| Yayınlar (İTÜ adresli) |
| Baris Demir, Ramin Ekhteiari Salmas, Erol Yıldırım , Ahmet Sirkecioğlu, Mine Yurtsever, Goktug Ahunbay, "Ag-Na Ion Exchange Dynamics in LTA Zeolites ", submitted to Journal of Physical Chemistry-C , submitted (2012). | |
| Baris Demir, Ramin Ekhteiari Salmas, Goktug Ahunbay, Mine Yurtsever, " Monte Carlo Simulations of HCN Adsorption in LTA Zeolites", submitted (2012). | |
| Erol Yıldırım, Mehmet A Celik, Mine Yurtsever, Turan Ozturk," Substituent effect on electronic properties of BEDT-TTF derivatives: A DFT study"", submitted to Journal of Physics and Chemistry of Solids,submitted (2012). | |
| Erol Yıldırım, Gökhan Erciyeş, Mine Yurtsever, " Multi-Scale Modeling Studies on the Electronic, Structural and Morphological Properties of Poly (ε-caprolactone) Grafted Polypyrroles ", Macromolecular Research, in press (2012). | |
| Erol Yıldırım, Mine Yurtsever, " Theoretical Study on the Morphological Properties of Pyrrole and Phenylene diblock copolymers ", Journal of Computational and Theoretical Chemistry, in press.(2012). | |
| Esra Kasapbaşı, Mine Yurtsever, " A DFT study on the optical properties and Na+ binding energies of some crown ether derivatives ", Journal of Molecular Modeling, in press.(2012). | |
| Erol Yıldırım, Mine Yurtsever, " A Comparative study on the efficiencies of polyethylene compatibilizers by using theoretical methods ", Journal of Polymer Research, 19,2, 9771-9782 (2012). | |
| Berkay Sütay, Adem Tekin, Mine Yurtsever, " Intermolecular Interactions in Nitrogen containing Aromatic Systems: Pyrazine and 1,3,5-triazine dimers " , Theor. Chem. Acc., 131 (2), 1120-1132 (2012). | |
| Erol Yıldırım, Mine Yurtsever, Ersin Yurtsever, İskender Yılgör, Emel Yılgör " Multiscale modeling of the morphology and properties of segmented silicone-urea copolymers ", Journal of Inorganic and Organometallic Polymers and Materials, 22(3), 604-616 (2012). | |
| Esra Kasapbaşı, Mine Yurtsever, " A DFT study on the structural and optical properties and cation selectivities of some metal-coumarin-crown ether complexes " , Tr. J. Chem., 36, 147-158 (2012). | |
| Cihan Özen, Mine Yurtsever and Turan Öztürk, “ A Theoretical Approach To The Formation Mechanism Of Diphenyldithieno[3,2-B;2′,3′-D]Thiophenes: A DFT Study ”, Tetrahedron, 67, 6275-6280 (2011). | |
| Erol Yıldırım, Mine Yurtsever, Burcu Kenarlı, A.Levent Demirel, " Dissipative Particle Dynamics Study on the Microphase Separation of Phenylene Oligomers with polymeric side chains", Macromolecular Theory and Simulations, 20,5,340-349 (2011). | |
| Erol Yıldırım, Duygu Aksoy, Nurcan Tüzün, Mine Yurtsever, ‘A QSPR Study on the Physical Properties of Substituted Polypyrroles and Poly(paraphenylene)s’, Designed Monomers and Polymers, 14,1,79-93 (2011). | |
| Meral Uğuz Arı, Göktuğ Ahunbay, Mine Yurtsever, Ayşe Erdem Şenatalar, ‘ Molecular Dynamics Simulation of Water Diffusion in Pure and MFI-Type Zeolites ’, J. Phys. Chem. B., 113, 8073-8079 (2009). | |
| Yingjian Xu, Mehmet Ali Celik, Amber L. Thompson, Hairong Cai, Mine Yurtsever, Barbara Odell, Jennifer C. Green, D. Michael P. Mingos, John M. Brown, ‘Tetrameric Iridium Hydride-rich Clusters formed under Hydrogenation Conditions’, Angewandte Chemie, Int. Ed., 48(3),582-585 (2009). | |
| E. Coccia, E. Bodo, F.A. Gianturco, E. Yurtsever, M. Yurtsever, E. Yıldırım, ‘Quantum Structuring of 4He Atoms Around Ionic Dopants: Energetics of Li+, Na+ And K+ From Stochastic Calculations’, WSPC Proceedings (2007). | |
| Mehmet Ali Çelik, Mine Yurtsever, Nurcan Tüzün, Füsün Şeyma Güngör, Özkan Sezer, Olcay Anaç, ‘Metal-Catalyzed Cyclization Reactions of Carbonyl Ylides: Synthesis and DFT Study of Mechanisms ’, Organometallics, 26, 2978-2985 (2007). | |
| E. Coccia, E. Bodo, F. Marinetti, F.A. Gianturco, E. Yıldırım, M. Yurtsever, E. Yurtsever, ‘ Bosonic Helium Droplets with Cationic Impurities: Onset of electrostriction and Snowball effects from Quantum Calculations ’, JCP,126(12),124319-1-8 (2007). | |
| Nihan Yonet, Niyazi Bıçak, Mine Yurtsever, Yusuf Yağcı , ‘Spectroscopic and Theoretical Investigation of Capillary Induced Keto-Enol Tautomerizm of Phenacyl Benzoylpyridinium Type Photoinitiators’, Polymer International, 56,4,525-531 (2007). | |
| F. Marinetti, E. Coccia, E. Bodo, F. A. Gianturco, E. Yurtsever, M. Yurtsever, E. Yıldırım, ‘Bosonic Helium Clusters Doped By Alkali Cations: Interaction Forces and Analysis of Their Most Stable Structures’, Theoretical Chemistry Acccounts, 118, 1, 53-65 (2007). | |
| E.Yurtsever, E.Yıldırım, M.Yurtsever, E.Bodo, F.A.Gianturco, ‘Solvation of K+ in Helium droplets’, Eur. Phys. J. D, 43, 1-3, 105-108 (2007). | |
| F. Sebastianelli, I. Baccarelli, E. Bodo, C. D. Paola, F.A. Gianturco and M.Yurtsever, ‘Microsolvation of Li+ in Bosonic Helium Clusters. I: Many-Body Effects on the Structures of the Small Aggregates’, Computational Materials Science, Vol.35, Iss.3, 261-267 (2006). | |
| E. Bodo, E. Yurtsever, M. Yurtsever, F.A. Gianturco, ‘ Ionic dimers in He droplets: Interaction potentials for Li2+ -He , Na2+ -He and K2+ -He and stability of the smaller clusters’, JCP, 124, 074320 1-13 (2006). | |
| E.Bodo, F.A..Gianturco, E.Yurtsever and M. Yurtsever, “ Neutral and ionic dopants in helium clusters: Interaction forces for the Li2(a3∑u+)-He and Li2+(X2∑u+)-He complexes ”, Mol. Phys., 103, 24, 3223-3231 (2005). rs Doped By Alkali Cations: Interaction Forces and Analysis of Their Most Stable Structures’, Theoretical Chemistry Acccounts, 118, 1, 53-65 (2007). | |
| C. Di Paola, F. Sebastianelli, E. Bodo, I. Baccarelli, F.A. Gianturco and M. Yurtsever, ‘ Microsolvation of Li+ in Small He Clusters. Li+Hen Species From Classical and Quantum Calculations ’, J. Chemical Theory & Computation, Vol.1, No.5, 1045-1054 (2005). | |
| Mine Yurtsever, Ersin Yurtsever, ‘Density Functional Theory Study of the Electrochemical Oligomerization of Thiophene: Transition States for Radical-Radical and Radical-Neutral Pathways’, Polymer, 45, 9039-9045 (2004). | |
| E. Bodo, F.A. Gianturco, F. Sebastianelli, E.Yurtsever,M.Yurtsever, ‘Rotational cooling of Li2 (1Sg+ ) molecules by ultracold collisions with a helium gas buffer ’, Correction, Theor. Chem. Acc., 113 (2), 132 (2005). | |
| E. Bodo, F.A. Gianturco, F. Sebastianelli, E.Yurtsever, M.Yurtsever, ‘Rotational cooling of Li2 (1Sg+ ) molecules by ultracold collisions with a helium gas buffer ’, Theor. Chem. Acc., 112, 4, 263 (2004). | |
| E. Bodo, F. Sebastianelli, F.A. Gianturco, E.Yurtsever, M.Yurtsever, ‘ Ab initio quantum dynamics with very weak van der Waals interactions : Structure and stability of small Li2( 1Sg+ ) – ( He )n clusters’, J.Chem.Phys., 120,19, 9160-9166 (2004). | |
| M. Yurtsever, G. Sönmez, A.S. Saraç, ‘ Time dependent Density Functional Theory Calculations for the Electronic Excitations of Pyrrole-Acrylamide Copolymers’, Synthetic Metals,135 (1-3) , 463-464 (2003). | |
| M. Yurtsever, Ersin Yurtsever, ‘ A DFT Study of Polymerization Mechanisms of Indole ’, Polymer, 43 (22), 6019-6025 (2002). | |
| A. Tekin, M. Yurtsever , ‘Molecular Dynamics Simulation of Phase Transitions in Binary LJ Clusters’, Turk. J. Chem., 26 (5) , 627-639 (2002). | |
| A. Tekin, M. Yurtsever, Y. Yağcı, ‘ Structural Effects in the Addition-Fragmentation Reaction of Allylic Onium Salts ’, Macromol.Theor. Simul., 11 (7), 766-769 (2002). | |
| M. Yurtsever, ‘ Molecular Dynamics Simulation of Model Lipid Membranes: Structural Effects of Impurities’, Molecular Simulation, 27, 3, 187 (2001). | |
| M. Yurtsever, E. Yurtsever, ‘Electronic Excitations in Stacked Oligothiophenes ’, Synthetic Metals, 119, 247-248 (2001). | |
| M.Yurtsever and E.Yurtsever, ‘Structural Defects in Polythiophenes: Monte Carlo Simulations with Quantum Mechanical Growth Probabilities’, Journal of Physical Chemistry (JPC), 104, 362-369 (2000). | |
| Ö. Geban, H. Ertepınar, M. Yurtsever, S. Özden, F. Gümüş, ’ QSAR Study on Antibacterial and Antifungal Activities of some 3,4-disubstituted-1,2,4-oxa(thia)-diazole-5(4H)-ones(thiones) Using Physicochemical, Quantumchemical and Structural Parameters’, European Journal of Medicinal Chemistry, 34,9,753-758 (1999). | |
| E.Yurtsever, M.Yurtsever, ‘A Theoretical Study of Structural Defects in Conjugated Polymers’, Synthetic Metals, 101,1-3, 335-336 (1999). | |
| Mine Yurtsever ve Levent Toppare, ‘Theoretical Investigation of Block Copolymerization of tetrahydrofuran and pyrrole’, Polymer, 40,19, 5459-5463 (1999). | |
| Mine Yurtsever, Belkıs Ustamehmetoğlu, A.Sezai Saraç and A. Mannschreck, ‘A Quantum Mechanical Approach to Electrochemical Behaviour of Spirochromics’, International Journal of Quantum Chemistry (IJQC), 75,2,111-117 (1999). | |
| Ersin Yurtsever, Okan esentürk, H.Önder Pamuk and Mine Yurtsever, ‘Structural Studies of Polypyrroles.II: A Monte Carlo Growth Approach to the Branch Formation”, Synthetic Metals,98, 229-236 (1999). | |
| Mine Yurtsever and Ersin Yurtsever,’Structural Studies of Polypyrroles.I: An ab-initio evaluation of bonding through a and b carbons’, Synthetic Metals,98, 221-227 (1999). | |
| Mine Yurtsever, Levent Toppare and Yusuf Yağcı, ’ A Theoretical Approach to the Polymerization of N-pyrrolyl ethyl vinyl ether’ , Journal of Molecular Structure (Theochem), 430,171-176 (1998). | |
| Mine Yurtsever and Ersin Yurtsever, ‘Dimerization of Pyrrole’, Tr. J. of Chemistry, 22 , 1, 87-90 (1998). | |
| Boz E. Tüzün, N. Ş. "Reaction Mechanism of Ruthenium-Catalyzed Azide-Alkyne Cycloaddition Reaction: A DFT Study", Journal of Organometallic Chemistry, 724, 167, 2013 | |
| Özen C., Tüzün, N. Ş.; “The mechanism of copper-catalyzed azide-alkyne cycloaddition reaction: A quantum mechanical investigation”, Journal of Molecular Graphics and Modelling, 34, 101 (2012). | |
| Özen, C., Konuklar F. A. S., Tüzün, N. Ş., “Mechanistic Study on [3+2] Cycloaddition and Cyclopropanation Reactions of 1,3-Dioxepine Derivatives in the Presence of Copper(I) Catalyst”, Organometallics, 28, 4964 (2009) | |
| Uğur, İ., De Vleeschouwer F., Tüzün, N. Ş., Aviyente, V., Geerlings P., Liu, S., Ayers, P. W., De Proft, F., “Cyclopolymerization Reactions of Diallyl Monomers: Exploring Electronic and Steric Effects Using DFT Reactivity Indices”, Journal of Physical Chemistry A, 113, 8704 (2009). | |
| Özen, C., Tüzün, N., “A DFT Study on the Mechanism of Cyclopropanation via Cu(acac)2-Catalyzed Diazo Ester Decomposition”, Organometallics, 27, 18, 4610 (2008). | |
| Tüzün, N. Ş., F. Bayata, ve A S. Saraç, “An Experimental and Quantum Mechanical Study on Electrochemical Properties of N-substituted Pyrroles”, J. Mol. Struc-Theochem., 857, 95, 2008 | |
| Tüzün, N. Ş., V. Aviyente, “Modeling the Cyclopolymerization of Diallyl Ether and Methyl alpha-Allyloxy) Methyl]Acrylate”, Int. J. Quantum Chem, 107, 894 (2007). | |
| Öztürk, C., K. Topal, N. Ş. Tüzün, V. Aviyente, E. Sanchez ve S. Arseniyadis, “Modeling the Effect of Substitution on The Pb(Oac)4 Mediated Oxidative Cleavage Of Steroidal 1,2-Diols”, J. Org. Chem., 70, 7080 (2005). | |
| Ungerer P., Nieto-Draghi C., Rousseau B., Ahunbay G., Lachet V. "Molecular Simulatıon of the Thermophysical Properties of Fluids: From Understanding Toward Quantitative Predictions", Journal of Molecular Liquids, 134 (1-3): 71-89 Sp. Iss. SI, 2007. | |
| Ahunbay, M. G., "Molecular simulation of adsorption and diffusion of chlorinated alkenes in ZSM-5 zeolites", Journal of Chemical Physics, 127, 044707, 2007. | |
| Ahunbay, M. G., Karvan, O., Erdem-Senatalar, A, "MTBE adsorption and diffusion in silicalite-1", Microporous and Mesoporous Materials, 11 (1-2), 93-97, 2008. | |
| Ahunbay, M. G., " Monte Carlo Simulation of Water Adsorption in Hydrophobic MFI Zeolites with Hydrophilic Sites”, Langmuir, 27, 4986–4993, 2011. | |
| Velioglu S., Ahunbay, M. G., Tantekin-Ersolmaz S.B. “Investigation of CO2-induced Plasticization in Fluorinated Polyimide Membranes via Molecular Simulation”, Journal of Membrane Science, 417-418, 217-227, 2012. | |
| Panos, M.; Sen, T.; Ahunbay, M. G., Molecular Simulation of Fibronectin Adsorption onto Polyurethane Surfaces, Langmuir, 28 (34), 12619–12628, 2012. | |
| Güvenç, E.; Ahunbay, M. G. “Adsorption of Methyl Tertiary Butyl Ether and Trichloroethylene in MFI-Type Zeolites”, J. Phys. Chem. C, doi: 10.1021/jp3067052+B154 | |
| R. Caputo, A. Kupczak, W. Sikora, A.Tekin, "Ab-initio crystal structure prediction by combining symmetry analysis representations and total energy calculations. An insight into the structure of Mg(BH4)2", Phys. Chem. Chem. Phys., doi: 10.1039/c2cp43090h. | |
| M. Boning, B. Stuhlmann, G. Engler, M. Busker, T. Haber, A. Tekin, G. Jansen, K. Kleinermanns, "Towards a spectroscopical and theoretical identification of the isolated building-blocks of the benzene-acetylene cocrystal", Chem. Phys. Chem., doi: 10.1002/cphc.201200701. | |
| R. Cputo, A. Tekin, "Lithium dihydroborate. First-principles structure prediction of LiBH2", Inorg. Chem. 51 (2012) 9757. | |
| C. Leforestier, A. Tekin, G. Jansen, M. Herman, "First principles potential for the acetylene dimer and refinement by fitting to experiments", J. Chem. Phys. 135 (2011) 234306. | |
| A. J. Churchard et al. "A multifaced approach to hydrogen storage", Phys. Chem. Chem. Phys., 13 (2011) 16955. | |
| A. D. Boese, H. Forbert, M. Masia, A. Tekin, D. Marx, G. Jansen, "Constructing simple yet accurate potentials for describing the solvation of HCl/Water clusters in bulk helium and nanodroplets", Phys. Chem. Chem. Phys., 13 (2011) 14550. | |
| R. Caputo, A. Tekin, "Ab-initio crystal structure prediction. A case study: NaBH4", J. Solid State Chem., 184 (2011) 1622. | |
| A. Tekin, R. Caputo, A. Züttel, "First-principles determination of the ground-state structure of LiBH4", Phys. Rev. Lett. 104 (2010) 215501. | |
| O. Kurkcuoglu, P. Doruker, "Coarse-graining the nano-machine ribosome to elucidate its functional dynamics", book chapter in "Ribosomes: Molecular Structure, Role in Biological Functions and Implications for Genetic Diseases", Nova Science Publishers, Inc. (in press). | |
| F. A. S. Konuklar, V. Aviyente, and T. Haliloglu,"Coupling of Structural Fluctuations to Deamidation Reaction in Triosephosphate Isomerase by Gaussian Network Model",PROTEINS: Structure, Function, and Bioinformatics (ISI) , 715-727 pp., 2006 , | |
| Mustafa Çoban, F. Aylin S. Konuklar , "A computational study on the mechanism and the kinetics of urethane formation", Computational and Theoretical Chemistry (ISI) , 168-175 pp., 2011 | |
| A.T. Durak, H. Gökcan, F.A.S. Konuklar, " Theoretical Studies On The Inactivation Mechanism Of γ- Aminobutyric Acid Aminotransferase", Organic and Biomolecular Chemistry (ISI) , 2011 , Organic and Biomolecular Chemistry,2011 Vol. 9, pp.5162-517 | |
| A.Yildirim,F. A.Sungur Konuklar, S. Catak, V. Van Speybroeck, M. Waroquier, I. Dogan, . V. Aviyente “ Solvent-Catalyzed Ring–Chain–Ring Tautomerization in Axially
Chiral Compounds” Chemistry A European Journal, 2012, Vol. 18 ( 40) pp. 12725-12732. | |
| H. Gökcan, F.A.S. Konuklar, “Theoretical Study On HF Elimination And Aromatization Mechanisms: A Case Of Pyridoxal 5'Phosphate Dependent Enzyme”
Journal of Organic Chemistry, 2012, Vol. 77 (13), pp 5533–5543 | |