July 09, Chairman II. Prof. Daryono Hadi Tjahjono Chairman I

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1 July 09, Registration of Participants Opening Ceremony Place: Conference Room Break Chairman I Prof. Dr. Fatma Kandemirli Chairman II Prof. Daryono Hadi Tjahjono Chairman I Prof. Daryono Hadi Tjahjono Chairman II Prof. Dr. Fatma Kandemirli Plenary Lecturer Prof. Dr. Majid Monajjemi 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 Lunch Plenary Lecturer Prof. Dr. Toshihiko Kobayashi (The University of Tokyo) Global Trends of Pharmaceutical Industry and Drug Discovery Chairman I Prof. Dr. Majid Prof. Daryono Hadi Tjahjono Monajjemi (Bandung Institute of Technology) CHARGE DISTRIBUTION IN MN-PORPHYRINS: EFFECT TO BIOLOGICAL ACTIVITY Chairman II Prof. Philippe A. Bopp Prof. Dr. Osman (Universite de Bordeaux) Serindağ Molecular Simulations as a Unifying Tool in Physics and Chemistry Prof. Khairurrijal Khairurrijal (Bandung Institute of Technology) A Computational Study of Electron Direct Tunneling Current in TiNx-HfSiOxN SiO 2 -Si(100) High-K MOS Capacitors

2 Break Poster Section I Place: Conference Room 1 Chairman: Prof. Dr. İsmail Yalçın Prof. Dr. Esin Akı (Ankara University) Structure Based Drug Design Methods Jutti Levita (Universitas Padjadjaran) A Molecular Modeling Study of PPAR- γ modulators Ali Saifolah Zade Calculation healing time in self-healing material Place: Conference Room 2 Chairman: Assoc. Prof. Dr. Taner Arslan Prof. Dr. Zoran Markovic (State University of Novi Pazar) Investigation of the Hat and Set-Pt Antioxidative Mechanisms of Quercetin Assoc. Prof. Dr. Jørgen Houe Pedersen (Aalborg University) A Computational Chemistry Study of Atrazine Volkan Türkmen (Gaziantep University) Computer Design & Theoretical Investigation of Flavonoids Derivatives as Anticancer Drugs Place: Conference Room 3 Chairman: Assoc. Prof. Dr. Mustafa Böyükata Assist. Prof. Dr. İsmail Hakkı Sarpün (Afyon Kocatepe University) Computational Methods in Nuclear Physics Assoc. Prof. Dr. Nina Tuncel (Akdeniz University) The Computational Methods in Medical Physics Ali Bakhtyari (Persian Gulf University) Prediction of Nitrogen/Methane Adsorption Selectivity on Commercial Adsorbents Hamed Chegini 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 Mudasir Mudasir (Gadjah Mada University) AB Initio Calculations on Yttrium Sesquioxide (Y 2 O 3 ) Engin Ateşer (Aksaray University) Design of New Insecticides of Organophosphate Derivatives AB Initio Study of Palladium Carbide (PdC) Compound Based on QSAR Analytical Model Mehmet Bulut (Gaziantep University) Dinner Free Vibration of Composite Plates with Cut-outs

3 July 10, 2012 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 Chairman I Prof. Khairurrijal Khairurrijal Plenary Lecturer Prof. Dr. İsmail Yalçın (Ankara University) Computational Methods in Rational Drug Design Chairman II Prof. Philippe A. Bopp 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 Dr. Yee Siew Choong (University Sains Malaysia) Rational Drug Design of Peroxisome Proliferator-Activated Receptors-γ Activators Toward the Treatment of Type II Diabetes Mellitus Muhammad Arba (Bandung Institute of Technology) In Silico Study of the Binding Mode of Cationic Porphyrin- Anthraquinone Hybrids To DNA Duplexes Muhammad Aswad (Hasanuddin University) Molecular Docking Study of Alfa Glucisidase with Quercetin Derivatives Place: Conference Room 2 Chairman: Prof. Naoki Yoshioka Rahele Hasani Nanotechnology Approach on Anticancer Properties of Consolida Sp.: the Study of NBO (Natural Bond Orbital) Hooria Seyedhosseini Ghaheh Bio-Nano Modeling of Carbon Nanotube Binding to Amino Acids Using by Computational Method Ali Reza Ilkhani Investigation on Electrical Properties of Single Walled Carbon Nanotubes in Different Solvents: Ab initio Study Place: Conference Room 3 Chairman: Asist. Prof. Dr. Alper Başaran Suha Orçun Mert (Ege University) Genetic Algorithm Based Multi-Objective Optimization for Fuel Cell Applications Asif Ali Shaikh (Mehran University) Comparision Through Finite Element Simulation of Newtonian and Non-Newtonian Fluids Past an Irregular Obstacle Elrasheed Ismail Mohommoud Zayid (Cukurova University) Computing and Estimating the Performance Measures of a Message Passing Multiprocessor Architecture by Using Artificial Neural Networks

4 Sophi Damayanti (Bandung Institute of Technology) Interaction Study of O-Desmethylquinine as a COX-2 Receptor Inhibitor Rahmana Emran Kartasasmita (Bandung Institute of Technology) Reactivity and Stability Studies of Antioxidants TBHQ, BHT and BHA Applying PM3 Computational Method Naghmeh Ezzati Nanomolecular Simulation of the Sodium and Potassium Channels Proteins and Compare It,Using Qm/Mm Methods Saharnaz Ahmadi Nano Theoretical Studies of AQUAPORIN-4 (AQP4M23) with Different Concentrations of Water Amir Poorsadeg Zadeh Yeganeh (Çukurova University) A Novel Swarm-Based Approach To Color Quantization Ayşe Anapalı (Mugla University) Numerical Approach for Solving Fractional Bagley-Torvik Equations Fatmawati Adam (Pahang University of Malaysia) Roya Tati Mahboubeh Taherkhani 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 Nano Molecular Extraction of Medicinal Plants; Such as Eryngium Caeruleum Investigation of QM\MM Methods Nanotechnology Approach on Anticancer Properties of Artemisinin Mustafa Böyükata (Bozok University) Effect of Single Metal Doping on Size Dependent Structural And Energetic Changes of Boron Clusters: DFT Study Lunch Place : Conference Room 1 Chairman: Prof. Dr. Osman Serindağ Murat Alper Başaran (Akdeniz University) Comparision Study of Classic QSAR and Fuzzy QSAR Place : Conference Room 2 Chairman: Prof. Hermawan K. Dipoyono Masoomeh Fadaean (İslamic Azad University) Investigated of gragh theory on carbon nanotubes by DFT Place : Conference Room 3 Chairman: Prof. Dr. Murat Alp Amir Poorsadeg Zadeh Yeganeh (Çukurova University) Two Dimensional Shape Allocations with Artificial Bee Colony Morteza Vahedpour (University of Zanjan) Computational Study on the Mechanism of the Gas Phase CO and HO2 Reaction Hajar Fathalizadeh Kinetic and thermodynamic study of translation property on chemical drugs using by different compounds calix[4]arene Mohammad Mousavi Hamideh Yamola (İslamic Azad University) DFT Studies of Interaction between Main Group Metals and B9N9 Nanocone using by Electron Paramagnetic Resonance (EPR) Maryam Seyed Hosseini (İslamic Azad University) 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) Özgül İlhan (Mugla University) On Morgan-Voyce Polynomials Approximation for Linear Neutral Delay Differential Equations Burcu Gürbüz (Mugla University) A Numerical Approach for Solving Lane-Emden Type Differantial-Difference Equations Şuayip Yüzbaşı (Mugla University)

5 Investigated of Microtubule Inhibitors Vinblastine and Vincristine by DFT, Ab Initio and Møller Plesset Theory Jamshid Najafpour Alkali Metal Cations/Crown Ethers (12c4 and 15c5) Complexes: Charge Density Analysis Zohreh Jamali Computational Study of Inhibitor of BACE1 by AB initio and Density Functional Theory Jamshid Najafpour Atomic Origin of the Partial Molar Volume in Binary Mixtures I. Carbon Disulfide-Acetone and Methanol-Ethanol Elham Pournamdari Ab Initio Study of Thermodynamic Properties, IR Spectra and NBO Analysis Of Cu 4 O 3 H 2 Nanosemıconductor Theoretical Investigation of Carbon Nanotube Binding to DNA and its future prospects Reza Rasoolzadeh Comparison Free Energy Binding Sites Neuraminidase in Different Dielectrics &Tempreatures, Using Molecular Dynamic and Monte Carlo for Nano Drug Design Leila Kharghanian Ab initio Study of Carbon Nanotube Amino Functionaliezed Acid as a Drug Delivery System Elham Rastkhah Monte Carlo Simulation Investigation on Nanotube Carbon properties of membranes: by the Monte Carlo Method Mahsa Zawari Langevin Dynamic Simulation study on Nanotube Carbon properties of membranes, by QM/MM Method A Shifted Legendre Approach with Residual Error Estimation for Delay Linear Fredholm Integro-Differential Equations Urwatul Wutsqa Dhoriva (Yogyakarta State University) Modeling Islamic Lunar Calendar Effect in Tourism Data of Prambanan Temple by Using Neural Networks and Fuzzy Models Mehmet Tarık Atay (Nigde 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 Adaptive Processing in Antenna Array Using One Single Snapshot with Mutual Coupling Hina Arshad (Institute of Space Technology) Mathematical analyses of attitude estimation techniques for nanosatellites Najam Naqvi (Northwestern Polytechnical University) Design, Mathematical Modeling and Simulation of Positioning Algorithm Break Poster Section II Place : Conference Room 1 Chairman: Prof. Dr. Zoran Markovic Prof. Hermawan K. Dipoyono (Bandung Institute of Technology) Photocatalytic Mechanism and Properties of TIO2 Anatase Doped with Nitrogen and 3D-Transition Metals: A Density Functional Theory Based Computational Study Place : Conference Room 2 Chairman: Prof. Dr. Toshihiko Kobayashi Prof. Norio Matsushima (Sapporo Medical University) 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

6 Nastaran Asghari moghadam Theoretical investigation of P53 structures and interactions Mohammed Amin (Taif University) Inhibition Performance and Adsorption Behaviour of Three Amino Acids on Cold Rolled Steel in 1.0 M HCl Chemical, Electrochemical, Morphological and Theoretical Studies Arina Rahimi Thermodynamic Study Etravirine in Variouse Dielectrics by Density Functional Theory and Ab Initio in Several Temperatures Najam Naqvi (Northwestern Polytechnical University) Mathematical Modeling and Analyses of Short Baseline GNSS Based Attitude Determination of Satellite Hina Arshad (Institute of Space Technology) Design, modeling and simulation of j2 orbit propagator for CUBESAT Dinner July 11, 2012 Place : Conference Room 1 Chairman: Prof. Dr. Eno Ebenso Plenary Lecturer Prof. Dr. Fatma Kandemirli (Nigde University) Theoretical Uv Study of Isatin Thiosemicarbazone Derivatives and Their Metal Complexes Place : Conference Room 2 Chairman: Prof. Dr. Esin Akı Dr. Supat Jiranusornkul (Chiang Mai University) Improving the Binding Affinity of a Designed Zinc Finger Protein by Molecular Dynamics Simulation Place : Conference Room 3 Chairman: Assoc. Prof. Dr. Jørgen Houe Pedersen Assoc. Prof. Dr. Özgür Alver (Anadolu University) Experimental and Theoretical Vibrational Analyses and Molecular Conformations of Nocodazole 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 Digital Simulation of the Cyclic Voltammetry Study of the of Catechols in the Presence of Dimethyl Phosphate Reza Rasoolzadeh Studies of Molecular Modeling on Drug Design of Amino Acids Involved with Influenza (H1N1) Neuraminidase Using QM/MM Methods La ode Aman (Universitas Negeri gorontalo) Molecular Docking of 2-aminothieno[2,3- D]pyrimidine Derivatives as Hsp90 Inhibitor Luís Pinto da Silva (University of Porto) TD-DFT/MM Studies of the Firefly Bioluminescence Phenomenon Dr. Cihan Parlak (Abant İzzet Baysal University) Magnetic, Electronical and Lattice Dynamical Properties of Iron-Based Superconductor CeFeAsO from First Principles

7 Mojgan Hosein Zadeh (İslamic Azad University) Invistegation of Jahn-Teller effect on(cuf6)4- cluster by QM theory Anoosh Eghdami Investigation of physicochemical properties of vinblastine as a chemotherapeutic drug Halil Arslan (Sakarya University) Investigation of the Zenith Angle Dependence of Cosmic Muons at Sea Level by Geant4 Simulation Package Seyed Mohammad Shoaei Synthesis, FT-IR Spectra and DFT Calculations on Sterically Congested 2,2- disubstituted indane-1,3-dione Derivatives Anita Salamat Computational Calculations for Finding Stable Modeles of F(Cnt) in Combination of Drugs Bashar Mudhaffar Abdullah (National University of Malaysia) Gas Chromatography Analysis of Separation Linoleic and Oleic Acids Siti Hana Abu Bakar (University Malaysia Pahang) Yasemin Çiftci (Gazi University) The Investigation of Physical Properties of LaC2 Compound: First Principles Study Taner Tanriverdi (Nigde University) The Preliminary Abundance Results of the Supergiant, HD (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 Ali Saifolah Zade Computing the optimum porosity in hollow fiber applied in self-healing polymers Break Closing Lunch Nigde Tour

8 POSTER SECTION 1 Monday, July 09, 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)-2- furyl]-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-(4- methylbenzoxy)benzyliden amino]-4,5-dihydro-1h-1,2,4-triazol-5-ones Molecule

9 18. Halil Gökce (Suleyman Demirel University) The Molecular Structure, Spectroscopic Properties and Quantum Chemical Calculations of 1-Acetyl-3-methyl-4-[3-methoxy-4-(4- methylbenzoxy) 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 Dy Isotopic Nucleus by Using Collective Excitation Modes 26. Hajar Fathalizadeh Quantum mechanical investigation of basis set effects on the NMR chemical shielding tensors data of calix[4]arene 27. Anita Salamat Study of Combination of Gleevec and SWCNTs in different ph for Future Clinical Purposes 28. Maryam Ghorbani Rad Nanoparticles silica supported antimony pentachlorid (NPs SiO2- SbCl5): a solid phase acidic catalyst for synthesis of pyrazolopyranopyrazoles 29. Nasrin Zeighami 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 PCl 5, PCl 4 Br, PCl 3 Br 2, PCl 2 Br 3, PCl 4 Br 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 Arzu Ekinci (Siirt University) Investigation of N,N Ethylenebis (salicylideneimine) 1,8 diamino octane Schiff Base Derivative with 1 H-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

10 38. Neslihan Kaya Kınaytürk (Suleyman Demirel University) Molecular Structure, Vibrational Spectra, First Order Hyper Polarizability, NBO and Homo-Lumo Analysis of 1-methyl-6-nitro- 1H-benzimidazole 39. Wahiba Kabar (Constantine University) Numerical Fluid Dynamics Modeling of Ultraviolet Water Disinfection 40. Gholam Hossein Shafiee 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 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 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

11 POSTER SECTION 2 Tuesday, July 10, 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 Nano Study of TSGA10 Protein Structure,Using Molecular Mechanics Methods 4. Mine Balcı (Suleyman Demirel University) The Auto-Ionization Process of HNO 3 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 Derivatives and Investigation of Correlations with Those Experimental Values 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

12 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 Langevin Dynamic Simulation Investigation on Nanotube Carbon properties of membranes, using by molecular mechanics Method 26. Mahsa Zawari Monte Carlo Simulation Investigation on Nanotube Carbon properties of membranes with Computational Method 27. Leila Afchangi Computational Simulation Studies on Multi-wall Nano-cell by Monte Carol Method 28. Maryam Falahati Computational Study on Alcohol Nano Sensors in Combination with Carbon Nanotube; A Monte Carlo and Ab Initio Calculations 29. Fatemeh Azarakhshi 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 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 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

13 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 Ab initio NMR Nano Comparative Stadies of Three Novels Nitro Aryl Indole Kojic acid 43. Narges Najafloo Computational Nano Study on Structure and Dynamics of Na and Ca channels proteins 44. Ahmad Alaei 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.

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