Prof.Dr. UĞUR BOZKAYA

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, ss.6889-6898, 2020 (SCI İndekslerine Giren Dergi)

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

EŞSİZ S., BOZKAYA U.

JOURNAL OF ORGANIC CHEMISTRY, cilt.85, ss.10136-10142, 2020 (SCI İndekslerine Giren Dergi)

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, 2020 (SCI İndekslerine Giren Dergi)

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

ÜNAL A. , BOZKAYA U.

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, cilt.120, 2020 (SCI İndekslerine Giren Dergi)

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, 2020 (SCI İndekslerine Giren Dergi)

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, 2020 (SCI İndekslerine Giren Dergi)

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, ss.441-449, 2020 (SCI İndekslerine Giren Dergi)

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?

BOZKAYA U.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION, cilt.15, ss.4415-4429, 2019 (SCI İndekslerine Giren Dergi)

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 İndekslerine Giren Dergi)

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, ss.554-558, 2019 (SCI İndekslerine Giren Dergi)

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, ss.4375-4380, 2018 (SCI İndekslerine Giren Dergi)

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

BOZKAYA U.

JOURNAL OF COMPUTATIONAL CHEMISTRY, cilt.39, ss.351-360, 2018 (SCI İndekslerine Giren Dergi)

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

ÜNAL A. , BOZKAYA U.

JOURNAL OF CHEMICAL PHYSICS, cilt.148, 2018 (SCI İndekslerine Giren Dergi)

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

Demircan C. A. , BOZKAYA U.

JOURNAL OF PHYSICAL CHEMISTRY A, cilt.121, ss.6500-6509, 2017 (SCI İndekslerine Giren Dergi)

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, ss.3185-3197, 2017 (SCI İndekslerine Giren Dergi)

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, 2017 (SCI İndekslerine Giren Dergi)

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, ss.2981-2985, 2017 (SCI İndekslerine Giren Dergi)

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

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

CHEMPHYSCHEM, cilt.17, ss.2056-2065, 2016 (SCI İndekslerine Giren Dergi)

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, 2016 (SCI İndekslerine Giren Dergi)

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

BOZKAYA U.

JOURNAL OF CHEMICAL PHYSICS, cilt.144, 2016 (SCI İndekslerine Giren Dergi)

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

BOZKAYA U.

PHYSICAL CHEMISTRY CHEMICAL PHYSICS, cilt.18, ss.11362-11373, 2016 (SCI İndekslerine Giren Dergi)

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

BOZKAYA U.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION, cilt.12, ss.1179-1188, 2016 (SCI İndekslerine Giren Dergi)

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, ss.7490-7494, 2016 (SCI İndekslerine Giren Dergi)

Prof.Dr. UĞUR BOZKAYA

Yayınlar & Eserler

SCI, SSCI ve AHCI İndekslerine Giren Dergilerde Yayınlanan Makaleler

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

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

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

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

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

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

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

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?

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

Aza-Nazarov Cyclization Reactions via Anion Exchange Catalysis

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

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

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

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

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

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

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

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

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

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

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

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

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