational and Theoretical Chemistry 1095 (2016) 15-28
94	The interaction of acrolein with pristine and N-doped TiO2 anatase nanoparticles: A DFT study	ACTA CHIMICA SLOVENICA 63 (2016) 1-8
95	Theoretical study of the adsorption of NOx on TiO2/MoS2 nanocomposites: a comparison between undoped and N-doped nanocomposites	JOURNAL OF NANOSTRUCTURE IN CHEMISTRY 6 (2016) 309-327
96	Molecular adsorption study of nicotine on the nitrogen doped TiO2 anatase nanoparticles: Insights from van der Waals corrected DFT computations	Indian Journal of Chemistry - Section A Inorganic, Physical, Theoretical and Analytical Chemistry 55A (2016) 1182-1191
97	N-doped TiO2 anatase nanoparticle as a highly sensitive gas sensor for NO2 detection: Insights from DFT computations	Environmental Science-Nano 3 (2016) 1153-1164
98	A computational study of the electronic structure and the chemical activity of curcumin and some novel curcuminoids by density functional theory	Journal of the Iranian Chemical Society 0 (2016) 1-8
99	TiO 2 /Gold nanocomposite as an extremely sensitive molecule sensor for NO 2 detection: A DFT study	Journal of Water and Environmental Nanotechnology 1 (2016) 55-62
100	Engineering of the electronic structure of graphene monoxide by out of plane and in-plane strains investigated by DFT	Computational and Theoretical Chemistry 1090 (2016) 34-40
101	The adsorption of sulfur dioxide on TiO2 anatase nanoparticles: A density functional theory study	CANADIAN JOURNAL OF CHEMISTRY 94 (2016) 78-87
102	A Computational Study of Quantum Transport Properties of Hydrogen Passivated Graphene Monoxide: NDR and Rectification	CANADIAN JOURNAL OF PHYSICS 94 (2015) 343-347
103	Solvation free energy and solubility of acetaminophen and ibuprofen in supercritical carbon dioxide: Impact of the solvent model	JOURNAL OF SUPERCRITICAL FLUIDS 109 (2015) 166-176
104	Improving the adsorption of sulfur trioxide on TiO2anatase nanoparticles by N-doping: A DFT study	JOURNAL OF THEORETICAL AND COMPUTATIONAL CHEMISTRY 14 (2015) 1550025 (1-25)
105	Molecular Interactions in the Systems Composed of Curcumin, Water and Single-Walled Carbon Nanotube: A Molecular Dynamics Simulation Study	Journal of Computational and Theoretical Nanoscience 12 (2015) 1-7
106	The Quantum Transport of Pyrene and its Silicon-Doped Variant: A DFT-NEGF Approach	Journal of Computational Electronics 14 (2015) 619-626
107	Density functional theory study of the adsorption of NO2 molecule on Nitrogen-doped TiO2 anatase nanoparticles	International Journal of Nano Dimension 6 (2015) 11-17
108	Theoretical computation of the quantum transport of zigzag mono-layer Graphenes with various z-direction widths	International Journal of Nano Dimension 6 (2015) 105-109
109	Molecular Dynamics Simulation of Nanoporous Graphene as Membrane for Ion Separation Under Induced Electric Field	Journal of Computational and Theoretical Nanoscience 12 (2015) 1-7
110	A First Principles Study of Interaction of Water with Boron–Nitrogen Doped Adamantane Nano Block	Journal of Computational and Theoretical Nanoscience 12 (2015) 1-6
111	Ion and Water Transport Through (7,7) and (8,8) Carbon and Boron Nitride Nanotubes of Different Electric Fields: A Molecular Dynamics Simulation Study	Journal of Computational and Theoretical Nanoscience (2014) 2611-2617
112	Study of Thermodynamic Properties of Solution of Ampicillin Sodium in Methanol at T= 298.15 K	Acta Chim Slov Issn: 1318-0207 (2014) 7
113	Measuring and modeling of osmotic coefficients for LiNO3þ2-naphtholþethanol at298.15K	CALPHAD-COMPUTER COUPLING OF PHASE DIAGRAMS AND THERMOCHEMISTRY 47 (2014) 161-167
114	Molecular dynamics simulation of ion separation and water transport through boron nitride nanotubes	Desalination and Water Treatment 5 (2014) 1-9
115	The permeation of potassium and chloride ions through nanotubes: a molecular simulation study	Monatsh Chem Issn: 0026-9247 (2014) -
116	COMPARATIVE INVESTIGATION OF THE EFFECT OF TYPE OF DENSITY FUNCTIONAL IN THE DETERMINATION OF GEOMETRICAL PARAMETERS IN A Cu COMPLEX	JOURNAL OF THEORETICAL AND COMPUTATIONAL CHEMISTRY 12 (2013) 1350066
117	The preferential permeation of ions across carbon and boron nitride nanotubes	Chemical Physics (2012) 105-112
118	Isopiestic determination of the osmotic cofficient and vapor of N-R-4-(NN-dimethylamino) pyridinium tetrafluoroborate in the ethanol solution	JOURNAL OF CHEMICAL THERMODYNAMICS (2012) 74-70
119	Osmotic and Activity Coefficients in the Binary Solution of 1- Buty1-3- methylimidazolium Choride and Bromide in Methano1 or Ethanol at T= 298.15 K from Isopiestic Measurements"The Journal of chemical Thermodynamic'43 (2011) 1886-1892 .	JOURNAL OF CHEMICAL THERMODYNAMICS (2011) 1892-1886