Metrikler
Yayın
26
Makaleler
Tümü (26)
SCI-E, SSCI, AHCI (26)
SCI-E, SSCI, AHCI, ESCI (26)
Scopus (26)
2016
20161. 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
20152. 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
20143. 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
20144. 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
20145. 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
20146. 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
20147. 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
20148. 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
20139. 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
201310. 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
201311. 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
201312. 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
201313. 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
201314. 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
201315. 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
201216. 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
201217. 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
201218. 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
201219. 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
201220. 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
201221. 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
201222. 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)
2012
201223. 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)
2011
201124. 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
201125. 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
201026. 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)
Desteklenen Projeler
2015 - 2015
2015 - 2015GEC?İS? METALİ BİLES?İKLERİNİN ELEKTRONİK YAPILARI VE TERMOKİMYASAL O?ZELLİKLERİ I?C?İN ORBİTAL RELAKSASYON ETKİLERİNİN ARAS?TIRILMASI
Yükseköğretim Kurumları Destekli Proje , BAP Araştırma Projesi
BOZKAYA U. (Yürütücü)
2013 - 2015
2013 - 2015YOĞUNLUK FİT EDİLMİŞ EŞLEŞMİŞ ELEKTRON ÇİFTLERİ TEORİSİNİN GELİŞTİRİLMESİ, BÜYÜK ÖLÇEKLİ, ETKİN VE PARALEL PROGRAMLANMASI VE MOLEKÜLLER ARASI ETKİLEŞİMLERE UYGULANMASI
Yükseköğretim Kurumları Destekli Proje , BAP Güdümlü
BOZKAYA U. (Yürütücü)
2012 - 2014
2012 - 2014OPTİMİZE ORBİTALLİ İKİNCİ DERECEDEN MOLLER -PLESSET PERTURBASYON TEORİSİ VE SPİN BİLEŞENLERİ ÖLÇEKLENDİRİLMİŞ TÜREVLERİNİN MOLEKÜLLER ARASI ETKİLEŞİMLERE UYGULAMALARI
Yükseköğretim Kurumları Destekli Proje , BAP Araştırma Projesi
BOZKAYA U. (Yürütücü)