List of works - Uğur Bozkaya

A noniterative asymmetric triple excitation correction for the density-fitted coupled-cluster singles and doubles method: Preliminary applications

scientific article

A rare γ-pyranopyrazole skeleton: design, one-pot synthesis and computational study

scientific article published on 13 July 2016

Accurate Electron Affinities from the Extended Koopmans' Theorem Based on Orbital-Optimized Methods.

scientific article published in May 2014

Accurate Open-Shell Noncovalent Interaction Energies from the Orbital-Optimized Møller-Plesset Perturbation Theory: Achieving CCSD Quality at the MP2 Level by Orbital Optimization

scientific article published on 25 October 2013

An anomalous addition of chlorosulfonyl isocyanate to a carbonyl group: the synthesis of ((3aS,7aR,E)-2-ethyl-3-oxo-2,3,3a,4,7,7a-hexahydro-1H-isoindol-1-ylidene)sulfamoyl chloride

scientific article published on 16 April 2019

Analytic Energy Gradients and Spin Multiplicities for Orbital-Optimized Second-Order Perturbation Theory with Density-Fitting Approximation: An Efficient Implementation

scientific article published on 01 October 2014

Analytic energy gradients for orbital-optimized MP3 and MP2.5 with the density-fitting approximation: An efficient implementation

scientific article

Analytic energy gradients for the coupled-cluster singles and doubles method with the density-fitting approximation.

scientific article published in May 2016

Analytic energy gradients for the coupled-cluster singles and doubles with perturbative triples method with the density-fitting approximation

scientific article

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

scientific article published in May 2013

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

scientific article published in September 2013

Anionic water pentamer and hexamer clusters: An extensive study of structures and energetics

scientific article published on 01 March 2018

Assessment of Orbital-Optimized MP2.5 for Thermochemistry and Kinetics: Dramatic Failures of Standard Perturbation Theory Approaches for Aromatic Bond Dissociation Energies and Barrier Heights of Radical Reactions

scientific article published on 04 March 2015

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

scientific article published on 19 February 2013

Assessment of the extended Koopmans' theorem for the chemical reactivity: Accurate computations of chemical potentials, chemical hardnesses, and electrophilicity indices.

scientific article published on 13 October 2015

Assessment of the orbital-optimized coupled-electron pair theory for thermochemistry and kinetics: improving on CCSD and CEPA(1)

scientific article published on 26 March 2014

Aza-Nazarov Cyclization Reactions via Anion Exchange Catalysis

scientific article published on 08 January 2019

Charge-Transfer Complex of p-Aminodiphenylamine with Maleic Anhydride: Spectroscopic, Electrochemical, and Physical Properties.

scientific article published on 16 March 2016

Conformational Characterization of Polyelectrolyte Oligomers and Their Noncovalent Complexes Using Ion Mobility-Mass Spectrometry

scientific article published on 03 January 2020

Derivation of general analytic gradient expressions for density-fitted post-Hartree-Fock methods: an efficient implementation for the density-fitted second-order Møller-Plesset perturbation theory

scientific article published in September 2014

Efficient Implementation of Equation-of-Motion Coupled-Cluster Singles and Doubles Method with the Density-Fitting Approximation: An Enhanced Algorithm for the Particle–Particle Ladder Term

scientific article published on 02 February 2022

Efficient Implementation of the Second-Order Quasidegenerate Perturbation Theory with Density-Fitting and Cholesky Decomposition Approximations: Is It Possible To Use Hartree-Fock Orbitals for a Multiconfigurational Perturbation Theory?

scientific article published on 01 August 2019

Efficient and automated computation of accurate molecular geometries using focal-point approximations to large-basis coupled-cluster theory

scientific article published on 01 March 2020

Energy and analytic gradients for the orbital-optimized coupled-cluster doubles method with the density-fitting approximation: An efficient implementation

scientific article published on 01 December 2020

Orbital-Optimized MP3 and MP2.5 with Density-Fitting and Cholesky Decomposition Approximations

scientific article published on 17 February 2016

Orbital-Optimized Second-Order Perturbation Theory with Density-Fitting and Cholesky Decomposition Approximations: An Efficient Implementation.

scientific article published in June 2014

Orbital-optimized MP2.5 and its analytic gradients: approaching CCSD(T) quality for noncovalent interactions.

scientific article published in November 2014

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

scientific article published in August 2013

Orbital-optimized linearized coupled-cluster doubles with density-fitting and Cholesky decomposition approximations: an efficient implementation.

scientific article published in April 2016

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

scientific article published in December 2011

Potential energy surfaces for rearrangements of Berson trimethylenemethanes

scientific article published on 22 February 2012

Psi4 1.1: An Open-Source Electronic Structure Program Emphasizing Automation, Advanced Libraries, and Interoperability

scientific article

Psi4 1.4: Open-source software for high-throughput quantum chemistry

scientific article published on 01 May 2020

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

scientific article published in September 2011

State-Of-The-Art Computations of Vertical Electron Affinities with the Extended Koopmans’ Theorem Integrated with the CCSD(T) Method

scientific article published on 02 November 2021

State-of-the-Art Computations of Vertical Ionization Potentials with the Extended Koopmans' Theorem Integrated with the CCSD(T) Method.

scientific article

State-of-the-art computations of dipole moments using analytic gradients of high-level density-fitted coupled-cluster methods with focal-point approximations

scientific article published on 14 December 2019

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

scientific article published in May 2012

The barrier height, unimolecular rate constant, and lifetime for the dissociation of HN(2).

scientific article

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

scientific article published in October 2013

The lowest-lying electronic singlet and triplet potential energy surfaces for the HNO-NOH system: energetics, unimolecular rate constants, tunneling and kinetic isotope effects for the isomerization and dissociation reactions.

scientific article published in April 2012

Theoretical study of thermal rearrangements of 1-hexen-5-yne, 1,2,5-hexatriene, and 2-methylenebicyclo[2.1.0]pentane.

scientific article published on 16 February 2012

Thermal aromatizations of 2-vinylmethylenecyclopropane and 3-vinylcyclobutene.

scientific article published on 7 June 2012

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

scientific article published in November 2012

Thermal rearrangements of 1-ethynyl-2-methylcyclopropane: a computational study

scientific article published on 15 March 2012

Transition Metal Cation-π Interactions: Complexes Formed by Fe2+, Co2+, Ni2+, Cu2+, and Zn2+ Binding with Benzene Molecules.

scientific article published on 8 August 2017

List of works by Uğur Bozkaya

A noniterative asymmetric triple excitation correction for the density-fitted coupled-cluster singles and doubles method: Preliminary applications

A rare γ-pyranopyrazole skeleton: design, one-pot synthesis and computational study

Accurate Electron Affinities from the Extended Koopmans' Theorem Based on Orbital-Optimized Methods.

Accurate Open-Shell Noncovalent Interaction Energies from the Orbital-Optimized Møller-Plesset Perturbation Theory: Achieving CCSD Quality at the MP2 Level by Orbital Optimization

An anomalous addition of chlorosulfonyl isocyanate to a carbonyl group: the synthesis of ((3aS,7aR,E)-2-ethyl-3-oxo-2,3,3a,4,7,7a-hexahydro-1H-isoindol-1-ylidene)sulfamoyl chloride

Analytic Energy Gradients and Spin Multiplicities for Orbital-Optimized Second-Order Perturbation Theory with Density-Fitting Approximation: An Efficient Implementation

Analytic energy gradients for orbital-optimized MP3 and MP2.5 with the density-fitting approximation: An efficient implementation

Analytic energy gradients for the coupled-cluster singles and doubles method with the density-fitting approximation.

Analytic energy gradients for the coupled-cluster singles and doubles with perturbative triples method with the density-fitting approximation

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

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

Anionic water pentamer and hexamer clusters: An extensive study of structures and energetics

Assessment of Orbital-Optimized MP2.5 for Thermochemistry and Kinetics: Dramatic Failures of Standard Perturbation Theory Approaches for Aromatic Bond Dissociation Energies and Barrier Heights of Radical Reactions

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

Assessment of the extended Koopmans' theorem for the chemical reactivity: Accurate computations of chemical potentials, chemical hardnesses, and electrophilicity indices.

Assessment of the orbital-optimized coupled-electron pair theory for thermochemistry and kinetics: improving on CCSD and CEPA(1)

Aza-Nazarov Cyclization Reactions via Anion Exchange Catalysis

Charge-Transfer Complex of p-Aminodiphenylamine with Maleic Anhydride: Spectroscopic, Electrochemical, and Physical Properties.

Conformational Characterization of Polyelectrolyte Oligomers and Their Noncovalent Complexes Using Ion Mobility-Mass Spectrometry

Derivation of general analytic gradient expressions for density-fitted post-Hartree-Fock methods: an efficient implementation for the density-fitted second-order Møller-Plesset perturbation theory

Efficient Implementation of Equation-of-Motion Coupled-Cluster Singles and Doubles Method with the Density-Fitting Approximation: An Enhanced Algorithm for the Particle–Particle Ladder Term

Efficient Implementation of the Second-Order Quasidegenerate Perturbation Theory with Density-Fitting and Cholesky Decomposition Approximations: Is It Possible To Use Hartree-Fock Orbitals for a Multiconfigurational Perturbation Theory?

Efficient and automated computation of accurate molecular geometries using focal-point approximations to large-basis coupled-cluster theory

Energy and analytic gradients for the orbital-optimized coupled-cluster doubles method with the density-fitting approximation: An efficient implementation

Orbital-Optimized MP3 and MP2.5 with Density-Fitting and Cholesky Decomposition Approximations

Orbital-Optimized Second-Order Perturbation Theory with Density-Fitting and Cholesky Decomposition Approximations: An Efficient Implementation.

Orbital-optimized MP2.5 and its analytic gradients: approaching CCSD(T) quality for noncovalent interactions.

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

Orbital-optimized linearized coupled-cluster doubles with density-fitting and Cholesky decomposition approximations: an efficient implementation.

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

Potential energy surfaces for rearrangements of Berson trimethylenemethanes

Psi4 1.1: An Open-Source Electronic Structure Program Emphasizing Automation, Advanced Libraries, and Interoperability

Psi4 1.4: Open-source software for high-throughput quantum chemistry

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

State-Of-The-Art Computations of Vertical Electron Affinities with the Extended Koopmans’ Theorem Integrated with the CCSD(T) Method

State-of-the-Art Computations of Vertical Ionization Potentials with the Extended Koopmans' Theorem Integrated with the CCSD(T) Method.

State-of-the-art computations of dipole moments using analytic gradients of high-level density-fitted coupled-cluster methods with focal-point approximations

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

The barrier height, unimolecular rate constant, and lifetime for the dissociation of HN(2).

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

The lowest-lying electronic singlet and triplet potential energy surfaces for the HNO-NOH system: energetics, unimolecular rate constants, tunneling and kinetic isotope effects for the isomerization and dissociation reactions.

Theoretical study of thermal rearrangements of 1-hexen-5-yne, 1,2,5-hexatriene, and 2-methylenebicyclo[2.1.0]pentane.

Thermal aromatizations of 2-vinylmethylenecyclopropane and 3-vinylcyclobutene.

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

Thermal rearrangements of 1-ethynyl-2-methylcyclopropane: a computational study

Transition Metal Cation-π Interactions: Complexes Formed by Fe2+, Co2+, Ni2+, Cu2+, and Zn2+ Binding with Benzene Molecules.