12th Iranian Seminar on Physical and Theoretical Chemistry, تیر ماه ۱۳۸۸

Accepted papers in 12th Iranian Seminar on Physical and Theoretical Chemistry

• A joint experimental and theoretical study of kinetic and mechanism of rearrangement of allylp-tolyl ether

• Gas phase reaction of elemental mercury with some products of ozone-water reaction: Acomputational study

• Molecular Dynamics Simulations of Liquid Condensed to Liquid Expanded Transitions in DPPC Monolayers

• Molecular dynamics simulations of NMR Lineshape Anisotropy of Guest Molecules within Inclusion Complexes

• Density, excess molar volumes, viscosities, for binary and ternary mixtures of {Cyclohexanone(1)+ N,N-dimethylacetamide(2) + N,N-diethylethanolamine(3) at 298.15, 308.15 and 318.15 K:Anexperimental and theoretical study

• Evaluated of mercury concentrations in fish and water in Anzali wetland: A thermodynamic study

• Investigating the Effective Potential Function of the Liquid Mercury on the Whole Liquid Range by Using the Internal Pressure

• Measurement and correlation of osmotic coefficients of aqueous solutions of imidazolium-based ionic liquids at different temperatures

• Solvent and temperature effects on 1H ,13C NMR Shielding Theoretical studies of Adamantane

• Theoretical Study of Interaction Between N-phenolate Betaine Dyes and Some Surfactants

• Computational study of BN nanocone

• Electronic Property of Boron Nitride and Carbon Double-Walled Hetero-Nanotubes

• Uncoupled Partial-wave scattering via separable potentials

• Estimation of Atomic and Molecular Correlation Energies from the Electron Density at the Nucleus

• Stability and Electronic Properties of Magnesium Hydride Nano Clusters

• Dynamic NMR Studies of Ethyl piperidine-1-carbodithioate and Ethyl pyrrolidine-1-carbodithioate, an Experimental and Theoretical Approach

• Calculation of Absorption and Resonance Raman Sspectra of Trans-1,3,5-hexatriene Molecule

• Fluid-fluid phase transition in hard sphere fluids confined in a nano-slit

• Surface and Bulk Properties of Square-Well Fluid

• Variational calculations for liquid 3He at finite temperature with the spin-dependent correlation

• Viscosity calculation of dense fluids using modified Enskog theory (MET) and LIR equation of state

• Calculation of Transport Properties of Nitrogen, Oxygen and a Binary Mixture of Them at High Temperatures and Low Densities Using Molecular Electronic States

• Prediction of methanol thermodynamic derivative properties with the SAFT model

• The energy effects on phase transition of nano-confined fluids

• Kinetic study of the gas phase oxidation of cyclohexane on the VPO Heterogeneous catalyst

• Liquid-phase Adsorption of Azo Dye Direct Green 99 on Free and Immobilized Dead Fungal Biomass of Aspergillus niger: equilibrium and Kinetic Study

• Liquid phase selective oxidation of alcohols over VPO catalysts supported on Mesoporous hexagonal molecular sieves (HMS)

• Preparation, characterization and catalytic oxidation activity of vanadium incorporated nano porous manganese oxide octahedral molecular sieves (OMS-2) catalysts

• Acoustical Properties of the Binary Mixtures of Tetrahydrofuran + 1-Alkanols (C3 − C8) at 303.15 K – Comparison with Theories

• A theoretical study on Kinetic, Mechanism, and Thermodynamic for Ozone reaction with disulphur Molecule in Gas Phase

• Detection of Molten Globule State in β-lactoglobulin by a Novel Palladium (II) Complex

• Determination of Isothermal Cure Kinetic parameters of Epoxy/ 1,8- Naphthalene Diamine/ Barium Carbonate Composite

• Determination of the formation constants for the complexes of Mo(VI) with Aspartic Acid in a micellar medium under different ionic strengths by using Spectrophotometry

• Evaluation the trends of the complexation of Cr(III) with acetylacetone in a micellar and alcoholic media under different ionic strengths using uv-visible spectrophotometric techniques

• Photo-Fenton Process for Decolorization of Azo Dye Acid Yellow 23 from Aqueous Solutions by Using ZnO/Clinoptilolite: Optimization and Kinetic Study

• Spectrophotometric and thermodynamic studies on the protonation and copper complexation equilibrium of hydroxynaphthol blue in aqueous solution

• Theoretical investigation of the hydrogen bonding aniline derivatives with alcohols

• Theoretical Study of the Kinetics and Mechanism of the Reactions between triphenylphosphine,dialkylacetylenedicarboxylate and N-H acid Imidazole

• LLE prediction by LSER for water + propionic acid + hydrocarbon systems

• Phase Equilibria involved in extractive distillation of vinyl acetate + ethyl acetate using 2-methyl-2, 4-pentanediol as entrainer

• Spectrophotometric Studies on the Protonation and Thorium Complexation Equilibria of Glycyl-valine using Global Analysis in Aqueous Solution

• Study of Ionic Diffusion coefficients in 1-Alkyl-3-Methylimidazolium-Based Ionic Liquids via Molecular Dynamics Simulation

• The Effect of Spraying on the Evaporation Rate

• Thermodynamics of aqueous solutions of poly(propylene glycol) + sodium phosphate salts at different temperatures

• Volumetric, ultrasonic, conductivity and vapor pressure studies of surfactant sodium n-heptyl solfonate in water and in aqueous solutions of poly(ethylene glycol) at several temperatures

• A New Perturbed Hard - Sphere Equation of State Based on Semiempirical Approach

• A Structural Study of the Amino Acid Ionic Liquids via Molecular Dynamics Simulation

• Acid Dissociation constant of tetrakis(4-sulfonatophenyl)porphinzinc (II) in mixed aqueous organic solutions of methanol

• Atomistic Simulation of the Structure of the Tetrabutylphosphonium Amino Acid Ionic Liquids

• Calculation of Pressure-Volume-Temperature Properties of Mercury Using of Heat of Vaporization

• Comparison of Modified Perturbed Hard-Sphere-Chain Equation of State with Peng-Robinson and ISM Equation of State

• Comparison of thermodynamics properties of ionic liquids with those of simple electrolytes, polymers,cationic surfactants and tetraalkylammonium salts in aqueous and non-aqueous solutions

• Densities, excess molar volumes and partial molar volumes of the binary mixtures of ethylenediamine + alkanols (C1- C4 ) at 298.15 K

• Density and Diffraction Coefficient Measurement of PVA Solution

• Dielectric study on binary mixtures of (Ester-Alcohol)

• Effect of temperature on the salting-out effect and phase separation in aqueous solutions of sodium tungstate and poly(ethylene glycol)

• Effective intermolecular potential-energy function for CF4

• Electrochemical Study of the Effect of Temperature in Surfactant- β-Cyclodextrin Complex Formation in the Presence of Polyvinylpyrrolidone (PVP)

• Excess partial molar volumes and viscosity deviations of binary mixtures of n-butylacetate +1- chloroalkanes Comparison with theory

• (Liquid-Liquid) Equilibria of (water+1, 3-butanediol+2-ethyl-1-hexanol)at different temperatures

• MD simulation of CF4: prediction of pressure data and evaluation of effective pair potential model

• Measurement and Correlation of Liquid-Liquid Equilibrium in Ternary Systems TEG + Salt + Water at Different Temperatures

• Measurement and correlation of water activity of aqueous solutions of sodium tungstate + poly(ethylene glycol) 6000 at 298.15 K

• Measurement of electrical conductivity, Osmotic Coefficients and Refractive Indices of aqueous solution of ionic liquid, 1-propyl-3-methylimidazolium methyl sulfate at T=(298.15 to 328.15)

• Molecular Dynamics Simulation of the Amino Acid Ionic Liquids with the Alanine and Glycine Anions

• physico –chemical studies of solvent-solvent in binary mixture (benzyl alcohol- alkanol) at T=298.15

• Salt effect on liquid–liquid equilibrium of water + 2-butanol + acetone system

• Solute - solvent interactions in aqueous solutions of glycine in ionic liquids, 1-alkyl–3-methylimidazolium bromide at T = 298.15 K

• Solvent Effects on Protonation of Glycine and Some Glycine Peptides in Different Aqueous Solutions of Ethanol

• Study of removal organic dye from contaminated water by electrocoagulation process

• The study of temperature effect on the refractive index of mixing (Cyclohexanone (1) +N,N-Ndimethylacetamide(2) +N,N-diethylethanolamine (3) . An experimental and theoretical study

• The study of the molecular interactions of ternary mixtures 1-butanol (1) + 2-butanol (2) + 1,2-butanediol (3) Comparison with theories

• Thermodynamic Study of Interaction of Lead(II) with Histidine

• Transport Properties of Mercury Vapor

• Chemisorption of Hydrogen on the Armchair Boron-Nitride Nanotubes:A Density Functional Study

• The role of the Au electrodes in the electronic and structure properties of a molecular wire

• DFT and X-ray studies on the nature of hydrogen bonding in 1,2-dibenzoyl-cyclopentadiene

• Force field effect on the MC prediction of vapor-liquid phase equilibria for low aliphatic alcohols

• pKa prediction of some anilines using ab initio methods

• Prediction of Properties the TUHC6[2p, q] with Graph Theory

• Prediction of the phase behavior of pure polar compounds

• Structure, vibrational assignment, and NMR spectroscopy of 2,3-bis (dichloroacetyl) cyclopentadiene

• Vibrational spectra and assignments using ab initio and density functional theory analysis on the structure of amoxicillin

• Activity coefficients and thermodynamic parameters for KCl +Sucrose +Water system at 298.15 K

• Investigation of Correlation Entropy in the Nonlinear Differential Equations Arising from Electrodissolution of Metals, as a Quantifier of Chaos for the Electrochemical Chaotic Oscillations

• Study of the Au-Co alloy electrodeposition mechanism from acid bath and the effect of Tl+ on the deposition properties

• Study On Ion Transport During the Redox process of Polypyrrole and its blend with Poly (vinylsulfonate) films using Voltammetry and EIS studies

• An Impedance Study of Electrodeposited Lead Sulfide Semiconductor

• Effect of anodizing and chromated – phosphated conversion coatings on the corrosion resistance of Polyaniline –TiO2 – epoxy coatings on Al 5000 series alloys in 3.5%NaCl

• Effect of Temperature in Inclusion Complex Formation Between Amitriptyline Hydrochloride, as an Antidepressant Drug and β –Cyclodextrin in Water/n-Alcohol mixture

• Electrochemical oxidation of saccharose at some copper-based electrodes in alkaline media

• Electrochemical synthesis of polypyrrole films on copper electrode: Evalution of corrosion protection efficiency

• Electrochemical synthesis of Polypyrrole –TiO2 nanocomposites on mild steel and Corrosion study

• Electropolymerization of polyaniline nanofibres

• Investigation of Birhythmicity in the Nonlinear Differential Equations Arising from Electrodissolution of Metals, as New Phenomenon in Electrochemical Oscillations

• Construction of a Particle Counter

• Characterization of Nanostructured ZnS Thin Films Deposited by Chemical Process on the Si Substrates

• Curvature Effect on the Structure and Electronic Properties of BN Nanoribbons

• Design of nanoscale molecular wire based on diphenylacetylene: Role of Linkage

• Fabrication, Characterization, and Measurement of Some Physicochemical Properties of Znic Oxide Nanofluids

• Preparation and Physical Properties of Nanocrystalline Tin Oxide Thin Films by Annealing of SnS Thin Films

• Synthesis and investigation of properties of Hollow CdS nanosphere

• The Effect of Curvature on the Electronic Structure of Graphene Sheets

• Antibacterial Activity of Nanofluids of Zinc Oxide Nanoparticles

• Investigation of the thermal conductivity, viscosity and mending effect of Cu, CuO and TiO2 nanoparticles in the engine base oil

• Modification in the Chemical Bath Deposition Apparatus, Growth and Characterization of Nanostructured SnS Thin Films for Photovoltaic Applications

• Morphology, Dynamic Mechanical and Thermal Studies on Nanocellulose Reinforced Epoxy Composites

• Nano Zero-valent iron in removal of Nickel and Cobalt from wastewater

• Preparation and characterization of nanocrystalline CdTe thin films by chemical bath deposition method

• Preparation of the nanocrystalline CdSe thin films by Chemical Bath Deposition method in low-temperature

• Quantification of local σ-π mixing in bent conjugated systems: application to C60 buckminsterfullerene

• Study of metal clusters using quantum mechanics methods

• Study of Micellization of CTAB Using a Novel of Surfactant Membrane Ion Selective Electrode Based on Carbon Nano Tube

• The magnetic properties of Fe3O4 nanoparticale with different Coats and hydrodynamic diameters

• Viscosity and Rheological properties of Nanofluids(TiO2/PG)

• Evaluation of Accurate Absolute Hardness: A New Approach

• Halogen Bonding: a Lump-Hole Interaction

• Interaction of Coinage Metal Clusters with Chalcogen Dihydrides

• Quantification of Kinetic Energy Pressure

• Quantum chemical analysis of ATP, GTP and related compounds in gas phase

• Study of the hydrogen bonding using quantum Monte Carlo method

• AIM analysis for the ylide rotamers from the reaction between triphenylphosphine and dialkyl acetylenedicarboxylates in the presence of 2-pyrrolecarbaldehyde

• Aromatic character studies on calicene and calicene-like containing heavier atoms via nuclear independent chemical shifts (NICS)

• Information Entropy as a New Measure of Aromaticity; Shannon Aromaticity

• Intermolecular Potential Energy Surface for CS2 –CS2

• Isodesmic reaction studies on five-memebered heterocyclic C4H4M (M = O, S, Se, Te, NH, PH, AsH and SbH): DFT calculations

• On the Underlying Assumptions of Bell Theorem A Terminology Analysis

• Quantum chemistry studies of the NH2NO–H2O2 complexes

• Racemization and singlet-triplet energy gaps in cyclic divalent seven-membered C6H6C and its heavier analogues

• Stacking interaction between uracil nuclobase and phenylalanine amino acid in the presence of anion

• Steric effect involvement on norbornadiene-quadricyclane system for maximizing the solar energy storage: DFT calculations

• Theoretical Study on Some Dipeptides in Gas Phase

• The Study of ab initio theory and PCM–UAHF model for Prediction of the pKa for Silanoic acids derivatives in aqueous solution

• 1s-2p resonance Rabi oscillation of Hydrogen atom in intense laser field

• Effect of ultrasounds on the aggregative behaviours of Methylene blue

• Investigation of Dependence of the Electronic Transition Moment for K→Π* Excitation and Kshell Ionization Spectra of O2 and CO Molecules

• Simulation of photoelectron spectra of nonlinear triatomic molecules: including mode mixing

• Structure and conformation of α-, β- and γ- cyclodextrin in solution :Theoretical approaches and experimental validation

• Study of Doubly Excited States of Helium –Excitation of 1/3S Metastable Helium Atoms

• Structure and vibrational assignment of magnesium acetylacetonate. A density functional theoretical study

• The Effect of Drift Tube Geometry on Ion Transmission

• Thermodynamic Characterization of silver nanoparticle binding to hemoglobin

• Two photon time-resolved optogalvanic signals of Neon

• A metabonomic study on samples of cutaneous leishmaniasis and correlation with the level of selenium of their blood serum

• A novel view of lomefloxacin binding to lactoferrin: Spectroscopic approaches

• Calculation of decoherence rate for atom-field interaction in induced-emission processes

• Calculation of Franck-Condon Factors for diatomic molecules using Rosen-Morse & Hua potential

• Conformational stabilities, PEP, EPR and NQR studies of the diaqua tris(ethylenediamine) copper

• DFT study of hydrogen-bonding effects on the 17O, 14N and 2H electric field gradient tensors and isotropic chemical shifts of 8-hydroxyquinolinium and the 2-carboxy-4,5-dichlorobenzoate (I) and 8-aminoquinolinium and the 2-carboxy-4,5-dichlorobenzoate (II)

• Effects of New Anti-Cancer Compound (2, 2-Bipyridin EthylglycinatoPd(II) Nitrate ) on the Structure of Blood Carrier Protein (Human Serum Albumin)

• Elimination of NO+ from the Reactant Ions in Ion Mobility Spectrometry

• Influence of the chemical structure of two cationic dyes and some anionic surfactants on the aggregative behaviors of these dyes

• Molecular structure and vibrational assignment of benzylacetoacetate

• Simulation of photoelectron spectrum of OClO molecule : including Duschinsky and anharmonicity effects

• Structure and vibrational assignment of the enol form of α-bromo-acetylacetone

• Vibrational Assignment and Density Functional Theory Efficiency in Predicting the Vibrational Frequencies of Thiophenol

• Vibrational assignment and proton tunneling in pyridine-pyridinium complex

• Adsorption of Ternary Mixtures of Methane, Carbon Dioxide and Hydrogen Sulfide from Biogas through Single-Walled Carbon Nanotubes: Temperature, Pressure and Pore Size Effects

• Coping with the anisotropy in the analytical representation of potential energy surfaces of van der Waals complexes

• Molecular Dynamics Study of Hydrogen Self Diffusion in Metal Decorated Single-Walled Carbon Nanotubes

• Molecular Dynamics Studies of the Electrical Conductivity of Imidazolium-Based Ionic Liquids

• Non-Equilibrium Molecular Dynamics simulation of diffusion in nonuniform nanochannels

• The Density Profile of Hard Sphere Fluids around a Hard Nanotube in a Nanofluid (A Density Functional Theory Study)

• Calculation of vapor-liquid interfacial surface thickness of associating fluid using density profile and SAFT-DFT approach

• Investigating the Rectilinear Law and Critical Exponent for Confined Fluids

• Molecular dynamic simulation for radial distribution function of Xenon and Argon fluids

• Molecular Dynamics simulation of Diffusion Coefficient of Gases in Polystyrene

• Molecular dynamics simulation of radial distribution function based on the intermolecular potential tables

• Nanoclusters in Tsallis Non-extensive statistical mechanics

• Solvation Structure in Trifluoroethanol/Water Solvent Mixtures

• Prediction of Excess Thermodynamic Functions and Activity Coefficients of Some Polymeric Liquid Mixtures Using a Simple Equation of State

• Study of temperature and density effect on local structure in methylamine-water mixture using molecular dynamics simulation

• Study of Triptofan cage folding using Molecular dynamics simulation

• Transport Properties of LJ (14,7) Fluid: The Integral Equations Method

• Wavelet neural network-QSPR based for density prediction of ketones over a wide range of temperature and pressure

• Wavelet neural network-GCM based for density prediction of liquefied and compressed natural gas (LNG and CNG) over a wide range of temperature and pressure

• Wavelet neural network modeling of n-alkanes using group contribution method over a wide range of temperature and pressure

• A comparative study of adsorption of pentaflourophenol onto granular, powdered and cloth activated carbon, from equilibrium and kinetics point of view

• Characterization of TiO2 nanoparticles and adsorption of salicylic acid on its surface

• Dimethyl ether synthesis via methanol over metal oxide catalysts supported on zeolite Y in a fixed bed reactor

• Experimental Study of Surface Tension of Alcohols/ n-Alkyl Acetates Binary Mixtures

• First principle study of Li adsorption on Single-Wall Boron Nitride Nanotube with Stone-Wales Defect

• Lattice Monte Carlo Simulation of Surfactant-Oil-Water System

• Liquid-phase oxidation of alcohols by manganese containing mesoporous molecular sieves (Mn-HMS) catalyst

• Physicochemical studies of the interaction of cationic Gemini surfactants with a neutral polymer in aqueous solution

• Stady of adsorption of meta-diaminoazo benzene hydrochloride (chrysoidin G) on granulated active carbon (GAC) and evalution of its thermodynamic and kinetic parameters

• Study of equilibrium and kinetics of adsorption of resorcinol from aqueous solutions onto activated carbon cloth

• The Effect of Surface Charge on protein adsorption

• Determination of the phase transition temperature of CF4 through the maximum Lyapunov exponents using molecular simulation

• Effects of Particle Size Distribution on In-vitro Release Behavior of Chitosan Nanoparticles Containing Salicylic acid as an Oral Drug Delivery System

• A novel quantitative structure-property relationship model f prediction of lower flammability limits of organic compounds: A combined data splitting-feature selection strategy

• Computer experiments and chemistry education

• Densities, Viscosities, Refractive Indexes and Excess Molar Volumes of Binary Mixtures (1, 2- Propanediol + 1- Heptanol, or 1 Hexanol) and (1, 2-Ethanediol + 2-Butanol, 2-Propanol ) at various temperatures

• Measurement on excess thermodynamic functions of binary mixtures of 1-heptanol and 3-amino1- propanol

• Prediction of aqueous solubility's of some pharmaceutical compounds using ab initio and chemometrics methods

• Quantitative structure-property relationship study of inhibitory of dihydropyridine by quantum chemical descriptors and ODC-PLS

• Quantitative structure-toxicity relationships of nitroaromatic compounds by linear and nonlinear chemometrics Methods

• Spectrophotometric and thermodynamic studies on the acidity constants of 4-(4-nitrophenylazo) resorcin in micellar media

• Spectroscopic Studies of the Interaction of Silver Nanoparticle with Calf Thymus DNA

• Density Functional Theory Study of the Effects of Diameter and Orientation on the Adsorption of Methane and Tetrafluoromethane on the Zigzag Single-Walled Carbon Nanotubes