Prof. Dr. UĞUR BOZKAYA

JOURNAL OF CHEMICAL THEORY AND COMPUTATION , cilt.18, sa.3, ss.1489-1500, 2022 (SCI-Expanded, Scopus)

9. MacroQC 1.0: An electronic structure theory software for large-scale applications

BOZKAYA U., Ermis B., Alagoz Y., ÜNAL A., Uyar A. K.

JOURNAL OF CHEMICAL PHYSICS , cilt.156, sa.4, 2022 (SCI-Expanded, Scopus)

10. Efficient and regioselective synthesis of dihydroxy-substituted 2-aminocyclooctane-1-carboxylic acid and its bicyclic derivatives

Polat I., EŞSİZ S., BOZKAYA U., SALAMCI E.

BEILSTEIN JOURNAL OF ORGANIC CHEMISTRY , cilt.18, ss.77-85, 2022 (SCI-Expanded, Scopus)

11. A computational study of the reaction mechanism of 2,2-azobis(isobutyronitrile)-initiated oxidative cleavage of geminal alkenes

Essiz S., BOZKAYA U.

ORGANIC & BIOMOLECULAR CHEMISTRY , cilt.19, ss.9483-9490, 2021 (SCI-Expanded, Scopus)

12. Efficient implementations of the symmetric and asymmetric triple excitation corrections for the orbital-optimized coupled-cluster doubles method with the density-fitting approximation

Alagoz Y., ÜNAL A., BOZKAYA U.

JOURNAL OF CHEMICAL PHYSICS , cilt.155, sa.11, 2021 (SCI-Expanded, Scopus)

13. Molint 1.0: A framework for the computation of molecular integrals and their derivatives for density-fitted methods

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY , cilt.121, sa.11, 2021 (SCI-Expanded, Scopus)

14. Energy and analytic gradients for the orbital-optimized coupled-cluster doubles method with the density-fitting approximation: An efficient implementation

BOZKAYA U., ÜNAL A., Alagoz Y.

JOURNAL OF CHEMICAL PHYSICS , cilt.153, sa.24, 2020 (SCI-Expanded, Scopus)

15. Polarization-Enhanced Hydrogen Bonding in 1,8-Dihydroxynaphthalene: Conformational Analysis, Binding Studies and Hydrogen Bonding Catalysis

Mammadova F., Hamarat B., Ahmadli D., ŞAHİN O., BOZKAYA U., TÜRKMEN Y. E.

CHEMISTRYSELECT , cilt.5, sa.42, ss.13387-13396, 2020 (SCI-Expanded, Scopus)

16. Computational Study for the Reaction Mechanism of N-Hydroxyphthalimide-Catalyzed Oxidative Cleavage of Alkenes

EŞSİZ S., BOZKAYA U.

JOURNAL OF ORGANIC CHEMISTRY , cilt.85, sa.15, ss.10136-10142, 2020 (SCI-Expanded, Scopus)

17. Assessment of the Density-Fitted Second-Order Quasidegenerate Perturbation Theory for Transition Energies: Accurate Computations of Singlet-Triplet Gaps for Charge-Transfer Compounds

Servan S. A., ÜNAL A., Hamarat B., BOZKAYA U.

JOURNAL OF PHYSICAL CHEMISTRY A , cilt.124, sa.34, ss.6889-6898, 2020 (SCI-Expanded, Scopus)

18. PSI4 1.4: Open-source software for high-throughput quantum chemistry

Smith D. G. A., Burns L. A., Simmonett A. C., Parrish R. M., Schieber M. C., Galvelis R., et al.

JOURNAL OF CHEMICAL PHYSICS , cilt.152, sa.18, 2020 (SCI-Expanded, Scopus)

19. Ionized water clusters (H2O)(n)(+), n=2 to 6: A high-accuracy study of structures and energetics

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY , cilt.120, sa.7, 2020 (SCI-Expanded, Scopus)

20. Efficient and automated computation of accurate molecular geometries using focal-point approximations to large-basis coupled-cluster theory

Warden C. E., Smith D. G. A., Burns L. A., BOZKAYA U., Sherrill C. D.

JOURNAL OF CHEMICAL PHYSICS , cilt.152, sa.12, 2020 (SCI-Expanded, Scopus)

21. State-of-the-art computations of dipole moments using analytic gradients of high-level density-fitted coupled-cluster methods with focal-point approximations

BOZKAYA U., Soydas E., Filiz B.

JOURNAL OF COMPUTATIONAL CHEMISTRY , cilt.41, sa.8, 2020 (SCI-Expanded, Scopus)

22. Conformational Characterization of Polyelectrolyte Oligomers and Their Noncovalent Complexes Using Ion Mobility-Mass Spectrometry

ATAKAY M., Aksakal F., BOZKAYA U., SALİH B., Wesdemiotis C.

JOURNAL OF THE AMERICAN SOCIETY FOR MASS SPECTROMETRY , cilt.31, sa.2, ss.441-449, 2020 (SCI-Expanded, Scopus)

23. Efficient Implementation of the Second-Order Quasidegenerate Perturbation Theory with Density-Fitting and Cholesky Decomposition Approximations: Is It Possible To Use Hartree-Fock Orbitals for a Multiconfigurational Perturbation Theory?

JOURNAL OF CHEMICAL THEORY AND COMPUTATION , cilt.15, sa.8, ss.4415-4429, 2019 (SCI-Expanded, Scopus)

24. An anomalous addition of chlorosulfonyl isocyanate to a carbonyl group: the synthesis of ((3aS, 7aR, E)-2-ethyl-3-oxo-2,3,3a, 4,7,7a-hexahydro-1H-isoindol-1-ylidene)sulfamoyl chloride

KÖSE A., ÜNAL A., ŞAHİN E., BOZKAYA U., KARA Y.

BEILSTEIN JOURNAL OF ORGANIC CHEMISTRY , cilt.15, ss.931-936, 2019 (SCI-Expanded, Scopus)

25. Aza-Nazarov Cyclization Reactions via Anion Exchange Catalysis

Donmez S. E., Soydas E., Aydin G., ŞAHİN O., BOZKAYA U., TÜRKMEN Y. E.

ORGANIC LETTERS , cilt.21, sa.2, ss.554-558, 2019 (SCI-Expanded, Scopus)

26. State-of-the-Art Computations of Vertical Ionization Potentials with the Extended Koopmans' Theorem Integrated with the CCSD(T) Method

BOZKAYA U., ÜNAL A.

JOURNAL OF PHYSICAL CHEMISTRY A , cilt.122, sa.17, ss.4375-4380, 2018 (SCI-Expanded, Scopus)

27. Anionic water pentamer and hexamer clusters: An extensive study of structures and energetics

JOURNAL OF CHEMICAL PHYSICS , cilt.148, sa.12, 2018 (SCI-Expanded, Scopus)

28. Analytic Energy Gradients for Orbital-Optimized MP3 and MP2.5 with the Density-Fitting Approximation: An Efficient Implementation

Demircan C. A., BOZKAYA U.

JOURNAL OF COMPUTATIONAL CHEMISTRY , cilt.39, sa.7, ss.351-360, 2018 (SCI-Expanded, Scopus)

29. Transition Metal Cation-pi Interactions: Complexes Formed by Fe2+, Co2+, Ni2+, Cu2+, and Zn2+ Binding with Benzene Molecules

JOURNAL OF PHYSICAL CHEMISTRY A , cilt.121, sa.34, ss.6500-6509, 2017 (SCI-Expanded, Scopus)

30. PSI4 1.1: An Open-Source Electronic Structure Program Emphasizing Automation, Advanced Libraries, and Interoperability

Parrish R. M., Burns L. A., Smith D. G. A., Simmonett A. C., DePrince A. E., Hohenstein E. G., et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION , cilt.13, sa.7, ss.3185-3197, 2017 (SCI-Expanded, Scopus)

31. Analytic energy gradients for the coupled-cluster singles and doubles with perturbative triples method with the density-fitting approximation

BOZKAYA U., Sherrill C. D.

JOURNAL OF CHEMICAL PHYSICS , cilt.147, sa.4, 2017 (SCI-Expanded, Scopus)

32. Dihydropyridazine-appended dibenzosuberenones as a new class of fluorophores: Application to fluoride sensing

Kocak R., Yildiz D., BOZKAYA U., DAŞTAN A., BOZDEMİR Ö. A.

TETRAHEDRON LETTERS , cilt.58, sa.30, ss.2981-2985, 2017 (SCI-Expanded, Scopus)

33. Charge-Transfer Complex of p-Aminodiphenylamine with Maleic Anhydride: Spectroscopic, Electrochemical, and Physical Properties

KARACA E., Can H., BOZKAYA U., Pekmez N.

CHEMPHYSCHEM , cilt.17, sa.13, ss.2056-2065, 2016 (SCI-Expanded, Scopus)

34. Analytic energy gradients for the coupled-cluster singles and doubles method with the density-fitting approximation

BOZKAYA U., Sherrill C. D.

JOURNAL OF CHEMICAL PHYSICS , cilt.144, sa.17, 2016 (SCI-Expanded, Scopus)

35. Orbital-optimized linearized coupled-cluster doubles with density-fitting and Cholesky decomposition approximations: an efficient implementation

PHYSICAL CHEMISTRY CHEMICAL PHYSICS , cilt.18, sa.16, ss.11362-11373, 2016 (SCI-Expanded, Scopus)

36. A noniterative asymmetric triple excitation correction for the density-fitted coupled-cluster singles and doubles method: Preliminary applications

JOURNAL OF CHEMICAL PHYSICS , cilt.144, sa.14, 2016 (SCI-Expanded, Scopus)

37. Orbital-Optimized MP3 and MP2.5 with Density-Fitting and Cholesky Decomposition Approximations

JOURNAL OF CHEMICAL THEORY AND COMPUTATION , cilt.12, sa.3, ss.1179-1188, 2016 (SCI-Expanded, Scopus)

38. A rare gamma-pyranopyrazole skeleton: design, one-pot synthesis and computational study

Ucuncu M., Canturk C., Karakus E., Zeybek H., BOZKAYA U., Soydas E., et al.

ORGANIC & BIOMOLECULAR CHEMISTRY , cilt.14, sa.31, ss.7490-7494, 2016 (SCI-Expanded, Scopus)

39. Assessment of the extended Koopmans' theorem for the chemical reactivity: Accurate computations of chemical potentials, chemical hardnesses, and electrophilicity indices

Yildiz D., Bozkaya U.

JOURNAL OF COMPUTATIONAL CHEMISTRY , cilt.37, sa.3, ss.345-353, 2016 (SCI-Expanded, Scopus)

40. 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

Bozkaya U., Sherrill C. D.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION , cilt.11, sa.4, ss.1564-1573, 2015 (SCI-Expanded, Scopus)

41. Orbital-optimized MP2.5 and its analytic gradients: Approaching CCSD(T) quality for noncovalent interactions

JOURNAL OF CHEMICAL PHYSICS , cilt.141, sa.20, 2014 (SCI-Expanded, Scopus)

42. Analytic Energy Gradients and Spin Multiplicities for Orbital-Optimized Second-Order Perturbation Theory with Density-Fitting Approximation: An Efficient Implementation

JOURNAL OF CHEMICAL THEORY AND COMPUTATION , cilt.10, sa.10, ss.4389-4399, 2014 (SCI-Expanded, Scopus)

43. Derivation of general analytic gradient expressions for density-fitted post-Hartree-Fock methods: An efficient implementation for the density-fitted second-order Moller-Plesset perturbation theory

JOURNAL OF CHEMICAL PHYSICS , cilt.141, sa.12, 2014 (SCI-Expanded, Scopus)

44. Orbital-Optimized Second-Order Perturbation Theory with Density-Fitting and Cholesky Decomposition Approximations: An Efficient Implementation

JOURNAL OF CHEMICAL THEORY AND COMPUTATION , cilt.10, sa.6, ss.2371-2378, 2014 (SCI-Expanded, Scopus)

45. Assessment of the Orbital-Optimized Coupled-Electron Pair Theory for Thermochemistry and Kinetics: Improving on CCSD and CEPA(

JOURNAL OF COMPUTATIONAL CHEMISTRY , cilt.35, sa.14, ss.1073-1081, 2014 (SCI-Expanded, Scopus)

46. Accurate Electron Affinities from the Extended Koopmans' Theorem Based on Orbital-Optimized Methods

JOURNAL OF CHEMICAL THEORY AND COMPUTATION , cilt.10, sa.5, ss.2041-2048, 2014 (SCI-Expanded, Scopus)

47. Accurate Open-Shell Noncovalent Interaction Energies from the Orbital-Optimized Moller-Plesset Perturbation Theory: Achieving CCSD Quality at the MP2 Level by Orbital Optimization

JOURNAL OF CHEMICAL THEORY AND COMPUTATION , cilt.9, sa.11, ss.4679-4683, 2013 (SCI-Expanded, Scopus)

48. The extended Koopmans' theorem for orbital-optimized methods: Accurate computation of ionization potentials

JOURNAL OF CHEMICAL PHYSICS , cilt.139, sa.15, 2013 (SCI-Expanded, Scopus)

49. Analytic energy gradients for the orbital-optimized third-order Moller-Plesset perturbation theory

Bozkaya U., Sherrill C. D.

JOURNAL OF CHEMICAL PHYSICS , cilt.139, sa.10, 2013 (SCI-Expanded, Scopus)

50. Orbital-optimized coupled-electron pair theory and its analytic gradients: Accurate equilibrium geometries, harmonic vibrational frequencies, and hydrogen transfer reactions

JOURNAL OF CHEMICAL PHYSICS , cilt.139, sa.5, 2013 (SCI-Expanded, Scopus)

51. Analytic energy gradients for the orbital-optimized second-order Moller-Plesset perturbation theory

Bozkaya U., Sherrill C. D.

JOURNAL OF CHEMICAL PHYSICS , cilt.138, sa.18, 2013 (SCI-Expanded, Scopus)

52. Assessment of Orbital-Optimized Third-Order Moller-Plesset Perturbation Theory and Its Spin-Component and Spin-Opposite Scaled Variants for Thermochemistry and Kinetics

JOURNAL OF CHEMICAL THEORY AND COMPUTATION , cilt.9, sa.3, ss.1452-1460, 2013 (SCI-Expanded, Scopus)

53. Novel phenomena for aggregation induced emission enhancement: highly fluorescent hydrophobic TPE-BODIPY couples in both organic and aqueous media

Baglan M., Ozturk S., Gur B., Meral K., Bozkaya U., BOZDEMİR Ö. A., et al.

RSC ADVANCES , cilt.3, sa.36, ss.15866-15874, 2013 (SCI-Expanded, Scopus)

54. Thermal Aromatizations of 2-Vinylmethylenecyclopropane and 3-Vinylcyclobutene

Bozkaya U., Schaefer H. F.

JOURNAL OF ORGANIC CHEMISTRY , cilt.77, sa.13, ss.5714-5723, 2012 (SCI-Expanded, Scopus)

55. Symmetric and asymmetric triple excitation corrections for the orbital-optimized coupled-cluster doubles method: Improving upon CCSD(T) and CCSD(T)(Lambda): Preliminary application

JOURNAL OF CHEMICAL PHYSICS , cilt.136, sa.20, 2012 (SCI-Expanded, Scopus)

56. The lowest-lying electronic singlet and triplet potential energy surfaces for the HNO-NOH system: Energetics, unimolecular rate constants, tunneling and kinetic isotope effects for the isomerization and dissociation reactions

Bozkaya U., Turney J. M., Yamaguchi Y., Schaefer H. F.

JOURNAL OF CHEMICAL PHYSICS , cilt.136, sa.16, 2012 (SCI-Expanded, Scopus)

57. Thermal Rearrangements of 1-Ethynyl-2-methylcyclopropane: A Computational Study

JOURNAL OF PHYSICAL CHEMISTRY A , cilt.116, sa.12, ss.3274-3281, 2012 (SCI-Expanded, Scopus)

58. Theoretical Study of Thermal Rearrangements of 1-Hexen-5-yne, 1,2,5-Hexatriene, and 2-Methylenebicyclo[2.1.0]pentane

JOURNAL OF ORGANIC CHEMISTRY , cilt.77, sa.5, ss.2337-2344, 2012 (SCI-Expanded, Scopus)

59. Potential Energy Surfaces for Rearrangements of Berson Trimethylenemethanes

JOURNAL OF PHYSICAL CHEMISTRY A , cilt.116, sa.9, ss.2309-2321, 2012 (SCI-Expanded, Scopus)

60. Thermal denitrogenation of 7-isopropylidene-2,3-diaza-norbornene: formation of substituted 3-methylene-(1,4)-pentadienes

PHYSICAL CHEMISTRY CHEMICAL PHYSICS , cilt.14, sa.41, ss.14282-14292, 2012 (SCI-Expanded, Scopus)

61. Dihydroxylation of olefins catalyzed by zeolite-confined osmium(0) nanoclusters: an efficient and reusable method for the preparation of 1,2-cis-diols

Metin O., Alp N. A., Akbayrak S., Bicer A., GÜLTEKİN M. S., ÖZKAR S., et al.

GREEN CHEMISTRY , cilt.14, sa.5, ss.1488-1492, 2012 (SCI-Expanded, Scopus)

62. Orbital-optimized third-order Moller-Plesset perturbation theory and its spin-component and spin-opposite scaled variants: Application to symmetry breaking problems

JOURNAL OF CHEMICAL PHYSICS , cilt.135, sa.22, 2011 (SCI-Expanded, Scopus)

63. Quadratically convergent algorithm for orbital optimization in the orbital-optimized coupled-cluster doubles method and in orbital-optimized second-order Moller-Plesset perturbation theory

Bozkaya U., Turney J. M., Yamaguchi Y., Schaefer H. F., Sherrill C. D.

JOURNAL OF CHEMICAL PHYSICS , cilt.135, sa.10, 2011 (SCI-Expanded, Scopus)

Hakemli Bilimsel Toplantılarda Yayımlanmış Bildiriler 5

1. Assessment of the Density-Fitted Equation-of-Motion Coupled-Cluster Singles and Doubles Method for Excitation Energies

Bozkaya T., ÜNAL A., BOZKAYA U.

25th International Workshop on Quantum Systems in Chemistry, Physics and Biology (QSCP 2022), Torun, Polonya, 19 Haziran 2022, (Özet Bildiri)

5. Anyonik Su Kümelerinin Denge Geometrilerinin, Bağlanma ve Dikey Elektron Koparılma Enerjilerinin Kuantum Kimyasal Yöntemlerle Yüksek Doğrulukta Hesaplanması