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Physical Chemistry Chemical Physics, ISSN 1463-9076, 04/2016, Volume 18, Issue 16, pp. 11362 - 11373
An efficient implementation of the orbital-optimized linearized coupled-cluster double method with the density-fitting (DF-OLCCD) and Cholesky decomposition... 
Errors | Reduction | Approximation | Physical chemistry | Alkanes | Joining | Decomposition | Computational efficiency
Journal Article
Journal of Chemical Physics, ISSN 0021-9606, 12/2011, Volume 135, Issue 22, pp. 224103 - 224103-13
In this research, orbital-optimized third-order Møller-Plesset perturbation theory (OMP3) and its spin-component and spin-opposite scaled variants (SCS-OMP3... 
DIPOLE-MOMENT FUNCTIONS | MANY-BODY METHODS | WAVE-FUNCTIONS | CONFIGURATION-INTERACTION | CORRELATED MOLECULAR CALCULATIONS | POTENTIAL-ENERGY SURFACES | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | HARMONIC VIBRATIONAL FREQUENCIES | DOUBLES MODEL | GAUSSIAN-BASIS SETS | COUPLED-CLUSTER THEORY
Journal Article
Journal of Chemical Physics, ISSN 0021-9606, 10/2013, Volume 139, Issue 15, p. 154105
The extended Koopmans' theorem (EKT) provides a straightforward way to compute ionization potentials (IPs) from any level of theory, in principle. However, for... 
NONCOVALENT INTERACTION | FUNCTIONAL THEORY | MOLECULAR CALCULATIONS | PLESSET PERTURBATION-THEORY | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | ANALYTIC ENERGY DERIVATIVES | DOUBLES MODEL | ELECTRON PROPAGATOR THEORY | CORRELATED WAVE-FUNCTIONS | GAUSSIAN-BASIS SETS | COUPLED-CLUSTER THEORY
Journal Article
Journal of Chemical Theory and Computation, ISSN 1549-9618, 03/2016, Volume 12, Issue 3, pp. 1179 - 1188
Journal Article
Physical Chemistry Chemical Physics, ISSN 1463-9076, 4/2016, Volume 18, Issue 16, pp. 11362 - 11373
An efficient implementation of the orbital-optimized linearized coupled-cluster double method with the density-fitting (DF-OLCCD) and Cholesky decomposition... 
Journal Article
Journal of Computational Chemistry, ISSN 0192-8651, 03/2018, Volume 39, Issue 7, pp. 351 - 360
Efficient implementations of analytic gradients for the orbital‐optimized MP3 and MP2.5 and their standard versions with the density‐fitting approximation,... 
analytic gradients | MP3 | density‐fitting | MP2.5 | density-fitting | CORRELATED MOLECULAR CALCULATIONS | EXTENDED KOOPMANS THEOREM | PLESSET PERTURBATION-THEORY | RESOLUTION | CHEMISTRY, MULTIDISCIPLINARY | EXCITED-STATES | SPIN-COMPONENT | COUPLED-CLUSTER DOUBLES | NONCOVALENT INTERACTION ENERGIES | DERIVATIVES | GAUSSIAN-BASIS SETS
Journal Article
Journal of Chemical Physics, ISSN 0021-9606, 09/2013, Volume 139, Issue 10, p. 104116
Analytic energy gradients for the orbital-optimized third-order Moller-Plesset perturbation theory (OMP3) [U. Bozkaya, J. Chem. Phys. 135, 224103 (2011)] are... 
MANY-BODY METHODS | SPIN-COMPONENT | THERMAL REARRANGEMENTS | CORRELATED MOLECULAR CALCULATIONS | EQUILIBRIUM STRUCTURE | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | HARTREE-FOCK | ANHARMONIC-FORCE FIELD | GAUSSIAN-BASIS SETS | COUPLED-CLUSTER THEORY | SYMMETRY-BREAKING
Journal Article
Journal of Chemical Theory and Computation, ISSN 1549-9618, 06/2014, Volume 10, Issue 6, pp. 2371 - 2378
An efficient implementation of the orbital-optimized second-order perturbation theory with the density-fitting (DF-OMP2) and Cholesky decomposition (CD-OMP2)... 
WAVE-FUNCTIONS | SPIN-COMPONENT | CORRELATED MOLECULAR CALCULATIONS | INTERACTION ENERGIES | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | DOUBLES MODEL | RESPONSE THEORY | CONFIGURATION-INTERACTION LIMIT | GAUSSIAN-BASIS SETS | MP2 | COUPLED-CLUSTER THEORY
Journal Article
Journal of Chemical Theory and Computation, ISSN 1549-9618, 10/2014, Volume 10, Issue 10, pp. 4389 - 4399
An efficient implementation of analytic energy gradients and spin multiplicities for the density-fitted orbital-optimized second-order perturbation theory... 
INTEGRALS | WAVE-FUNCTIONS | THERMAL REARRANGEMENTS | THERMOCHEMISTRY | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | DOUBLES MODEL | BASIS-SETS | COMPONENT | DERIVATIVES | MP2 | COUPLED-CLUSTER THEORY
Journal Article
Journal of Chemical Theory and Computation, ISSN 1549-9618, 05/2014, Volume 10, Issue 5, pp. 2041 - 2048
The extended Koopmans’ theorem (EKT) provides a systematic way to compute electron affinities (EAs) from any level of theory. Although, it is widely applied to... 
WAVE-FUNCTIONS | THERMAL REARRANGEMENTS | IONIZATION-POTENTIALS | CORRELATED MOLECULAR CALCULATIONS | PLESSET PERTURBATION-THEORY | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CORRELATION-ENERGY | CHEMISTRY, PHYSICAL | DOUBLES MODEL | BRUECKNER ORBITALS | GAUSSIAN-BASIS SETS | COUPLED-CLUSTER THEORY
Journal Article
Journal Article
Journal of Endocrinological Investigation, ISSN 0391-4097, 3/2019, Volume 42, Issue 3, pp. 303 - 312
Insulin-like peptide 5 (INSL5) is a gut peptide hormone that is a member of relaxin/insulin superfamily. Growing evidence implicates the crucial role of the... 
Polycystic ovary syndrome | Body mass index | Medicine & Public Health | Insulin-like peptide 5 | Metabolic Diseases | Carotid intima media thickness | Insulin resistance | Medicine/Public Health, general | Endocrinology | HOMEOSTASIS | 3 INSL3 | CORPORA-LUTEA | PREVALENCE | FACTOR-3 | GLUCOSE | FOLLICLES | ENDOCRINOLOGY & METABOLISM | RESISTANCE | EXPRESSION | THICKNESS
Journal Article
The Journal of Chemical Physics, ISSN 0021-9606, 03/2018, Volume 148, Issue 12, p. 124307
Journal Article
The Journal of Physical Chemistry A, ISSN 1089-5639, 05/2018, Volume 122, Issue 17, pp. 4375 - 4380
The accurate computation of ionization potentials (IPs), within 0.10 eV, is one of the most challenging problems in modern computational chemistry. The... 
ANALYTIC ENERGY GRADIENTS | ORBITAL-OPTIMIZED MP3 | PERTURBATION-THEORY | EFFICIENT IMPLEMENTATION | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | ELECTRON-AFFINITIES | BASIS-SETS | CHOLESKY DECOMPOSITION APPROXIMATIONS | DENSITY-FITTING APPROXIMATION | CORRELATED WAVE-FUNCTIONS | COUPLED-CLUSTER THEORY
Journal Article
Journal of Chemical Theory and Computation, ISSN 1549-9618, 04/2015, Volume 11, Issue 4, pp. 1564 - 1573
An assessment of orbital-optimized MP2.5 (OMP2.5) [Bozkaya, U.; Sherrill, C. D. J. Chem. Phys. 2014, 141, 204105] for thermochemistry and kinetics is... 
WAVE-FUNCTIONS | MOLECULAR CALCULATIONS | SPIN | AB-INITIO | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | DOUBLES MODEL | NONCOVALENT INTERACTION ENERGIES | GRADIENTS | BASIS-SET CONVERGENCE | GAUSSIAN-BASIS SETS | CCSD
Journal Article
Journal of Computational Chemistry, ISSN 0192-8651, 01/2016, Volume 37, Issue 3, pp. 345 - 353
The extended Koopmans' theorem (EKT) provides a straightforward way to compute ionization potentials and electron affinities from any level of theory. Although... 
reactivity | EKT | electrophilicity | Reactivity | Electrophilicity | ENERGY | CORRELATED MOLECULAR CALCULATIONS | ELECTRON PROPAGATOR THEORY | CHEMISTRY, MULTIDISCIPLINARY | PERTURBATION-THEORY | WAVE-FUNCTIONS | IONIZATION-POTENTIALS | ABSOLUTE HARDNESS | EQUATION | GAUSSIAN-BASIS SETS | DENSITY-MATRICES | Hardness | Ionization | Analysis
Journal Article