about
Psi4 1.1: An Open-Source Electronic Structure Program Emphasizing Automation, Advanced Libraries, and Interoperability.Assessment of Orbital-Optimized Third-Order Møller-Plesset Perturbation Theory and Its Spin-Component and Spin-Opposite Scaled Variants for Thermochemistry and Kinetics.Accurate Open-Shell Noncovalent Interaction Energies from the Orbital-Optimized Møller-Plesset Perturbation Theory: Achieving CCSD Quality at the MP2 Level by Orbital Optimization.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.The barrier height, unimolecular rate constant, and lifetime for the dissociation of HN(2).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 with perturbative triples method with the density-fitting approximation.Charge-Transfer Complex of p-Aminodiphenylamine with Maleic Anhydride: Spectroscopic, Electrochemical, and Physical Properties.Transition Metal Cation-π Interactions: Complexes Formed by Fe2+, Co2+, Ni2+, Cu2+, and Zn2+ Binding with Benzene Molecules.Symmetric and asymmetric triple excitation corrections for the orbital-optimized coupled-cluster doubles method: improving upon CCSD(T) and CCSD(T)(Λ): preliminary application.Analytic energy gradients for the coupled-cluster singles and doubles method with the density-fitting approximation.Assessment of the extended Koopmans' theorem for the chemical reactivity: Accurate computations of chemical potentials, chemical hardnesses, and electrophilicity indices.Orbital-optimized MP2.5 and its analytic gradients: approaching CCSD(T) quality for noncovalent interactions.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.Accurate Electron Affinities from the Extended Koopmans' Theorem Based on Orbital-Optimized Methods.The extended Koopmans' theorem for orbital-optimized methods: accurate computation of ionization potentials.Orbital-optimized coupled-electron pair theory and its analytic gradients: accurate equilibrium geometries, harmonic vibrational frequencies, and hydrogen transfer reactions.Thermal denitrogenation of 7-isopropylidene-2,3-diaza-norbornene: formation of substituted 3-methylene-(1,4)-pentadienes.Thermal aromatizations of 2-vinylmethylenecyclopropane and 3-vinylcyclobutene.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.Orbital-optimized third-order Møller-Plesset perturbation theory and its spin-component and spin-opposite scaled variants: application to symmetry breaking problems.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 Ionization Potentials with the Extended Koopmans' Theorem Integrated with the CCSD(T) Method.Orbital-Optimized Second-Order Perturbation Theory with Density-Fitting and Cholesky Decomposition Approximations: An Efficient Implementation.A noniterative asymmetric triple excitation correction for the density-fitted coupled-cluster singles and doubles method: Preliminary applications.Orbital-optimized linearized coupled-cluster doubles with density-fitting and Cholesky decomposition approximations: an efficient implementation.A rare γ-pyranopyrazole skeleton: design, one-pot synthesis and computational studyPotential energy surfaces for rearrangements of Berson trimethylenemethanesThermal rearrangements of 1-ethynyl-2-methylcyclopropane: a computational studyAssessment 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 ReactionsAnalytic Energy Gradients and Spin Multiplicities for Orbital-Optimized Second-Order Perturbation Theory with Density-Fitting Approximation: An Efficient ImplementationOrbital-Optimized MP3 and MP2.5 with Density-Fitting and Cholesky Decomposition ApproximationsAssessment of the orbital-optimized coupled-electron pair theory for thermochemistry and kinetics: improving on CCSD and CEPA(1)Anionic water pentamer and hexamer clusters: An extensive study of structures and energeticsConformational Characterization of Polyelectrolyte Oligomers and Their Noncovalent Complexes Using Ion Mobility-Mass SpectrometryEfficient and automated computation of accurate molecular geometries using focal-point approximations to large-basis coupled-cluster theoryState-of-the-art computations of dipole moments using analytic gradients of high-level density-fitted coupled-cluster methods with focal-point approximationsEfficient 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?
P50
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P50
description
researcher ORCID ID = 0000-0002-5203-2210
@en
wetenschapper
@nl
name
Uğur Bozkaya
@ast
Uğur Bozkaya
@en
Uğur Bozkaya
@nl
type
label
Uğur Bozkaya
@ast
Uğur Bozkaya
@en
Uğur Bozkaya
@nl
prefLabel
Uğur Bozkaya
@ast
Uğur Bozkaya
@en
Uğur Bozkaya
@nl
P31
P496
0000-0002-5203-2210