The extended Koopmans' theorem for orbital-optimized methods: Accurate computation of ionization potentials

MP2.5 and MP2.X: Approaching CCSD(T) Quality Description of Noncovalent Interaction at the Cost of a Single CCSD Iteration

(2013) Robert Sedlak et al.   CHEMPHYSCHEM

Rigorously extensive orbital-invariant renormalized perturbative triples corrections from quasi-variational coupled cluster theory

(2013) James B. Robinson et al.   JOURNAL OF CHEMICAL PHYSICS

Analytic energy gradients for the orbital-optimized third-order Møller–Plesset perturbation theory

(2013) Uğur Bozkaya   JOURNAL OF CHEMICAL PHYSICS

Orbital-optimized coupled-electron pair theory and its analytic gradients: Accurate equilibrium geometries, harmonic vibrational frequencies, and hydrogen transfer reactions

(2013) Uğur Bozkaya et al.   JOURNAL OF CHEMICAL PHYSICS

Analytic energy gradients for the orbital-optimized second-order Møller–Plesset perturbation theory

(2013) Uğur Bozkaya et al.   JOURNAL OF CHEMICAL PHYSICS

Assessment of Orbital-Optimized Third-Order Møller–Plesset Perturbation Theory and Its Spin-Component and Spin-Opposite Scaled Variants for Thermochemistry and Kinetics

(2013) Emine Soydaş et al.   Journal of Chemical Theory and Computation

The one-electron picture in the Piris natural orbital functional 5 (PNOF5)

(2013) Mario Piris et al.   THEORETICAL CHEMISTRY ACCOUNTS

Symmetric and asymmetric triple excitation corrections for the orbital-optimized coupled-cluster doubles method: Improving upon CCSD(T) and CCSD(T)Λ: Preliminary application

(2012) Uğur Bozkaya et al.   JOURNAL OF CHEMICAL PHYSICS

The extended Koopmans’ theorem: Vertical ionization potentials from natural orbital functional theory

(2012) Mario Piris et al.   JOURNAL OF CHEMICAL PHYSICS

Benchmark Quasi-Variational Coupled Cluster Calculations of Multiple Bond Breaking

(2012) James B. Robinson et al.   Journal of Chemical Theory and Computation

Thermal Aromatizations of 2-Vinylmethylenecyclopropane and 3-Vinylcyclobutene

(2012) Uğur Bozkaya et al.   JOURNAL OF ORGANIC CHEMISTRY

Theoretical Study of Thermal Rearrangements of 1-Hexen-5-yne, 1,2,5-Hexatriene, and 2-Methylenebicyclo[2.1.0]pentane

(2012) Uğur Bozkaya et al.   JOURNAL OF ORGANIC CHEMISTRY

Potential Energy Surfaces for Rearrangements of Berson Trimethylenemethanes

(2012) Uǧur Bozkaya et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Thermal Rearrangements of 1-Ethynyl-2-methylcyclopropane: A Computational Study

(2012) Uğur Bozkaya et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Thermal denitrogenation of 7-isopropylidene-2,3-diaza-norbornene: formation of substituted 3-methylene-(1,4)-pentadienes

(2012) Uğur Bozkaya et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

The performance of MP2.5 and MP2.X methods for nonequilibrium geometries of molecular complexes

(2012) Kevin E. Riley et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Electron propagator theory: an approach to prediction and interpretation in quantum chemistry

(2012) Joseph Vincent Ortiz   Wiley Interdisciplinary Reviews-Computational Molecular Science

An orbital-invariant and strictly size extensive post-Hartree-Fock correlation functional

(2011) Christian Kollmar et al.   JOURNAL OF CHEMICAL PHYSICS

Orbital-optimized third-order Møller-Plesset perturbation theory and its spin-component and spin-opposite scaled variants: Application to symmetry breaking problems

(2011) Uğur Bozkaya   JOURNAL OF CHEMICAL PHYSICS

Quadratically convergent algorithm for orbital optimization in the orbital-optimized coupled-cluster doubles method and in orbital-optimized second-order Møller-Plesset perturbation theory

(2011) Uğur Bozkaya et al.   JOURNAL OF CHEMICAL PHYSICS

Psi4: an open-source ab initio electronic structure program

(2011) Justin M. Turney et al.   Wiley Interdisciplinary Reviews-Computational Molecular Science

Correlated ab Initio Spin Densities for Larger Molecules: Orbital-Optimized Spin-Component-Scaled MP2 Method

(2010) Simone Kossmann et al.   JOURNAL OF PHYSICAL CHEMISTRY A

The ten chemically transparent dinitronaphthalene isomers and their radical anions

(2010) Uğur Bozkaya et al.   MOLECULAR PHYSICS

Scaled MP3 Non-Covalent Interaction Energies Agree Closely with Accurate CCSD(T) Benchmark Data

(2009) Michal Pitoňák et al.   CHEMPHYSCHEM

Exact ionization potentials from wavefunction asymptotics: The extended Koopmans’ theorem, revisited

(2009) Diederik Vanfleteren et al.   JOURNAL OF CHEMICAL PHYSICS

Validity of the Extended Koopmans’ Theorem

(2009) Matthias Ernzerhof   Journal of Chemical Theory and Computation

Assessment of Orbital-Optimized, Spin-Component Scaled Second-Order Many-Body Perturbation Theory for Thermochemistry and Kinetics

(2009) Frank Neese et al.   Journal of Chemical Theory and Computation

Exploration of density functional methods for one-electron reduction potential of nitrobenzenes

(2009) Roman I. Zubatyuk et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Violations of N-representability from spin-unrestricted orbitals in Møller–Plesset perturbation theory and related double-hybrid density functional theory

(2009) Westin Kurlancheek et al.   MOLECULAR PHYSICS

The role of orbital transformations in coupled-pair functionals

(2009) Christian Kollmar et al.   THEORETICAL CHEMISTRY ACCOUNTS