Exploring Dyson’s Orbitals and Their Electron Binding Energies for Conceptualizing Excited States from Response Methodology

How Beneficial Is the Explicit Account of Doubly-Excited Configurations in Linear Response Theory?

(2021) Yevhen Horbatenko et al.   Journal of Chemical Theory and Computation

Mixed-Reference Spin-Flip Time-Dependent Density Functional Theory (MRSF-TDDFT) as a Simple yet Accurate Method for Diradicals and Diradicaloids

(2021) Yevhen Horbatenko et al.   Journal of Chemical Theory and Computation

ΔSCF Dyson orbitals and pole strengths from natural ionization orbitals

(2021) Hassan Harb et al.   JOURNAL OF CHEMICAL PHYSICS

Optimization of Three State Conical Intersections by Adaptive Penalty Function Algorithm in Connection with the Mixed-Reference Spin-Flip Time-Dependent Density Functional Theory Method (MRSF-TDDFT)

(2021) Yong Su Baek et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Impact of the Dynamic Electron Correlation on the Unusually Long Excited-State Lifetime of Thymine

(2021) Woojin Park et al.   Journal of Physical Chemistry Letters

Fast and Accurate Computation of Nonadiabatic Coupling Matrix Elements Using the Truncated Leibniz Formula and Mixed-Reference Spin-Flip Time-Dependent Density Functional Theory

(2021) Seunghoon Lee et al.   Journal of Physical Chemistry Letters

Complete-active-space extended Koopmans theorem method

(2021) Ernest R. Davidson et al.   JOURNAL OF CHEMICAL PHYSICS

Computation of molecular ionization energies using an ensemble density functional theory method

(2020) Michael Filatov et al.   Journal of Chemical Theory and Computation

Eigenvalues of uncorrelated, density-difference matrices and the interpretation of Δ-self-consistent-field calculations

(2020) J. V. Ortiz et al.   JOURNAL OF CHEMICAL PHYSICS

Dyson-orbital concepts for description of electrons in molecules

(2020) J. V. Ortiz   JOURNAL OF CHEMICAL PHYSICS

From orbitals to observables and back

(2020) Anna I. Krylov   JOURNAL OF CHEMICAL PHYSICS

Computation of Molecular Electron Affinities Using an Ensemble Density Functional Theory Method

(2020) Michael Filatov et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Orbitals and Interpretation of Photoelectron Spectroscopy Experiments and (e,2e) Ionization Experiments

(2019) Donald G. Truhlar et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Efficient implementations of analytic energy gradient for mixed-reference spin-flip time-dependent density functional theory (MRSF-TDDFT)

(2019) Seunghoon Lee et al.   JOURNAL OF CHEMICAL PHYSICS

Conical Intersections in Organic Molecules: Benchmarking Mixed-Reference Spin–Flip Time-Dependent DFT (MRSF-TD-DFT) vs Spin–Flip TD-DFT

(2019) Seunghoon Lee et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Performance Analysis and Optimization of Mixed-Reference Spin-Flip Time-Dependent Density Functional Theory (MRSF-TDDFT) for Vertical Excitation Energies and Singlet–Triplet Energy Gaps

(2019) Yevhen Horbatenko et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Insight into the fluorescence quenching of Trp214 at HSA by the Dimetridazole ligand from simulation

(2018) Vladimir A. Pomogaev et al.   JOURNAL OF PHOTOCHEMISTRY AND PHOTOBIOLOGY A-CHEMISTRY

Accurate computation of X-ray absorption spectra with ionization potential optimized global hybrid functional

(2018) Yifan Jin et al.   JOURNAL OF CHEMICAL PHYSICS

Eliminating spin-contamination of spin-flip time dependent density functional theory within linear response formalism by the use of zeroth-order mixed-reference (MR) reduced density matrix

(2018) Seunghoon Lee et al.   JOURNAL OF CHEMICAL PHYSICS

Excited-State Spectra of Strongly Correlated Molecules from a Reduced-Density-Matrix Approach

(2018) S. Hemmatiyan et al.   Journal of Physical Chemistry Letters

Do Dyson Orbitals resemble canonical Hartree–Fock orbitals?

(2018) Manuel Díaz–Tinoco et al.   MOLECULAR PHYSICS

Natural molecular orbitals: limits of a Lowdin's conjecture

(2017) Nicolas Suaud et al.   MOLECULAR PHYSICS

The QTP family of consistent functionals and potentials in Kohn-Sham density functional theory

(2016) Yifan Jin et al.   JOURNAL OF CHEMICAL PHYSICS

High-resolution photoelectron spectra of the pyrimidine-type nucleobases

(2015) K. D. Fulfer et al.   JOURNAL OF CHEMICAL PHYSICS

Transition matrices and orbitals from reduced density matrix theory

(2015) Thibaud Etienne   JOURNAL OF CHEMICAL PHYSICS

Increasing the applicability of density functional theory. IV. Consequences of ionization-potential improved exchange-correlation potentials

(2014) Prakash Verma et al.   JOURNAL OF CHEMICAL PHYSICS

Spin-restricted ensemble-referenced Kohn-Sham method: basic principles and application to strongly correlated ground and excited states of molecules

(2014) Michael Filatov   Wiley Interdisciplinary Reviews-Computational Molecular Science

Progress in Time-Dependent Density-Functional Theory

(2012) M.E. Casida et al.   Annual Review of Physical Chemistry

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

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

Time-resolved photoelectron spectroscopy from first principles: Excited state dynamics of benzene

(2011) Alexis L. Thompson et al.   FARADAY DISCUSSIONS

Is a molecular orbital measurable by means of tomographic imaging?

(2011) J. F. Ogilvie   Foundations of Chemistry

Accurate molecular ionization potentials from the electron propagator

(2010) George D. Purvis et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

A generalization of the hartree-fock one-particle potential

(2010) Orville W. Day et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Aufbau derived from a unified treatment of occupation numbers in Hartree–Fock, Kohn–Sham, and natural orbital theories with the Karush–Kuhn–Tucker conditions for the inequality constraints ni≤1 and ni≥0

(2010) K. J. H. Giesbertz et al.   JOURNAL OF CHEMICAL PHYSICS

Electron invariants and excited state structural analysis for electronic transitions within CIS, RPA, and TDDFT models

(2009) A. V. Luzanov et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

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