Metrikler
Yayın
73
Açık Erişim
9
Eğitim Bilgileri
2004 - 2011
2004 - 2011Bütünleşik Doktora
Orta Doğu Teknik Üniversitesi, Fen Bilimleri Enstitüsü, Kimya, Türkiye
1999 - 2003
1999 - 2003Lisans
Gazi Üniversitesi, Fen-Edebiyat Fakültesi, Kimya Bölümü, Türkiye
Yabancı Diller
C1 İleri
C1 İleriİngilizce
Araştırma Alanları
Kimya
Fizikokimya
Hesapsal Kimya
Kuantum Mekaniği
Temel Bilimler
Akademik Faaliyetlere Dayalı Araştırma Alanları
Avesis Araştırma Alanları
WoS Araştırma Alanları
Scopus Araştırma Alanları
Akademik Ünvanlar / Görevler
2020 - Devam Ediyor
2020 - Devam EdiyorProf. Dr.
Hacettepe Üniversitesi, Fen Fakültesi, Kimya Bölümü
2015 - 2020
2015 - 2020Doç. Dr.
Hacettepe Üniversitesi, Fen Fakültesi, Kimya Bölümü
2014 - 2015
2014 - 2015Doç. Dr.
Atatürk Üniversitesi, Fen Fakültesi, Kimya Bölümü
2011 - 2014
2011 - 2014Yrd. Doç. Dr.
Atatürk Üniversitesi, Fen Fakültesi, Kimya Bölümü
Yönetimsel Görevler
2012 - 2014
2012 - 2014Bölüm Başkan Yardımcısı
Atatürk Üniversitesi, Fen Fakültesi, Kimya Bölümü
2013 - 2013
2013 - 2013Mevlana Değişim Programı Kurum Koordinatörü
Atatürk Üniversitesi, Fen Fakültesi, Kimya Bölümü
Akademi Dışı Deneyim
2012 - 2013
2012 - 2013Visiting Professor
Georgia Institue of Technology, Visiting Professor
2004 - 2011
2004 - 2011Aras. Gor.
O.D.T.U., Aras. Gor.
2009 - 2010
2009 - 2010Visiting Researcher
University of Georgia, Visiting Researcher
Yönetilen Tezler
2015
2015Yüksek Lisans
Optimize orbitalli möller-plesset pertürbasyon ve eşleşmiş elektron çiftleri teorilerinin termokimya ve kinetiğe uygulamaları
BOZKAYA U.
E.SOYDAŞ(Öğrenci)
Makaleler
Tümü (66)
SCI-E, SSCI, AHCI (66)
SCI-E, SSCI, AHCI, ESCI (66)
Scopus (66)
2025
20251. Reduction of 2-phenyl-3a,4,7,7a-tetrahydro-1H-isoindole-1,3(2H)-dione with NaBH4: Investigation of exo-selectivity and reaction mechanism via theoretical computations
GÜNDOĞDU Ö., Atalay A., Turhan P., ANIL B., ŞAHİN E., BOZKAYA U., et al.
JOURNAL OF MOLECULAR STRUCTURE
, cilt.1319, 2025 (SCI-Expanded, Scopus)
2024
20242. Equation-of-motion orbital-optimized coupled-cluster doubles method with the density-fitting approximation: An efficient implementation
Ünal A., Bozkaya U.
JOURNAL OF COMPUTATIONAL CHEMISTRY
, cilt.45, ss.2969-2978, 2024 (SCI-Expanded, Scopus)
2024
20243. Equation-of-motion regularized orbital-optimized second-order perturbation theory with the density-fitting approximation
Unal A., BOZKAYA U.
JOURNAL OF CHEMICAL PHYSICS
, cilt.161, sa.11, 2024 (SCI-Expanded, Scopus)
2022
20224. Linear-Scaling Systematic Molecular Fragmentation Approach for Perturbation Theory and Coupled-Cluster Methods
Bozkaya U., Ermis B.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
, cilt.18, sa.9, ss.5349-5359, 2022 (SCI-Expanded, Scopus)
2022
20225. Regio- and stereo-chemical ring-opening reactions of the 2,3-epoxy alcohol derivative with nucleophiles: Explanation of the structures and C-2 selectivity supported by theoretical computations
GÜNDOĞDU Ö., Atalay A., Celebioglu N., ANIL B., ŞAHİN E., Sanli-Mohamed G., et al.
JOURNAL OF MOLECULAR STRUCTURE
, cilt.1264, 2022 (SCI-Expanded, Scopus)
2022
20226. Accurate property prediction by second order perturbation theory: The REMP and OO-REMP hybrids
Behnle S., Richter R., Voelkl L., Idzko P., Foerstner A., BOZKAYA U., et al.
JOURNAL OF CHEMICAL PHYSICS
, cilt.157, sa.10, 2022 (SCI-Expanded, Scopus)
2022
20227. Bay- and peri-functionalized donor-acceptor perylene monoimides via nitration and nucleophilic substitution/reduction pathway
Altas A., Gultekin D. D., Acar M., Cucu E., Karatay A., Elmali A., et al.
MATERIALS TODAY CHEMISTRY
, cilt.24, 2022 (SCI-Expanded, Scopus)
2022
20228. Efficient Implementation of Equation-of-Motion Coupled-Cluster Singles and Doubles Method with the Density-Fitting Approximation: An Enhanced Algorithm for the Particle-Particle Ladder Term
ÜNAL A., BOZKAYA U.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
, cilt.18, sa.3, ss.1489-1500, 2022 (SCI-Expanded, Scopus)
2022
20229. 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)
2022
202210. 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)
2021
202111. 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)
2021
202112. 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)
2021
202113. Molint 1.0: A framework for the computation of molecular integrals and their derivatives for density-fitted methods
BOZKAYA U.
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
, cilt.121, sa.11, 2021 (SCI-Expanded, Scopus)
2020
202014. 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)
2020
202015. 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)
2020
202016. 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)
2020
202017. 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)
2020
202018. 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)
2020
202019. 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, sa.7, 2020 (SCI-Expanded, Scopus)
2020
202020. 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)
2020
202021. 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)
2020
202022. 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)
2019
201923. 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, sa.8, ss.4415-4429, 2019 (SCI-Expanded, Scopus)
2019
201924. 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)
2019
201925. 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)
2018
201826. 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)
2018
201827. Anionic water pentamer and hexamer clusters: An extensive study of structures and energetics
ÜNAL A., BOZKAYA U.
JOURNAL OF CHEMICAL PHYSICS
, cilt.148, sa.12, 2018 (SCI-Expanded, Scopus)
2018
201828. 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, sa.7, ss.351-360, 2018 (SCI-Expanded, Scopus)
2017
201729. 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, sa.34, ss.6500-6509, 2017 (SCI-Expanded, Scopus)
2017
201730. 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)
2017
201731. 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)
2017
201732. 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)
2016
201633. 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)
2016
201634. 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)
2016
201635. Orbital-optimized linearized coupled-cluster doubles with density-fitting and Cholesky decomposition approximations: an efficient implementation
BOZKAYA U.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
, cilt.18, sa.16, ss.11362-11373, 2016 (SCI-Expanded, Scopus)
2016
201636. 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, sa.14, 2016 (SCI-Expanded, Scopus)
2016
201637. Orbital-Optimized MP3 and MP2.5 with Density-Fitting and Cholesky Decomposition Approximations
BOZKAYA U.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
, cilt.12, sa.3, ss.1179-1188, 2016 (SCI-Expanded, Scopus)
2016
201638. 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)
2016
201639. 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)
2015
201540. 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)
2014
201441. 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)
2014
201442. 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)
2014
201443. 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)
2014
201444. 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)
2014
201445. 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)
2014
201446. 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)
2013
201347. 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)
2013
201348. 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)
2013
201349. 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)
2013
201350. 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)
2013
201351. 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)
2013
201352. 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)
2013
201353. 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)
2012
201254. 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)
2012
201255. 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)
2012
201256. 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)
2012
201257. Thermal Rearrangements of 1-Ethynyl-2-methylcyclopropane: A Computational Study
Bozkaya U., ÖZKAN İ.
JOURNAL OF PHYSICAL CHEMISTRY A
, cilt.116, sa.12, ss.3274-3281, 2012 (SCI-Expanded, Scopus)
2012
201258. Theoretical Study of Thermal Rearrangements of 1-Hexen-5-yne, 1,2,5-Hexatriene, and 2-Methylenebicyclo[2.1.0]pentane
Bozkaya U., ÖZKAN İ.
JOURNAL OF ORGANIC CHEMISTRY
, cilt.77, sa.5, ss.2337-2344, 2012 (SCI-Expanded, Scopus)
2012
201259. Potential Energy Surfaces for Rearrangements of Berson Trimethylenemethanes
Bozkaya U., ÖZKAN İ.
JOURNAL OF PHYSICAL CHEMISTRY A
, cilt.116, sa.9, ss.2309-2321, 2012 (SCI-Expanded, Scopus)
2012
201260. 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)
2012
201261. 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)
2011
201162. 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)
2011
201163. 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)
2010
201064. The barrier height, unimolecular rate constant, and lifetime for the dissociation of HN2
Bozkaya U., Turney J. M., Yamaguchi Y., Schaefer H. F.
JOURNAL OF CHEMICAL PHYSICS
, cilt.132, sa.6, 2010 (SCI-Expanded, Scopus)
2010
201065. 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)
2003
200366. Network structure and swelling behavior of poly(acrylamide/crotonic acid) hydrogels in aqueous salt solutions
Caykara T., Bozkaya U., Kantoglu O.
JOURNAL OF POLYMER SCIENCE PART B-POLYMER PHYSICS
, cilt.41, sa.14, ss.1656-1664, 2003 (SCI-Expanded, Scopus)
Hakemli Bilimsel Toplantılarda Yayımlanmış Bildiriler
2022
20221. 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)
2020
20202. Equation-of-Motion Orbital-Optimized Second-Order Perturbation Theory with The Density-Fitting Approximation
ÜNAL A., BOZKAYA U.
13th Chemical Physics Congress, Elazığ, Türkiye, 15 - 16 Ekim 2020, (Özet Bildiri)
2018
20183. State-of-the-Art Computations of Vertical Ionization Potentials with the Extended Koopmans
ÜNAL A., BOZKAYA U.
12th Chemical Physics Congress, Safranbolu, Safranbolu, Türkiye, 12 - 13 Ekim 2018, (Özet Bildiri)
2017
20174. Anyonik Su Kümelerinin Yapıları ve Enerjilerinin Kuantum Kimyasal Yöntemlerle Yüksek Doğrulukta Hesaplanması
ÜNAL A., BOZKAYA U.
3. Hesaplamalı Kimya Kongresi, Ankara, Türkiye, 12 - 14 Ekim 2017, (Özet Bildiri)
2017
20175. Anyonik Su Kümelerinin Denge Geometrilerinin, Bağlanma ve Dikey Elektron Koparılma Enerjilerinin Kuantum Kimyasal Yöntemlerle Yüksek Doğrulukta Hesaplanması
ÜNAL A., BOZKAYA U.
6. Fiziksel Kimya Kongresi, Zonguldak, Türkiye, 15 Mayıs 2017 - 18 Nisan 2024, (Özet Bildiri)
Desteklenen Projeler
2020 - 2023
2020 - 2023Yüksek Seviyeli Coupled-Cluster Yöntemlerini Temel Alan Yüksek Doğruluktaki Ab Initio Moleküler Dinamik Simülasyon Yöntemlerinin Geliştirilmesi ve Büyük Ölçekli Moleküler İyonik Kümelerin Simülasyonlarına Uygulanması
TÜBİTAK - AB COST Projesi
Bozkaya U. (Yürütücü)
2019 - 2022
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TÜBİTAK Projesi , 1001 - Bilimsel ve Teknolojik Araştırma Projelerini Destekleme Programı
Bozkaya U. (Yürütücü)
2016 - 2018
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Yükseköğretim Kurumları Destekli Proje , BAP Diğer
BOZKAYA U. (Yürütücü), Ünal A.
2016 - 2017
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BOZKAYA U. (Yürütücü)