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Uğur Bozkaya
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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
9492017
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), 184108, 2020
2292020
Quadratically convergent algorithm for orbital optimization in the orbital-optimized coupled-cluster doubles method and in orbital-optimized second-order M°ller-Plessetá…
U Bozkaya, JM Turney, Y Yamaguchi, HF Schaefer III, CD Sherrill
The Journal of chemical physics 135 (10), 104103, 2011
1132011
Orbital-optimized third-order M°ller-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), 224103, 2011
572011
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), 054104, 2013
552013
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
532014
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 III
The Journal of Chemical Physics 136 (20), 204114, 2012
532012
Analytic energy gradients for the orbital-optimized second-order M°ller–Plesset perturbation theory
U Bozkaya, CD Sherrill
The Journal of Chemical Physics 138 (18), 184103, 2013
512013
Network structure and swelling behavior of poly (acrylamide/crotonic acid) hydrogels in aqueous salt solutions
T ăaykara, U Bozkaya, Í Kantoğlu
Journal of Polymer Science Part B: Polymer Physics 41 (14), 1656-1664, 2003
502003
Novel phenomena for aggregation induced emission enhancement: highly fluorescent hydrophobic TPE-BODIPY couples in both organic and aqueous media
M Baglan, S Ozturk, B GŘr, K Meral, U Bozkaya, OA Bozdemir, S Atılgan
RSC advances 3 (36), 15866-15874, 2013
452013
Derivation of general analytic gradient expressions for density-fitted post-Hartree-Fock methods: An efficient implementation for the density-fitted second-order M°ller–Plessetá…
U Bozkaya
The Journal of chemical physics 141 (12), 124108, 2014
422014
The extended Koopmans' theorem for orbital-optimized methods: Accurate computation of ionization potentials
U Bozkaya
The Journal of Chemical Physics 139 (15), 154105, 2013
422013
Assessment of orbital-optimized third-order M°ller–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
382013
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), 044104, 2017
372017
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
372016
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), 204105, 2014
362014
The barrier height, unimolecular rate constant, and lifetime for the dissociation of
U Bozkaya, JM Turney, Y Yamaguchi, HF Schaefer III
The Journal of chemical physics 132 (6), 064308, 2010
362010
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), 174103, 2016
332016
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
322014
Dihydroxylation of olefins catalyzed by zeolite-confined osmium (0) nanoclusters: an efficient and reusable method for the preparation of 1, 2-cis-diols
Í Metin, NA Alp, S Akbayrak, A Bišer, MS GŘltekin, S Ízkar, U Bozkaya
Green Chemistry 14 (5), 1488-1492, 2012
312012
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