Sledovat
Uğur Bozkaya
Název
Citace
Citace
Rok
Psi4 1.1: An Open-Source Electronic Structure Program Emphasizing Automation, Advanced Libraries, and Interoperability
RM Parrish, LA Burns, DGA Smith, AC Simmonett, AE DePrince III, ...
Journal of chemical theory and computation 13 (7), 3185-3197, 2017
11992017
PSI4 1.4: Open-source software for high-throughput quantum chemistry
DGA Smith, LA Burns, AC Simmonett, RM Parrish, MC Schieber, ...
The Journal of chemical physics 152 (18), 2020
6562020
Quadratically convergent algorithm for orbital optimization in the orbital-optimized coupled-cluster doubles method and in orbital-optimized second-order Møller-Plesset …
U Bozkaya, JM Turney, Y Yamaguchi, HF Schaefer, CD Sherrill
The Journal of chemical physics 135 (10), 2011
1292011
Orbital-optimized second-order perturbation theory with density-fitting and cholesky decomposition approximations: An efficient implementation
U Bozkaya
Journal of Chemical Theory and Computation 10 (6), 2371-2378, 2014
712014
Orbital-optimized third-order Møller-Plesset perturbation theory and its spin-component and spin-opposite scaled variants: Application to symmetry breaking problems
U Bozkaya
The Journal of chemical physics 135 (22), 2011
632011
Orbital-optimized coupled-electron pair theory and its analytic gradients: Accurate equilibrium geometries, harmonic vibrational frequencies, and hydrogen transfer reactions
U Bozkaya, CD Sherrill
The Journal of chemical physics 139 (5), 2013
602013
Symmetric and asymmetric triple excitation corrections for the orbital-optimized coupled-cluster doubles method: Improving upon ccsd (t) and ccsd (t) λ: Preliminary application
U Bozkaya, HF Schaefer
The Journal of chemical physics 136 (20), 2012
602012
Analytic energy gradients for the orbital-optimized second-order Møller–Plesset perturbation theory
U Bozkaya, CD Sherrill
The Journal of Chemical Physics 138 (18), 2013
592013
Network structure and swelling behavior of poly (acrylamide/crotonic acid) hydrogels in aqueous salt solutions
T Çaykara, U Bozkaya, Ö Kantoğlu
Journal of Polymer Science Part B: Polymer Physics 41 (14), 1656-1664, 2003
562003
Transition Metal Cation−π Interactions: Complexes Formed by Fe2+, Co2+, Ni2+, Cu2+, and Zn2+ Binding with Benzene Molecules
CA Demircan, U Bozkaya
The Journal of Physical Chemistry A 121 (34), 6500-6509, 2017
512017
Analytic energy gradients for the coupled-cluster singles and doubles with perturbative triples method with the density-fitting approximation
U Bozkaya, CD Sherrill
The Journal of Chemical Physics 147 (4), 2017
482017
Orbital-optimized MP3 and MP2. 5 with density-fitting and Cholesky decomposition approximations
U Bozkaya
Journal of chemical theory and computation 12 (3), 1179-1188, 2016
482016
Derivation of general analytic gradient expressions for density-fitted post-Hartree-Fock methods: An efficient implementation for the density-fitted second-order Møller–Plesset …
U Bozkaya
The Journal of chemical physics 141 (12), 2014
472014
Novel phenomena for aggregation induced emission enhancement: highly fluorescent hydrophobic TPE-BODIPY couples in both organic and aqueous media
M Baglan, S Ozturk, B Gür, K Meral, U Bozkaya, OA Bozdemir, S Atılgan
RSC advances 3 (36), 15866-15874, 2013
462013
Analytic energy gradients for the coupled-cluster singles and doubles method with the density-fitting approximation
U Bozkaya, CD Sherrill
The Journal of Chemical Physics 144 (17), 2016
442016
The extended Koopmans' theorem for orbital-optimized methods: Accurate computation of ionization potentials
U Bozkaya
The Journal of Chemical Physics 139 (15), 2013
442013
Assessment of orbital-optimized third-order Møller–Plesset perturbation theory and its spin-component and spin-opposite scaled variants for thermochemistry and kinetics
E Soydaş, U Bozkaya
Journal of Chemical Theory and Computation 9 (3), 1452-1460, 2013
442013
Orbital-optimized MP2. 5 and its analytic gradients: Approaching CCSD (T) quality for noncovalent interactions
U Bozkaya, CD Sherrill
The Journal of chemical physics 141 (20), 2014
432014
Assessment of orbital-optimized MP2. 5 for thermochemistry and kinetics: Dramatic failures of standard perturbation theory approaches for aromatic bond dissociation energies …
E Soydas, U Bozkaya
Journal of Chemical Theory and Computation 11 (4), 1564-1573, 2015
402015
Analytic energy gradients and spin multiplicities for orbital-optimized second-order perturbation theory with density-fitting approximation: an efficient implementation
U Bozkaya
Journal of Chemical Theory and Computation 10 (10), 4389-4399, 2014
402014
Systém momentálně nemůže danou operaci provést. Zkuste to znovu později.
Články 1–20