Conference Room 1 10.00-11.00 Break 1 - ICCST-2

Conference Room 1 10.00-11.00 Break 1 - ICCST-2

July 09, 2012
08.00-09.00
09.00-10.00
10.00-11.00
11.00-11.30
11.30-12.00
Chairman I
Prof. Dr. Fatma
Kandemirli
Chairman II
Prof. Daryono Hadi
Tjahjono
Chairman I
Prof. Daryono Hadi
Tjahjono
Registration of Participants
Opening Ceremony
Place: Conference Room 1
Break
Plenary Lecturer
Prof. Dr. Majid Monajjemi
(Islamic Azad University)
A Novel Concept of BnNn Nano Molecular Motor Rings as a Bio Molecular Detectoer
Plenary Lecturer
Prof. Dr. Ziya Burhaneddin Güvenç
(Çankaya University)
Computational Studies on Atom/Molecule Interactions with Crystal/Cluster Surfaces
Chairman II
Prof. Dr. Fatma
Kandemirli
12.00-13.00
13.00-13.30
13.30-13.50
13.50-14.10
14.10-14.30
Lunch
Chairman I
Prof. Dr. Majid
Monajjemi
Chairman II
Prof. Dr. Osman
Serindağ
Plenary Lecturer
Prof. Dr. Toshihiko Kobayashi
(The University of Tokyo)
Global Trends of Pharmaceutical Industry and Drug Discovery
Invited Lecturer
Prof. Daryono Hadi Tjahjono
(Bandung Institute of Technology)
CHARGE DISTRIBUTION IN MN-PORPHYRINS: EFFECT TO BIOLOGICAL ACTIVITY
Invited Lecturer
Prof. Philippe A. Bopp
(Universite de Bordeaux)
Molecular Simulations as a Unifying Tool in Physics and Chemistry
Invited Lecturer
Prof. Khairurrijal Khairurrijal
(Bandung Institute of Technology)
A Computational Study of Electron Direct Tunneling Current in TiNx-HfSiOxN SiO2-Si(100) High-K MOS Capacitors
Break
14.30-15.30
Poster Section I
15.30-15.50
15.50-16.10
Place: Conference Room 1
Chairman: Prof. Dr. İsmail Yalçın
Place: Conference Room 2
Chairman: Assoc. Prof. Dr. Taner Arslan
Place: Conference Room 3
Chairman: Assoc. Prof. Dr. Mustafa Böyükata
Invited Lecturer
Prof. Dr. Esin Akı
(Ankara University)
Invited Lecturer
Prof. Dr. Zoran Markovic
(State University of Novi Pazar)
Invited Lecturer
Assist. Prof. Dr. İsmail Hakkı Sarpün
(Afyon Kocatepe University)
Structure Based Drug Design Methods
Investigation of the Hat and Set-Pt Antioxidative Mechanisms of
Quercetin
Invited Lecturer
Assoc. Prof. Dr. Jørgen Houe Pedersen
(Aalborg University)
Computational Methods in Nuclear Physics
A Computational Chemistry Study of Atrazine
Volkan Türkmen
(Gaziantep University)
The Computational Methods in Medical Physics
Ali Bakhtyari
(Persian Gulf University)
Calculation healing time in self-healing material
Computer Design & Theoretical Investigation of Flavonoids
Derivatives as Anticancer Drugs
Prediction of Nitrogen/Methane Adsorption Selectivity on
Commercial Adsorbents
Hamed Chegini
(Islamic Azad University)
Nevin Uras Aytemiz
(Suleyman Demirel University)
Hacı Özışık
(Aksaray University)
Nuclear Magnetic Resonance Investigation of EV6,
Etravirine, Vinblastine and vincristine by Density Functional
Theory (DFT)
Theoretical Techniques for Some of the Atmospheric Problems
AB Initio Calculations on Yttrium Sesquioxide (Y2O3)
Mudasir Mudasir
(Gadjah Mada University)
Engin Ateşer
(Aksaray University)
Design of New Insecticides of Organophosphate Derivatives
Based on QSAR Analytical Model
AB Initio Study of Palladium Carbide (PdC) Compound
Jutti Levita
(Universitas Padjadjaran)
Invited Lecturer
Assoc. Prof. Dr. Nina Tuncel
(Akdeniz University)
A Molecular Modeling Study of PPAR- γ modulators
16.10-16.25
16.25-16.40
16.40-16.55
Ali Saifolah Zade
(Islamic Azad University)
Mehmet Bulut
(Gaziantep University)
16.55-17.10
Free Vibration of Composite Plates with Cut-outs
19.00
Dinner
July 10, 2012
08.30-09.00
09.00-09.30
09.30-09.50
Chairman I
Prof. Khairurrijal Khairurrijal
Chairman II
Prof. Philippe A. Bopp
09.50-10.15
10.15-10.30
10.30-10.45
10.45-11.00
Plenary Lecturer
Prof. Dr. Eno Ebenso
(North West University)
Quantum Chemical Investigations on Quinoline Derıvatives as Effective Corrosion Inhibitors for Mild Steel in Acidıc Medium
Plenary Lecturer
Prof. Dr. İsmail Yalçın (Ankara University)
Computational Methods in Rational Drug Design
Invited Lecturer
Prof. Naoki Yoshioka (Keio University)
Computational Study of Magnetic properties of Self-Assembled Open-Shell Molecular Systems
Break
Place : Conference Room 1
Chairman: Assoc. Prof. Dr. Ercan Demirtaş
Invited Lecturer
Dr. Yee Siew Choong
(University Sains Malaysia)
Place: Conference Room 2
Chairman: Prof. Naoki Yoshioka
Rahele Hasani
(Islamic Azad University)
Place: Conference Room 3
Chairman: Asist. Prof. Dr. Alper Başaran
Suha Orçun Mert
(Ege University)
Nanotechnology Approach on Anticancer Properties of
Consolida Sp.: the Study of NBO (Natural Bond Orbital)
Genetic Algorithm Based Multi-Objective Optimization for
Fuel Cell Applications
Hooria Seyedhosseini Ghaheh
(Islamic Azad University)
Asif Ali Shaikh
(Mehran University)
In Silico Study of the Binding Mode of Cationic PorphyrinAnthraquinone Hybrids To DNA Duplexes
Bio-Nano Modeling of Carbon Nanotube Binding to Amino
Acids Using by Computational Method
Muhammad Aswad
(Hasanuddin University)
Ali Reza Ilkhani
(Islamic Azad University)
Comparision Through Finite Element Simulation of
Newtonian and Non-Newtonian Fluids Past an Irregular
Obstacle
Elrasheed Ismail Mohommoud Zayid
(Cukurova University)
Molecular Docking Study of Alfa Glucisidase with Quercetin
Derivatives
Investigation on Electrical Properties of Single Walled Carbon
Nanotubes in Different Solvents: Ab initio Study
Rational Drug Design of Peroxisome Proliferator-Activated
Receptors-γ Activators Toward the Treatment of Type II
Diabetes Mellitus
Muhammad Arba
(Bandung Institute of Technology)
Computing and Estimating the Performance Measures of a
Message Passing Multiprocessor Architecture by Using
Artificial Neural Networks
11.00-11.15
11.15-11.30
11.30-11.45
Sophi Damayanti
(Bandung Institute of Technology)
Naghmeh Ezzati
(Islamic Azad University)
Amir Poorsadeg Zadeh Yeganeh
(Çukurova University)
Interaction Study of O-Desmethylquinine as a COX-2
Receptor Inhibitor
Rahmana Emran Kartasasmita
(Bandung Institute of Technology)
Nanomolecular Simulation of the Sodium and Potassium
Channels Proteins and Compare It,Using Qm/Mm Methods
Saharnaz Ahmadi
(Islamic Azad University)
A Novel Swarm-Based Approach To Color Quantization
Reactivity and Stability Studies of Antioxidants TBHQ, BHT
and BHA Applying PM3 Computational Method
Nano Theoretical Studies of AQUAPORIN-4 (AQP4M23) with
Different Concentrations of Water
Numerical Approach for Solving Fractional Bagley-Torvik
Equations
Fatmawati Adam
(Pahang University of Malaysia)
Roya Tati
(Islamic Azad University)
Molecular Recognition of 2,6-Dihydroxybenzoic Acid
Polymorph in Ethanol, Methanol and p-Xylene Solution
Anti Cancer Nano Biotechnology of Borago Officinalis and
Ginger Properties by Molecular Mechanic Methods
Yasaman Eftekhari
(Islamic Azad University)
Nanotechnology Approach on Anticancer Properties of
Artemisinin
Mustafa Böyükata
(Bozok University)
Nano Molecular Extraction of Medicinal Plants; Such as
Eryngium Caeruleum Investigation of QM\MM Methods
Effect of Single Metal Doping on Size Dependent Structural
And Energetic Changes of Boron Clusters: DFT Study
11.45-12.00
12.00-13.00
13.00-13.15
13.15-13.30
13.30-13.45
Mahboubeh Taherkhani
(Islamic Azad University)
Lunch
Place : Conference Room 1
Chairman: Prof. Dr. Osman Serindağ
Murat Alper Başaran
(Akdeniz University)
Place : Conference Room 2
Chairman: Prof. Hermawan K. Dipoyono
Masoomeh Fadaean
(İslamic Azad University)
Place : Conference Room 3
Chairman: Prof. Dr. Murat Alp
Amir Poorsadeg Zadeh Yeganeh
(Çukurova University)
Comparision Study of Classic QSAR and Fuzzy QSAR
Investigated of gragh theory on carbon nanotubes by DFT
Two Dimensional Shape Allocations with Artificial Bee
Colony
Morteza Vahedpour
(University of Zanjan)
Hamideh Yamola
(İslamic Azad University)
Özgül İlhan
(Mugla University)
Computational Study on the Mechanism of the Gas Phase CO
and HO2 Reaction
DFT Studies of Interaction between Main Group Metals and
B9N9 Nanocone using by Electron Paramagnetic Resonance
(EPR)
Maryam Seyed Hosseini
(İslamic Azad University)
On Morgan-Voyce Polynomials Approximation for Linear
Neutral Delay Differential Equations
Computational Study of physical chemistry properties of B16
N16 nanotubs and nano tube field spliiting in B16N16-X
(X=transition metal ion)
Nima Karachi
(İslamic Azad University)
A Numerical Approach for Solving Lane-Emden Type
Differantial-Difference Equations
Hajar Fathalizadeh
(Islamic Azad University)
Kinetic and thermodynamic study of translation property on
chemical drugs using by different compounds calix[4]arene
13.45-14.00
Ayşe Anapalı
(Mugla University)
Mohammad Mousavi
(Islamic Azad University)
Burcu Gürbüz
(Mugla University)
Şuayip Yüzbaşı
(Mugla University)
14.00-14.15
14.15-14.30
14.30-14.45
14.45-15.00
Investigated of Microtubule Inhibitors Vinblastine and
Vincristine by DFT, Ab Initio and Møller–Plesset Theory
Jamshid Najafpour
(Islamic Azad University)
Theoretical Investigation of Carbon Nanotube Binding to DNA
and its future prospects
Reza Rasoolzadeh
(Islamic Azad University)
A Shifted Legendre Approach with Residual Error Estimation
for Delay Linear Fredholm Integro-Differential Equations
Urwatul Wutsqa Dhoriva
(Yogyakarta State University)
Alkali Metal Cations/Crown Ethers (12c4 and 15c5)
Complexes: Charge Density Analysis
Zohreh Jamali
(Islamic Azad University)
Comparison Free Energy Binding Sites Neuraminidase in
Different Dielectrics &Tempreatures, Using Molecular Dynamic
and Monte Carlo for Nano Drug Design
Leila Kharghanian
(Islamic Azad University)
Modeling Islamic Lunar Calendar Effect in Tourism Data of
Prambanan Temple by Using Neural Networks and Fuzzy
Models
Mehmet Tarık Atay
(Nigde University)
Computational Study of Inhibitor of BACE1 by AB initio and
Density Functional Theory
Ab initio Study of Carbon Nanotube Amino Functionaliezed
Acid as a Drug Delivery System
Jamshid Najafpour
(Islamic Azad University)
Elham Rastkhah
(Islamic Azad University)
The Semi-Analytical Solutions for Stiff Systems of Ordinary
Differential Equations by Using Variational Iteration Method
and Modified Variational Iteration Method with Comparison
To Exact and Runga-Kutta Solutions
Ali Azarbar
(Islamic Azad University)
Atomic Origin of the Partial Molar Volume in Binary
Mixtures I. Carbon Disulfide-Acetone and Methanol-Ethanol
Elham Pournamdari
(Islamic Azad University)
Monte Carlo Simulation Investigation on Nanotube Carbon
properties of membranes: by the Monte Carlo Method
Mahsa Zawari
(Islamic Azad University)
Adaptive Processing in Antenna Array Using One Single
Snapshot with Mutual Coupling
Hina Arshad
(Institute of Space Technology)
Ab Initio Study of Thermodynamic Properties, IR Spectra and
NBO Analysis Of Cu4O3H2 Nanosemıconductor
Langevin Dynamic Simulation study on Nanotube Carbon
properties of membranes, by QM/MM Method
Mathematical analyses of attitude estimation techniques for
nanosatellites
Najam Naqvi
(Northwestern Polytechnical University)
15.00-15.15
Design, Mathematical Modeling and Simulation of Positioning
Algorithm
Break
15.15-16.15
Poster Section II
16.15-16.35
Place : Conference Room 1
Chairman: Prof. Dr. Zoran Markovic
Invited Lecturer
Prof. Hermawan K. Dipoyono
(Bandung Institute of Technology)
Place : Conference Room 2
Chairman: Prof. Dr. Toshihiko Kobayashi
Invited Lecturer
Prof. Norio Matsushima
(Sapporo Medical University)
Photocatalytic Mechanism and Properties of TIO2 Anatase
Doped with Nitrogen and 3D-Transition Metals: A Density
Functional Theory Based Computational Study
Molecular Evolution of Toll-like Receptors
Place :
Conference Room 3
Chairman: Assoc. Prof. Dr. Nina Tuncel
Emrah Gök
(Mugla University)
Residual Correction of the Hermite Polynomial Solutions of
the Generalized Pantograph Equations
16.35-16.50
16.50-17.05
Nastaran Asghari moghadam
(Islamic Azad University)
Arina Rahimi
(Islamic Azad University)
Najam Naqvi
(Northwestern Polytechnical University)
Theoretical investigation of P53 structures and interactions
Thermodynamic Study Etravirine in Variouse Dielectrics by
Density Functional Theory and Ab Initio in Several
Temperatures
Mathematical Modeling and Analyses of Short Baseline
GNSS Based Attitude Determination of Satellite
Mohammed Amin
(Taif University)
Hina Arshad
(Institute of Space Technology)
Inhibition Performance and Adsorption Behaviour of Three
Amino Acids on Cold Rolled Steel in 1.0 M HCl – Chemical,
Electrochemical, Morphological and Theoretical Studies
Design, modeling and simulation of j2 orbit propagator for
CUBESAT
19.00
Dinner
July 11, 2012
Place : Conference Room 1
Chairman: Prof. Dr. Eno Ebenso
08.30-09.30
Plenary Lecturer
Prof. Dr. Fatma Kandemirli
(Nigde University)
Place : Conference Room 2
Chairman: Prof. Dr. Esin Akı
08.30-08.50
Theoretical Uv Study of Isatin
Thiosemicarbazone Derivatives and Their
Metal Complexes
09.30-09.50
09.50-10.05
Invited Lecturer
Prof. Harno Dwi Pranowo
(Universitas Gadjah Mada)
Selectivity of Crown Ether to Some Metal
Cation: Molecular Modeling Based on AB
Initio Methods
Seyed Mohammad Shoaei
(Islamic Azad University)
Digital Simulation of the Cyclic
Voltammetry Study of the of Catechols in
the Presence of Dimethyl Phosphate
Invited Lecturer
Dr. Supat Jiranusornkul
(Chiang Mai University)
08.30-08.50
Improving the Binding Affinity of a Designed Zinc
Finger Protein by Molecular Dynamics Simulation
08.50-09.05
Reza Rasoolzadeh
(Islamic Azad University)
Experimental and Theoretical Vibrational Analyses and
Molecular Conformations of Nocodazole
08.50-09.10
Studies of Molecular Modeling on Drug Design of
Amino Acids Involved with Influenza (H1N1)
Neuraminidase Using QM/MM Methods
09.05-09.20
La ode Aman
(Universitas Negeri gorontalo)
Molecular Docking of 2-aminothieno[2,3D]pyrimidine Derivatives as Hsp90 Inhibitor
Place : Conference Room 3
Chairman: Assoc. Prof. Dr. Jørgen Houe
Pedersen
Invited Lecturer
Assoc. Prof. Dr. Özgür Alver
(Anadolu University)
Invited Lecturer
Luís Pinto da Silva
(University of Porto)
TD-DFT/MM Studies of the Firefly Bioluminescence
Phenomenon
09.10-09.30
Invited Lecturer
Dr. Cihan Parlak
(Abant İzzet Baysal University)
Magnetic, Electronical and Lattice Dynamical Properties of
Iron-Based Superconductor CeFeAsO from First Principles
10.05-10.20
Mojgan Hosein Zadeh
(İslamic Azad University)
09.20-09.35
Invistegation of Jahn-Teller effect
on(Cuf6)4- cluster by QM theory
10.20-10.35
Seyed Mohammad Shoaei
(Islamic Azad University)
Synthesis, FT-IR Spectra and DFT
Calculations on Sterically Congested 2,2disubstituted indane-1,3-dione Derivatives
Anoosh Eghdami
(Islamic Azad University)
09.30-09.45
Investigation of physicochemical properties of
vinblastine as a chemotherapeutic drug
09.35-09.50
09.50-10.05
10.05-10.20
10.20-10.35
10.35-10.50
Anita Salamat
(Islamic Azad University)
Computational Calculations for Finding Stable
Modeles of F(Cnt) in Combination of Drugs
Bashar Mudhaffar Abdullah
(National University of Malaysia)
Halil Arslan
(Sakarya University)
Investigation of the Zenith Angle Dependence of Cosmic
Muons at Sea Level by Geant4 Simulation Package
09.45-10.00
10.00-10.15
Yasemin Çiftci
(Gazi University)
The Investigation of Physical Properties of LaC2 Compound:
First Principles Study
Taner Tanriverdi
(Nigde University)
Gas Chromatography Analysis of Separation
Linoleic and Oleic Acids
Siti Hana Abu Bakar
(University Malaysia Pahang)
The Preliminary Abundance Results of the Supergiant, HD
800257 (AI Ib) with UVES Spectra
Moussab Harb
(Kingdom of Saudi Arabia)
Molecular Dynamic Simulation for Patchouli Oil
extraction Processes
Mehmet Tarık Atay
(Nigde University)
Visible-Light Responsive N- and C-Doped TiO2
Photocatalysts: DFT Insights on the Chemical and Electronic
Origin of the Optical Improvement in the Visible Region
The Semi-Analytical Solutions for HIV and Fatal
Disease Models by Using Variational Iteration
Method and Modified Variational Iteration
Methods
Morteza Vahedpour
(University of Zanjan)
Gas Phase Mechanistic Study on the of Ozone and
HS Radical Reaction
10.35-11.05
Break
11.05-12.00
Closing
12.00-13.00
Lunch
13.30
Nigde Tour
10.15-10.30
10.30-10.45
Ali Saifolah Zade
(Islamic Azad University)
Computing the optimum porosity in hollow fiber applied in
self-healing polymers
POSTER SECTION 1
Monday, July 09, 2012
1. Nurettin Korozlu (ErzincanUniversity) The Structural and Optical Properties of GdPdBi Compound
2. Lutfiye Aydın (Erciyes University) Density Functional Theory(DFT) of Aminopyrimidines
3. Lutfiye Aydın (Erciyes University) Conformer Analysis of 4-methyl-n-[2-oxo-4-(4-methylphenyl)-5-(4-methylbenzoyl)pyrimidin-1(2H)-yl]benzamide
4. Şevket Arda Atılgan (Bozok University) Structural and Energetic Analysis of C8H10N2O4 Molecule and Its Water Conjuncted Complexes: a Computational Study
5. Ülkü Dilek Uysal (Anadolu University) A Semi-Empirical and DFT Study of 2,2/,3,4-Tetrahydroxy-3/-sulpho azobenzene Derivatives and Their Zirconium Complexes
6. Battal Gazi Yalçın (Sakarya University) A Study on Electronic Structure and Density of State for III-V Semiconductor Alloys
7. Svetlana Markovic (University of Kragujevac) Diradicals and Singlet Diradicals
8. S. Ebru Özdal (Gaziantep University) QSAR Studies for Treatment of Obesity of Synthesized Carbazole Derivatives as NPY Y1 Antagonists
9.
Güzide Pekcan Ertokuş (Suleyman Demirel University) Determination of the Colorants in Various Samples by Chemometric Methods Using Computational Chemistry
10. Mehmet Üstündağ (Sakarya University) A Study on the Band Structure of III-V Semiconductor Compounds by Using k.p Method
11. Şahin Ünlüer (Nigde University) Origin of the Phase Transition in Core-Surface Nanoparticles
12. Şahin Ünlüer (Nigde University) Temperature Evolution of Magnetic Properties of Nanostructured Multilayer Films
13. Özlem Mıhçıokur (Erciyes University) Conformational Analysis and Vibrational Study of N-{3-chloro-4[(3-fluorobenzyl)oxy]-phenyl{-6-[5-({[2-(methylsulfonyl)ethyl]amino {methyl)-2furyl]-4-quinazolinamine
14. Hatice Arı (Bozok University) Theoretical and Vibrational Analysis of Glycylglycylalanine as a Part of Spider Silk Protein
15. Hatice Arı (Bozok University) Conformational Stability, Theoretical and Vibrational Spectroscopic Investigation of 2-[(E)-(8-hydroxyquinolin-5-yl)-diazenyl]-4,5-dimethoxybenzoicacid
16. Talat Özpozan (Erciyes University) A Density Functional Theory(DFT) and Vibrational Study of N,N'-Ethylenebis(Pyridoxylideneiminato) with Mn(III) Complex
17. Halil Gökce (Suleyman Demirel University) The Molecular Structure, Spectroscopic Properties and Quantum Chemical Calculations of 3-methyl-4-[3-methoxy-4-(4methylbenzoxy)benzyliden amino]-4,5-dihydro-1H-1,2,4-triazol-5-ones Molecule
18. Halil Gökce (Suleyman Demirel University) The Molecular Structure, Spectroscopic Properties and Quantum Chemical Calculations of 1-Acetyl-3-methyl-4-[3-methoxy-4-(4methylbenzoxy) benzylidenamino]-4,5-Dihydro-1H-1,2,4-triazol-5-ones Molecule
19. Demet Karadeniz (Ankara University) Quantum Mechanic Studies of Some Substituted Thiophenes
20. Gökhan Şirikçi (Ankara University) Quantum Chemical Studies of Some Chromen Derivatives
21. Mehmet Ali Güzel (Nigde University) The Effects of Long Time Sintering on Vicker’s Hardness Measurements of the High Temperature Superconductors
22. Mehmet Ali Güzel (Nigde University) Comparison Effects of Magnetic Levitation
23. Gözde Selin Coruk (Ankara University) Theoretical Calculations of the Synthesis of Pyridazine-Pyrroles
24. Pervin Ünal Civcir (Ankara University) Electrophilicity Index of Substituted Furans
25. Sabahattin Akbaş (Gazi University) Symmetry Properties of Even-Even Deformed 156-164Dy Isotopic Nucleus by Using Collective Excitation Modes
26. Hajar Fathalizadeh (Islamic Azad University) Quantum mechanical investigation of basis set effects on the NMR chemical shielding tensors data of calix[4]arene
27. Anita Salamat (Islamic Azad University) Study of Combination of Gleevec and SWCNTs in different pH for Future Clinical Purposes
28. Maryam Ghorbani Rad (Islamic Azad University) Nanoparticles silica supported antimony pentachlorid (NPs SiO2pyrazolopyranopyrazoles
SbCl5): a solid phase acidic
catalyst for synthesis of
29. Nasrin Zeighami (Islamic Azad University) Molecular Mechanics Simulation study on Nanotube Carbon properties of membranes ,by MD/MM Method
30. A. Ali Gürten (Korkut Ata University) Inhibition Effect of ALS Molecule on Mild Steel in Acidic Solution: Experimental and Theoretical Study
31. Esra Sengün (Nigde University) Theoretical and Experimental Studies on Some Thiosemicarbazide Derivatives the Corrosion of Mild Steel in Hydrochloric Acid
32. Fikrican Dilek (Nigde University) Bent Rule: Theoretical Studies of PCl5, PCl4Br, PCl3Br2, PCl2Br3, PCl4Br
33. Dilan Balcı (Nigde University) Calculation of Potential Energy Curves of H (And H+) over the Pt(111) and Pt(100) Surfaces with Using Density Functional Methods: Analyzing and
Comparing of Effects of the Surface Structures and H+
34. Arzu Ekinci (Siirt University) Investigation of N,N’ – Ethylenebis (salicylideneimine) – 1,8 – diamino octane Schiff Base Derivative with 1H-NMR and Computational Studies
35. Burcu Malgaç (Nigde University) Theoretical Study on Some Bis(Amino)Phosphine Derivatives
36. Tamer Kamış (Sakarya University) Ab initio Calculation of the Electronic and Dynamical Properties of the ZrC(001)-(1×1) Surface
37. Yunus Kaya (Uludag University) Crystal Structure, Spectroscopic Investigations and DFT/TD-Dft Studies of Palladium(Ii) Complex Containing Imine Oxime and Carbonyl Oxime
38. Neslihan Kaya Kınaytürk (Suleyman Demirel University) Molecular Structure, Vibrational Spectra, First Order Hyper Polarizability, NBO and Homo-Lumo Analysis of 1-methyl-6-nitro1H-benzimidazole
39. Wahiba Kabar (Constantine University) Numerical Fluid Dynamics Modeling of Ultraviolet Water Disinfection
40. Gholam Hossein Shafiee (Islamic Azad University) Atomic Origin of the Partial Molar Volume in Binary Mixtures II. Chloroform-Acetone and Benzene-Toluene
41. Murat Saraçoğlu (Erciyes University) Etm and Ann Study for Polysubstituted 2h-Pyran-2-Ones
42. Seyed Mohammad Shoaei (Islamic Azad University) Density Functional Theory (DFT) Outlook of Biological Active Site Junction to Single Walled Carbon Nano Tube
43. Baltache Hadj (Mascara University) Ab initio Calculations of Structural, Elastic, Magnetic and Electronic Properties of Ferromagnetic CmP under Pressure
44. Arezou Ejlali (Islamic Azad University) Hermodynamic and Bioinformatics Study of Insulin uptake to Skin by Micro Calorimeter and QM/MM Methods
45. Uğur Umut Eser (Nigde Universty) Theoretical Study on Some Bis(Amino)Phosphines Derived 4-Benzyl Piperidine
46. Halil İ. A. Gökçe (Nigde University) Theoretical Study on Some Bis(Amino)Phosphines Derived 4-Methyl Piperidine
POSTER SECTION 2
Tuesday, July 10, 2012
1. Gülay Günday Konan (Sakarya University) Correlation and Relativistic Effects on the Level Structure of Negative Ions of Atoms with Half-Filled p Shell
2. Burçin Türkmenoğlu (Erciyes University) 4D-QSAR Study of Sodium Channel Blocker Activity of 3-aminopyrroles Using MCET Method
3. Reza Rasoolzadeh (Islamic Azad University) Nano Study of TSGA10 Protein Structure ,Using Molecular Mechanics Methods
4. Mine Balcı (Suleyman Demirel University) The Auto-Ionization Process of HNO3 in Water Clusters
5. Eno E. Ebenso (North West University) Theoretıcal And Experımental Studıes On Some Furfural Aldehyde Derıvatıves As Corrosıon Inhıbıtors For Mıld Steel In Acıdıc Medıum
6. Hasan Özsoy (Suleyman Demirel University) Theoretical Investigation of the Hydrogen Bonded (HNO3)...(X)m (X=H2O, CH3OH ve m=1-2) Cluster
7. Mehmet Bora Çiçek (Suleyman Demirel University) An Investigation of Semi-empirical Methods of Molecular Cluster of X…(H2O)n (n=1-2, X=DME,EO,TMO,THF)
8. Zafer Maslakçı (Suleyman Demirel University) Comparison of Classical and Nonclassical Infrared-Band Frequencies for Clathrate Hydrates of Ethers with HCN, SO2 and C2H2 as Small
Cage Guests
9. Mehmet Çadır (Erciyes University) The Reactions of Some Pyrazole-3-carboxylic acid chlorides with Various Hydrazides
10. Ercan Demirtaş (Osmangazi University) Investigation of the Substituent Effect on Electronic Structure, Band Gap, Ultraviolet (UV) Spectrum for Neutral, Monocationic and Dicationic
Form of Polyfuran Conducting Polymers
11. Ercan Demirtaş (Osmangazi University) Regression Analysis for Polyfuran Conducting Polymers; Prediction of Band Gaps
12. Taner Arslan (Osmangazi University) A Theoretical Study on Some Polyfuran Conducting Polymers
13. Halil Berber (Anadolu University) Certain Theoretical Calculations of Substituted 4-(phenyldiazenyl)benzene-1,3-diol
Experimental Values
Derivatives and Investigation of Correlations with Those
14. Zeynep Çimen (Erciyes University) Synthesis and Quantum Chemical Calculations of Some Novel 2-Oxopyrimidin-1(2H)-yl-Amides Derivatives
15. Nasarul islam Rather (University of Kashmir) Antimicrobial Activity Assessment of Certain Anilide Derivatives; a DFT Study
16. Yadigar Gülseven Sıdır (Bitlis Eren University) Determination on Tautomeric Equilibrium Constants (KT) and Acid Dissociation Constants (pKa) of Some Benzothiazolon Derivatives
17. Yadigar Gülseven Sıdır (Bitlis Eren University) QSAR Study on Biological Activity of Some 5,8-Quinolinequinones Derivatives
18. Demet Özkır (Nigde University) Quantum Chemical Aspects on the Inhibition Effect of Azure C
19. Demet Özkır (Nigde University) Theoretical Approach on the Inhibition Effect of a Newly Synthesized Schiff Base on Mild Steel in 1.0 M HCl
20. Sema Şahin (Gazi University) First Principes Studies of Elastic and Thermodynamic Properties of the Ternary Chalcopyrite Semiconductors CuAlX2 (X = S, Se, Te)
21. Yusuf Akkaya (Nigde University) Reaction Mechanism Study of Isatin Thiosemicarbazone Derivatives
22. Nathir Al-Rawashdeh (United Arab Emirates University) Dependence of Spectroscopic, Electrochemical, and Excited-State Properties of Ru(diimine)2(thioether) Complexes on Ligand
Substituents: TDDFT Computational Study
23. Beyza Sarıkavak Lişesivdin (Gazi University) Pressure-Depended Elastic, Electronic and Optical Properties of La2O3 from First Principles Calculations
24. Beyza Sarıkavak Lişesivdin (Gazi University) First Principles Study of Interaction Between Ru and Graphene Nanoribbons
25. Elham Rastkhah (Islamic Azad University) Langevin Dynamic Simulation Investigation on Nanotube Carbon properties of membranes, using by molecular mechanics Method
26. Mahsa Zawari (Islamic Azad University) Monte Carlo Simulation Investigation on Nanotube Carbon properties of membranes with Computational Method
27. Leila Afchangi (Islamic Azad University) Computational Simulation Studies on Multi-wall Nano-cell by Monte Carol Method
28. Maryam Falahati (Islamic Azad University) Computational Study on Alcohol Nano Sensors in Combination with Carbon Nanotube; A Monte Carlo and Ab Initio Calculations
29. Fatemeh Azarakhshi (Islamic Azad University) Ab Initio Study and NBO Analysis of Conformational Propertiess of 2-Substituted Nanocyclohexane-1,3-diones and Its Analogues
Containing S and Se Atoms
30. Fatemeh Azarakhshi (Islamic Azad University) Resonance Energies Effects on the Conformational Behaviors of 2,6-Disubstitued Cyclohexanone and Their Analogous Containing S and Se
Atoms. A Hybrid-DFT Study and NBO Interpretations
31. Elham Pournamdari (Islamic Azad University) Theoritical Investigation on NBO Analysis, IR Data and NMR Spectra of (GaN) 4 Nanosemiconductors
32. Çiğdem Şahin (Nigde University) Experimental and Theoretical Study of Organic Azo Dye, Maxilon Red Grl, as Corrosion Inhibitor for Mild Steel in 1.0 M HCl
33. Boutebba Souheila (Université de Jijel) Heat Transfer Modeling in Gas-Filled Lamp
34. İsa Sıdır (Bitlis Eren University) Ab initio HF and DFT Computational Studies on Heptachlor
35. İsa Sıdır (Bitlis Eren University) Structure-Activity Relationships for Novel Drug Precursor N-Substituted-6-Acylbenzothiazolon Derivatives: a Theoretical Approach
36. Salih Çınaklı (Bozok University) Synthesis, Characterization and Density Functional Theory Studies of Novel Cu(II) and Ni(II) Complexes with Quadridentate Schiff Bases
37. Servet Kurt (Bozok University) The Structure and Stability of Rebn (N=1-15) Clusters
38. Lokman Uludag (Nigde University) Inhibitive Properties and Quantum Chemical Studies of 3-methoxyphenyl-3-thiosemicarbazide on Mild Steel Corrosion in HCl
39. Eşe Akpınar Ergün (Suleyman Demirel University) The Investigation of the Martensite Phase Transformation in Fe1-xNix Alloys by Molecular Dynamics Simulation
40. Fatih Keçeci (Nigde University) Fukui Functions of Benzene Derivatives
41. Osman Serindağ (Abdullah Gül University) Theoretical Study On Some Transition Metal Complexes With Mixed Ligands
42. Fereshteh Amiri Tavasoli (Islamic Azad University) Ab initio NMR Nano Comparative Stadies of Three Novels Nitro Aryl Indole Kojic acid
43. Narges Najafloo (Islamic Azad University) Computational Nano Study on Structure and Dynamics of Na and Ca channels proteins
44. Ahmad Alaei (Islamic Azad University) Simulation and Study of Water and Ions from Neuronic Cell Membranes by AQP5 BY QM/MM
45. Mostafa Hamid, (University of Mut), Modeling the Micro Vascular Networks for Self-Healing of Composite Structure
46. Tejeshwori Salam, (North Eastern Hill University), Computational Calculation on alkyltransferase of alkylated Mutagenic DNA Bases
47. Nejla Özbey (Bozok University) DFT Study of Cage PtxBy(CO)m (x+y≤6, m≤x+y) Complexes
48. Ida Musfiroh (Universitas Padjadjaran) Study of Asiatic Acid as Anti-Inflammation: Molecular Docking Simulation and Pharmacophore Analysis
49. Ruslin (Bandung Institute of Technology) In Silico Study of a Leonurine-Arginine Derivative as a Lead Compound for Anti Cancer Agent
50. Mahboubeh Taherkhani (Islamic Azad University ) Nanotechnology Approach on Anticancer Properties of Tehranolide
51. Milad Matoor Lafteh (Persian Gulf University), Mutual Diffusion Coefficients Of Concentrated 1:1 Electrolyte From The Modified Robinson-Stokes Equation
52. Alireza Khatami (Persian Gulf University) Modeling Of Catalytic Reactor Activity Loss In The Conversion Of Methanol To Light Olefins With Detailed Kinetic By Using Percolation
Theory
1.