Publications

SAMPL7 blind challenge: quantum–mechanical prediction of partition coefficients and acid dissociation constants for small drug-like molecules Fındık, B.K., Haslak, Z.P., Arslan, E., Aviyente, V., Journal of Computer Aided Molecular Design, 2021, Impact Factor: 2.546, Q2

Oxidative decomposition and mineralization of caffeine by advanced oxidation processes: The effect of hybridization Ziylan-Yavas, A., Ince, H.N., Ozon, E., Arslan, E., Aviyente, V., Savun-Hekimoglu, B., Erdincler, A., Ultrasonics Sonochemistry, 76, 105635, 2021, Impact Factor: 6.513, Q1

Using Atomic Charges to Describe the pKa of Carboxylic Acids Haslak, Z.P., Zareb, S., Dogan, I., Aviyente, V., Monard, G., Journal of Chemical Information and Modeling, 61, 6, 2733-2743, 2021, Impact Factor: 4.549, Q1

Local Vibrational Mode Analysis of Ion–Solvent and Solvent–Solvent Interactions for Hydrated Ca2+ Clusters Delgado, A.A.A., Sethio, D., Munar, I., Aviyente, V., Kraka, E., Journal of Chemical Physics, 153(22), 224303, 2020, Impact Factor: 2.997, Q1

Electronic Structure of Atomically Dispersed Supported Iridium Catalyst Controls Iridium Aggregation Kurtoglu, S.F., Hoffman, A.S., Akgul, D., Babucci, M., Aviyente, V., Gates, B.C., Bare, S.R. , Uzun, A., ACS Catalysis, 10, 21, 12354-12358, 2020, Impact Factor: 12.22, Q1

Photophysical, Kinetic and Thermodynamic Study of One-Component Type II Thioxanthone Acetic Acid Photoinitiators Metin, E., Arsu, N., Çatak, S., Aviyente, V., European Polymer Journal, 136, 109909, 2020, Impact Factor: 3.899, Q1

Pyrolysis of Alkanes: A Computational Approach Bas, E.E., Karahan, S., Köstereli, Z., Haktanır, M., Aviyente, V., Journal of Physical Chemistry A, 124 (28), 5700-5708, 2020, Impact Factor: 2.634, Q2

A Blind SAMPL6 Challenge: Insight Into the Octanol-Water Partition Coefficients of Drug-Like Molecules via a DFT Approach Arslan, E., Fındık, B.K., Aviyente, V., Journal of Computer Aided Molecular Design, 34, 463-470, 2020, Impact Factor: 3.582, Q2

Solvent Effects on Thiol-Ene Kinetics and Reactivity of Carbon and Sulfur Radicals Munar, İ., Fındık, V., Degirmenci, I., Aviyente, V., Journal of Physical Chemistry A, 124(13), 2580-2590, 2020, Impact Factor: 2.634, Q2

Computational Study of Photo-Oxidative Degradation Mechanisms of Boron-Containing Oligothiophenes Kucur, O., Turan, H.T., Monari, A., Aviyente, V., Journal of Physical Chemistry A, 124(7), 1390-1398, 2020, Impact Factor: 2.634, Q2

Elucidation of the Atroposelectivity in the Synthesis of Axially Chiral Thiohydantoin Derivatives Haslak, Z.P., Cinar Agopcan, S., Ozbek Sarigul, S., Monard, G., Dogan, I., Aviyente, V., Organic & Biomolecular Chemistry, 18, 2233-2241, 2020, Impact Factor: 3.274, Q1

Elucidation of the Mechanism of Silver‐Catalyzed Inverse Electron‐Demand Diels‐Alder (IEDDA) Reaction of 1,2‐Diazines and Siloxy Alkynes Avci, O.N., Catak, S., Dereli, B., Aviyente, V., Dedeoglu, B., ChemCatChem, 12, 366-372, 2020, Impact Factor: 4.495, Q2

Binding of Self-Etching Monomers to Hydroxyapatite: A Computational Approach Ozaydin, G.B., Avci, D., Aviyente, V., European Polymer Journal, 122, 109344, 2020, Impact Factor: 3.899, Q1

Exploring the Photophysics of Polyfluorinated Phthalocyanine Derivatives as Potential Theranostic Agents Koca, B., Hamuryudan, E., Catak, S., Erdogmus, A., Monari, A., Aviyente, V., The Journal of Physical Chemistry C, 123(40), 24417-24425, 2019, Impact Factor: 4.309, Q1

Organocatalysts in Ring-Opening Polymerization: Revealing Their Effect on Stereochemistry Koca B., Akgul D., Aviyente, V., European Polymer Journal, 121, 109291, 2019, Impact Factor: 3.621, Q1

Hydroxyl radical-mediated degradation of salicylic acid and methyl paraben: an experimental and computational approach to assess the reaction mechanisms Arslan, E., Hekimoglu, B. S., Cinar, S. A. Ince, N., Aviyente, V., Environmental Science and Pollution Research 2019, Impact Factor: 2.914 , Q2

Role of ionic liquids on the selectivity and the rate of organic reactions: A computational approach Akgul, D., Cınar, S. Aviyente, V., Journal of Molecular Graphics and Modelling, 88, 309-317, 2019, Impact Factor: 1.863, Q2

Theoretical investigation of thiol-ene click reactions: A DFT perspective Fındık, V., Degirmenci, I., Çatak, S., Aviyente, V., European Polymer Journal, 110, 211-220, 2019, Impact Factor: 3.621, Q1

Influence of odd–even effect and intermolecular interactions in 2D molecular layers of bisamide organogelators Kocasoy, V., Dedeoglu, B., Ordu, O. D., Aviyente, V., Royal Society Chemistry Advances, 8, 35195-35204, 2018, Impact Factor: 3.06, Q1

The Efficient Cyclopolymerization of Silyl-Tethered Styrenic Difunctional Monomers Ferri, N., Ozaydin, G. B., Zeffiro, A., Nitti, A., Aviyente, V., Pasini, D., Journal of Polymer Science, 56, 1593-1599, 2018, Impact Factor: 2.588, Q1

Quorum-sensing inhibitor potential of trans-anethole aganist Pseudomonas aeruginosa Hancer, A.D., Cifci, G., Aviyente, V., Bosgelmez, T. G., Journal of Applied Microbiology, 125, 731-739, 2018, Impact Factor: 2.16, Q2

Rationalizing the Regioselectivity of Cationic Ring-Opening Polymerization of Benzoxazines Furuncuoğlu Özaltın, T., Catak, S., Kiskan, B., Yagci, Y., Aviyente, V., European Polymer Journal, 105, 61-67, 2018, Impact Factor: 3.531, Q1

Activity of Topotecan toward the DNA/Topoisomerase I Complex: A Theoretical Rationalization Bali, S. K., Marion, A., Ugur, I., Dikmenli, A. K., Catak, S., Aviyente, V., Biochemistry, 57(9), 1542-1551, 2018, Impact Factor: 2.938, Q1

A DFT Approach to Discriminate the Antagonist and Partial Agonist Activity of Ligands Binding to the NMDA Receptor Haslak, Z. P., Bozkurt, E., Dutagaci, B., De Proft, F., Aviyente, V., De Vleeschouwer, F., Molecular Physics, 116(3), 323-337, 2018, Impact Factor: 1.870, Q2

Design of Donor–Acceptor Copolymers for Organic Photovoltaic Materials: A Computational Study Turan, H. T., Kucur, O., Kahraman, B., Salman, S., Aviyente, V., Physical Chemistry Chemical Physics, 20(5), 3581-3591, 2018, Impact Factor: 4.123, Q2

Understanding the Impact of Thiophene/Furan Substitution on Intrinsic Charge-Carrier Mobility Turan, H. T., Yavuz, I., Aviyente, V., Journal of Physical Chemistry C, 121(46), 25682–25690, 2017, Impact Factor: 4.536, Q1

Bismuth Nitrate-Promoted Disproportionative Condensation of Indoles with Cyclohexanone: a New-Type Azafulvenium Reactivity of Indole Kilic, H., Bayindir, S, Erdogan, E., Agopcan Cinar, S., Konuklar, F. A. S., Bali, S. K., Saracoglu, N., Aviyente, V., New Journal of Chemistry, 41, 9674-9687, 2017, Impact Factor: 3.269, Q2

Assessing protein–ligand binding modes with computational tools: the case of PDE4B Çifci, G., Aviyente, V., Akten, D.E., Monard, G., Journal of Computer-Aided Molecular Design, 31(6), 563–575, 2017, Impact Factor: 3.028, Q1

Hydroxyl radical-mediated degradation of diclofenac revisited: a computational approach to assessment of reaction mechanisms and by-products Agopcan Cinar, S., Ziylan-Yavaş, A., Catak, S., Ince, N.H., Aviyente, V. Environmental Science and Pollution Research, 24(22), 18458–18469, 2017, Impact Factor: 3.023, Q2

1,3-Dipolar Cycloaddition Reactions of Low-Valent Rhodium and Iridium Complexes with Arylnitrile N‐Oxides Ugur, I., Agopcan Cinar, S., Dedeoglu, B., Aviyente, V., Liu, P., Liu, F., Houk, K. N., Jiménez-Osés, G., J. Org. Chem., 82 (10), 5096–5101, 2017, Impact Factor: 4.785, Q1

Multiscale modeling of poly(2-isopropyl-2-oxazoline) chains in aqueous solution Furuncuoğlu Özaltın, T., Aviyente, V., Atılgan, C., Demirel, L., European Polymer Journal, 88, 594–604, 2017, Impact Factor: 3.485, Q1

Effect of Lewis acids on the stereoregularity of N,N-dimethyl acrylamide: A computational approach Furuncuoğlu Özaltın, T., Kura, B., Catak, S, Goossens, H., Van Speybroeck, V., Waroquier, M., Aviyente, V., European Polymer Journal, 83, 67-76, 2016, Impact Factor: 3.485, Q1

Assessing One- and Two-Photon Optical Properties of Boron Containing Arenes Turan, H. T., Eken, Y., Marazzi, M., Pastore, M., Aviyente, V., Monari, A., Journal of Physical Chemistry C, 120(32), 17916-17926, 2016, Impact Factor: 4.509, Q1

Structure-reactivity relationships of novel monomeric photoinitiators Agopcan, Cınar S., Guven, M. N., Eren, T. N., Cesur, B., Aleksanyan, M., Dedeoglu, B., Okte, N., Aviyente, V., Morlet-Savary, F., Lalevée, J., Avci, D., , Journal of Photochemistry and Photobiology A: Chemistry, 329(), 77-87, 2016, Impact Factor: 2.477, Q2

Photophysical and Photochemical Studies of Novel Thioxanthone-Functionalized Methacrylates through LED Excitation Eren, T. N., Yasar, N., Aviyente, V., Morlet-Savary, F., Graff, B., Fouassier, J. P., Lalevee, J., Avci, D., Macromolecular Chemistry and Physics, 217(13), 1501-1512, 2016, Impact Factor: 2.495, Q1

Computational Studies on Cinchona Alkaloid-Catalyzed Asymmetric Organic Reactions Tanriver, G., Dedeoglu, B., Catak, S., Aviyente, V., Accounts of Chemical Research, 49(6), 1250–1262, 2016, Impact Factor: 22.003, Q1

Nickel(II)–PPh3 Complexes of S,N-Substituted Thiosemicarbazones – Structure, DFT Study, and Catalytic Efficiency Güveli, Ş., Agopcan Çınar, S., Karahan, Ö., Aviyente, V., Ülküseven, B., European Journal of Inorganic Chemistry, 4, 538–544, 2016, Impact Factor: 2.942, Q1

Medium-Ring Effects on the Endo/Exo Selectivity of the Organocatalytic Intramolecular Diels−Alder Reaction Hooper, J.F., James, N.C., Bozkurt, E., Aviyente, V., White, J.M., Holland, M.C., Gilmour, R., Holmes, A.B., Houk, K.N., Journal of Organic Chemistry, 80(24), 12058–12075, 2015, Impact Factor: 4.721, Q1

Cinchona Alkaloid Catalyzed Asymmetric Desymmetrization of meso-Cyclic Anhydrides: The Origins of Stereoselectivity Monomers Dedeoglu, B., Catak, S., Yildirim, A., Aviyente, V., CHEMCATCHEM, 7(24), 4173–4179, 2015, Impact Factor: 4.556, Q1

How substitution tunes the electronic and transport properties of oligothiophenes, oligoselenophenes and oligotellurophenes Erbay, T.G., Aviyente, V., Salman, S., Synthetic Metals, 210, 236–244, 2015, Impact Factor: 2.244, Q2

Role of the n + 1 amino acid residue on the deamidation of asparagine in pentapeptides Ince, H.H., Sungur Konuklar, F.A., Ugur, I., Ozcan, O.A., Sayadi, M., Feig, M., Aviyente, V., Molecular Physics, 113(23), 3839–3848, 2015, Impact Factor: 1.628, Q3

Why Does Asn71 Deamidate Faster Than Asn15 in the Enzyme Triosephosphate Isomerase? Answers from Microsecond Molecular Dynamics Simulation and QM/MM Free Energy Calculations Ugur, I., Marion, A., Aviyente, V., Monard, G., Biochemistry, 54 (6), 1429-1439, 2015, Impact Factor: 3.015, Q2

Elucidating the Structural Isomerism of Fluorescent Strigolactone Analogue CISA-1 Goossens, H., Heugebaert, T. S. A., Dereli, B., Van Overtveldt, M., Karahan, O., Dogan, I., Waroquier, M., Van Speybroeck, V., Aviyente, V., Catak, S., Stevens, C. V., European Journal of Organic Chemistry, 2015(6), 1211–1217, 2015, Impact Factor: 3.154, Q1

Relationship Between the Free Radical Polymerization Rates of Methacrylates and the Chemical Properties of their Monomeric Radicals Agopcan Cinar, S., De Proft, F., Avci, D., Aviyente, V., De Vleeschouwer, F., Macromolecular Chemistry and Physics, 216, 334-343, 2015, Impact Factor: 2.451, Q1

Detection of Nitroaromatic Explosives Based on Fluorescence Quenching of Silafluorene- and Silole-Containing Polymers: A Time-Dependent Density Functional Theory Study Dedeoglu, B., Monari, A., Etienne, T., Aviyente, V., Özen, A. S., The Journal of Physical Chemistry C, 118(41), 23946–23953, 2014, Impact Factor: 4.835, Q1

Rhenium(V) Complexes Containing Mono- and Tridentate Imido Ligands: Crystal Structures, Spectroscopic Results and DFT Optimization Schmitt, B., Sabanci, N., Dedeoglu, B., Aviyente, V., Hosten, E., Gerber, T. I. A., Habarurema, G., South African Journal of Chemistry, 67, 189-197, 2014, Impact Factor: 0.53, Q3

The origin of exo-stereoselectivity of norbornene in hetero Diels-Alder reactions Agopcan Cinar, S., Ercan, S., Erol Gunal, S., Dogan, I., Aviyente, V., Organic & Biomolecular Chemistry , 12(40), 8079-8086, 2014, Impact Factor: 3.487, Q1

Computational Insight into the Explosive Detection Mechanisms in Silafluorene- and Silole-Containing Photoluminescent Polymers Dedeoğlu, B., Aviyente, V., Özen, A. S., Journal of Physical Chemistry C, 118(12), 6385–6397, 2014, Impact Factor: 4.814, Q1

Sonochemical degradation of diclofenac: byproduct assessment, reaction mechanisms and environmental considerations Ziylan, A., Dogan, S., Agopcan, S., Kidak, R., Aviyente, V., Ince, N.H., Environmental Science and Pollution Research, 21, 5929-5939, 2014, Impact Factor: 2.618, Q2

Computational Insight into the Explosive Detection Mechanisms in Silafluorene- and Silole-Containing Photoluminescent Polymers Dedeoglu, B., Aviyente, V., Ozen, A. S., Journal of Physical Chemistry C, 118, 6385-6397, 2014, Impact Factor: 4.814, Q1

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