• High Performance Compute Cluster (HPC)
• Quantum Chemical Software
• Prof. Dr. Uğur BOZKAYA
• Öğr. Gör. Aslı ÜNAL
• Doktora Sonrası Arş. Fatma AKSAKAL
• Doktora Öğr. Emine SOYDAŞ (YÖK Bursiyeri)
• Doktrora Öğr. Elvan DOĞAN
• Doktora Öğr. Abdurrahman ATALAY
• Doktora Öğr. Emel EKİNCİ
• Y.Lisans Öğr. Yavuz ALAGÖZ
• Y.Lisans Öğr. Betül ERMİŞ
• Y. Lisans Öğr. Hüseyin Abdüssamed KARABEKMEZ
• Y.Lisans Öğr. Esin BUZ
• Y.Lisans Öğr. Ali Kaan UYAR
• Lisans Öğr. Berfin Yaren ÖZDEMİRCAN
• Lisans Öğr. Bahar FİLİZ
• . "Development of Möller-Plesset Perturbation Theory Methods with Intramolecular Cluster Approach, Parallel Programming for CPU and GPU and Application to Dye Based Photo-Electrochemical Solar Cell", TÜBİTAK-COST (120Z743), 2020 (36 Months). Executive (Continued).
• "Density-Fitted Coupled-Cluster Methods with Local Correlation Methods and Energy Based Fragmentation Approaches: Coupled-Cluster Theory Meets Macromolecules", TÜBİTAK-2247-B (119C023), 2020 (24 Months). Executive (Continued).
• "Development of High Accuracy Ab Initio Molecular Dynamics Simulation Methods Based on High Level Coupled-Cluster Methods and Application to Simulations of Large Scale Molecular Ionic Clusters", TÜBİTAK-COST (119Z948), 2020 (36 Months). Executive (Continued).
• “Development of Equation of Motion Approach for Highly Connected Set and Perturbation Theory Methods with Density Fitting and Freezing Natural Orbitals Techniques, Effective Programming and Application to Difficult Chemical Systems”, TÜBİTAK-1001 (118Z916), 2019 (36 Months). Executive (Continued).
• “Calculation of High Accuracy of Bonding Energies and Anharmonic Force Fields with High Level Coupled-Cluster Methods for Ionic Hydrogen Clusters”, TÜBİTAK, 2209-A University Students Research Projects Support Program, 2020 (12 Months). Project consultancy (Ongoing). (Undergraduate student Berfin Yaren ÖZDEMİRCAN)
• “Formulation of Second Order Quasidegenerate Perturbation Theory with Modern Integral Tensor Decomposition Methods, Effective and Parallel Programming and Application to Multi-Reference Molecular Systems”, TÜBİTAK-1001 (116Z506), 2017 (36 Months). Executor (Completed).
• “Density Fitted Coupled-Cluster Methods for Derivation of Analytical Energy Gradient Expressions, Effective and Parallel Programming and Application to Weak Interactions”, TÜBİTAK-COST (114Z786), 2015 (36 Months). Executor (Completed).
• “Development of Second and Third Order Möller-Plesset Perturbation Theories with Density Fitted and Cholesky Decomposition Optimized Orbitals, Their Application to Large-Scale, Efficient and Parallel Programming and Non-Covalent Interactions”, TÜBİTAK-1001 (113Z203), 2013 (36 Months). Executor (Completed).
• “Effective Programming of Energy and Analytical Gradient Expressions of the Optimized Orbital Binary Excited Coupled Set Theory with Modern Tensor Decomposition Methods and Applications to Open Shell Chemical Systems” Hacettepe University Scientific Research Projects Coordination Unit, 2016 (24 Months). Executor (Completed).
• “Investigation of Molecular Properties and Electronic Structures of Transition Metal Complexes by High Level Electron Correlation Methods” Hacettepe University Scientific Research Projects Coordination Unit, 2016. Coordinator (Completed).
• Bozkaya, U., Ünal, A., Alagöz, Y. 2020. “Energy and Analytic Gradients for the Orbital-Optimized Coupled-Cluster Doubles Method with the Density-Fitting Approximation: An Efficient Implementation”, J. Chem. Phys., 153, 24.
• Mammadova, F., Hamarat, B., Ahmadli, D., Şahin, O., Bozkaya, U., Türkmen, Y. E. 2020. "Polarization‐Enhanced Hydrogen Bonding in 1,8‐Dihydroxynaphthalene: Conformational Analysis, Binding Studies and Hydrogen Bonding Catalysis", ChemistrySelect, 5, 13387–13396. DOI: 10.1002/slct.202002960
• Servan, S. A., Ünal, A., Hamarat, B., Bozkaya, U. 2020. "Assessment of the Density-Fitted Second-Order Quasidegenerate Perturbation Theory for Transition Energies: Accurate Computations of Singlet-Triplet Gaps for Charge-Transfer Compounds", J. Phys. Chem. A, 124, 6889–6898. DOI: 10.1021/acs.jpca.0c04555
• Eşsiz, S., Bozkaya, U. 2020. "Computational Study for the Reaction Mechanism of N-Hydroxyphthalimide-Catalyzed Oxidative Cleavage of Alkenes", J. Org. Chem., 85, 10136–10142. DOI: 10.1021/acs.joc.0c01472
• Smith, D. G. A., Burns, L. A., Simmonett, A. C., Parrish, R. M., Schieber, M. C., Galvelis, R., Kraus, P., Kruse H., Remigio, R. D., Alenaizan, A., James, A. M., Lehtola, S., Misiewicz, J. P., Scheurer, M., Shaw, R. A., Schriber, J. B., Xie, Y., Glick, Z. L., Sirianni, D. A., O’Brien, J. S., Waldrop, J. M., Kumar, A., Hohenstein, E. G., Pritchard, B. P., Brooks, B. R., Schaefer III, H. F., Sokolov, A. Y., Patkowski, K., DePrince III, A. E., Bozkaya, U., King, R. A, Evangelista, F. A., Turney, J. M., Crawford, T. D., Sherrill, C. D. 2020. "Psi4 1.4: Open-source software for high-throughput quantum chemistry", J. Chem. Phys., 152, 184108. DOI: 10.1063/5.0006002
• Warden, C. E., Smith, D. G. A., Burns, L. A., Bozkaya, U., Sherrill, C. D. 2020. "Efficient and automated computation of accurate molecular geometries using focal-point approximations to large-basis coupled-cluster theory". J. Chem. Phys., 152, 124109. DOI: 10.1063/5.0004863
• Ünal, A., Bozkaya, U. 2020. " Ionized water clusters (H2O)+n, n= 2 to 6: A high-accuracy study of structures and energetics". Int. J. Quant. Chem., 120, e26100. DOI: 10.1002/qua.26100.
• Atakay, M., Aksakal, F., Bozkaya, U., Salih, B., Wesdemiotis, C. 2020. "Conformational Characterization of Polyelectrolyte Oligomers and Their Noncovalent Complexes Using Ion Mobility-Mass Spectrometry", J. Am. Soc. Mass Spectrom., 31, 441−449. DOI: 10.1021/jasms.9b00135
• Bozkaya, U., Soydaş, E., Filiz, B. 2020. "State-of-the-Art Computations of Dipole Moments Using Analytic Gradients of High-Level Density-Fitted Coupled-Cluster Methods with Focal-Point Approximations". J. Comput. Chem., 41, 769–779. DOI: 10.1002/jcc.26126
• Bozkaya, U. 2019. "An Efficient Implementation of the Second-Order Quasidegenerate Perturbation Theory with Density-Fitting and Cholesky Decomposition Approximations: Is It Possible to Use HartreeFock Orbitals for a Multiconfigurational Perturbation Theory?". J. Chem. Theory Comput., 15 (8), 4415-4429. DOI: 10.1021/acs.jctc.9b00378
• Köse, A., Ünal A., Şahin, E., Bozkaya U., Kara Y. 2019. “An anomalous addition of chlorosulfonyl isocyanate to a carbonyl group: the synthesis of ((3aS,7aR,E)-2-ethyl3-oxo-2,3,3a,4,7,7a-hexahydro-1H-isoindol1-ylidene)sulfamoyl chloride”. Beilstein J. Org. Chem., 15, 931–936. DOI:10.3762/bjoc.15.89
• Donmez, S. E., Soydaş, E., Aydın, G., Şahin, O., Bozkaya, U. and Türkmen, Y. E. 2019. “Aza-Nazarov Cyclization Reactions via Anion Exchange Catalysis”. Org. Lett., 21 (2), 554-558. DOI: 10.1021/acs.orglett.8b03886
• Bozkaya, U., Ünal, A. 2018. "State-of-the-Art Computations of Vertical Ionization Potentials with the Extended Koopmans’ Theorem Integrated with the CCSD(T) Method". J. Phys. Chem. A, 122, 4375−4380. DOI: 10.1021/acs.jpca.8b01851
• Ünal, A., Bozkaya, U. 2018. "Anionic water pentamer and hexamer clusters: An extensive study of structures and energetics". J. Chem. Phys., 148, 124307, DOI: 10.1063/1.5025233
• Bozkaya, U. 2018. "Analytic energy gradients for orbital-optimized MP3 and MP2.5 with the density-fitting approximation: An efficient implementation". J. Comput. Chem., 39, 351–360. DOI: 10.1002/jcc.25122
• Demircan, Ç. A., Bozkaya, U. 2017. "Transition Metal Cation−π Interactions: Complexes Formed by Fe2+ , Co2+, Ni2+, Cu2+, and Zn2+ Binding with Benzene Molecules". J. Phys. Chem. A, 121(34), pp 6500–6509. DOI: 10.1021/acs.jpca.7b05759
• Koçak, R., Yıldız, D., Bozkaya, U., Daştan, A., Bozdemir, Ö. A. 2017. "Dihydropyridazine-appended dibenzosuberenones as a new class of fluorophores: Application to fluoride sensing". Tett. lett., Volume 58, Issue 30, 2981-2985. DOI: 10.1016/j.tetlet.2017.06.059
• Bozkaya, U., Sherrill, C. D. 2017. "Analytic energy gradients for the coupled-cluster singles and doubles with perturbative triples method with the density-fitting approximation". J. Chem. Phys., 147, 044104. DOI: 10.1063/1.4994918
• Parrish, R. M., Burns, L. A., Smith, D. G. A., Simmonett, A. C., De Prince, III, A. E., Hohenstein, E. G., Bozkaya, U., Sokolov, A. Y., Remigio, R. D., Richard, R. M., Gonthier, J. F., James, A. M., McAlexander, H. R., Kumar, A., Saitow, M., Wang, X., Pritchard, B. P., Verma, P., Schaefer, III, H. F., Patkowski, K., King, R. A., Valeev, E. F., Evangelista, F. A., Turney, J. M., Crawford, T. D. and Sherrill, C. D. 2017. "PSI4 1.1: An Open-Source Electronic Structure Program Emphasizing Automation, Advanced Libraries, and Interoperability". J. Chem. Theory Comput., 13 (7), 3185–3197. DOI: 10.1021/acs.jctc.7b00174
• Bozkaya, U. 2016. “Orbital-Optimized MP3 and MP2.5 with Density-Fitting and Cholesky Decomposition Approximations”. J. Chem. Theory Comput., 12, 1179-1188. DOI: 10.1021/acs.jctc.5b01128
• Bozkaya, U. 2016. “Orbital-Optimized Linearized Coupled-Cluster Doubles with Density- Fitting and Cholesky Decomposition Approximations: An Efficient Implementation”. Phys. Chem. Chem. Phys., 18, 11362-11373. DOI: 10.1039/C6CP00164E
• Bozkaya, U. 2016. “A Noniterative Asymmetric Triple Excitation Correction for The Density-Fitted Coupled-Cluster Singles and Doubles Method: Preliminary Applications”. J. Chem. Phys., 144, 144108. DOI: 10.1063/1.4945706.
• Bozkaya, U., Sherrill, C. D. 2016. “Analytic Energy Gradients for the Coupled-Cluster Singles and Doubles Method with the Density-Fitting Approximation”. J. Chem. Phys., 144, 174103. DOI: 10.1063/1.4948318.
• Karaca, E.; Can, K. H.; Bozkaya, U.; Pekmez, N. Ö. 2016. “Charge Transfer Complex of p-aminodiphenyldiamine with Maleic Anhydride: spectroscopic, electrochemical and physical properties”. Chem. Phys. Chem., 17, 2056-2065. DOI: 10.1002/cphc.201600161
• Yıldız, D.; Bozkaya, U. 2016. “Assessment of the Extended Koopmans’ Theorem for the Chemical Reactivity: Accurate Computations of Chemical Potentials, Chemical Hardnesses, and Electrophilicity Indices”. J. Comput. Chem., 37, 345-353. DOI: 10.1002/jcc.24225
• Üçüncü, M., Cantürk, C., Karakus, E., Zeybek, H., Bozkaya, U., Soydas, E., Sahin, E., Emrullahoğlu, M. 2016. "A Rare γ-Pyranopyrazole Skeleton: Design, One-Pot Synthesis and Computational study”. Org. Biomol. Chem., 14, 7490-7494. DOI: 10.1039/C6OB01099G
• Soydaş, E., Bozkaya, U. 2015. “Assessment of Orbital-Optimized MP2.5 for Thermochemistry and Kinetics: Dramatic Failures of Standard Perturbation Theory Approaches for Aromatic Bond Dissociation Energies and Barrier Heights of Radical Reactions”. J. Chem. Theory Comput., 11, 1564−1573. DOI: 10.1021/ct501184w
Official Website
bozkayalab.hacettepe.edu.tr