| 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 | 1158 | 2017 |
| 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 | 581 | 2020 |
| 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 | 127 | 2011 |
| 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 | 70 | 2014 |
| 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 | 62 | 2011 |
| 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 | 60 | 2012 |
| 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 | 59 | 2013 |
| 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 | 59 | 2013 |
| 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 | 56 | 2003 |
| 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 | 48 | 2016 |
| 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 | 47 | 2017 |
| 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 | 46 | 2017 |
| 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 | 46 | 2014 |
| 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 | 46 | 2013 |
| 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 | 44 | 2013 |
| 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 | 43 | 2014 |
| The extended Koopmans' theorem for orbital-optimized methods: Accurate computation of ionization potentials U Bozkaya The Journal of Chemical Physics 139 (15), 2013 | 43 | 2013 |
| 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 | 40 | 2016 |
| 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 | 40 | 2014 |
| The barrier height, unimolecular rate constant, and lifetime for the dissociation of HN2 U Bozkaya, JM Turney, Y Yamaguchi, HF Schaefer The Journal of chemical physics 132 (6), 2010 | 40 | 2010 |
