Doç. Dr. Uğur BOZKAYA

1. 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)

2. 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

Soydas E., BOZKAYA U.

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

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

BOZKAYA U., Sherrill C. D.

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

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

BOZKAYA U.

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

5. 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

BOZKAYA U.

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

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

Bozkaya U.

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

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

Soydas E., BOZKAYA U.

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

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

Bozkaya U.

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

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

Soydas E., BOZKAYA U.

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

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

Bozkaya U.

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

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

Bozkaya U.

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

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

Bozkaya U., Sherrill C. D.

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

13. 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)

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

Soydas E., BOZKAYA U.

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

15. 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)

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

BOZKAYA U., ÖZKAN İ.

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

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

BOZKAYA U., Schaefer H. F.

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

18. 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)

22. 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)

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

BOZKAYA U., ÖZKAN İ.

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

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

Bozkaya U.

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

25. 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)

26. The ten chemically transparent dinitronaphthalene isomers and their radical anions

Bozkaya U., Schaefer H. F.

MOLECULAR PHYSICS , cilt.108, ss.2491-2509, 2010 (SCI-Expanded, Scopus)

Doç. Dr. Uğur BOZKAYA

Yayınlar & Eserler

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

2. 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

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

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

5. 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

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

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

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

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

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

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

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

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

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

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

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

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

18. 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

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

20. Potential Energy Surfaces for Rearrangements of Berson Trimethylenemethanes

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

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

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

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

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

26. The ten chemically transparent dinitronaphthalene isomers and their radical anions

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