Characterizing metastable states beyond energies and lifetimes: Dyson orbitals and transition dipole moments

Complex basis functions revisited: Implementation with applications to carbon tetrafluoride and aromatic N-containing heterocycles within the static-exchange approximation

(2015) Alec F. White et al.   JOURNAL OF CHEMICAL PHYSICS

The benzene radical anion: A computationally demanding prototype for aromatic anions

(2015) Alexandre P. Bazante et al.   JOURNAL OF CHEMICAL PHYSICS

Erratum: “Complex absorbing potentials within EOM-CC family of methods: Theory, implementation, and benchmarks” [J. Chem. Phys. 141, 024102 (2014)]

(2015) Dmitry Zuev et al.   JOURNAL OF CHEMICAL PHYSICS

Restricted and unrestricted non-Hermitian Hartree-Fock: Theory, practical considerations, and applications to metastable molecular anions

(2015) Alec F. White et al.   JOURNAL OF CHEMICAL PHYSICS

Same but Different: Dipole-Stabilized Shape Resonances in CuF– and AgF–

(2015) Thomas-C. Jagau et al.   Journal of Physical Chemistry Letters

Photoelectron Wave Function in Photoionization: Plane Wave or Coulomb Wave?

(2015) Samer Gozem et al.   Journal of Physical Chemistry Letters

First-Principles Calculations of the Energy and Width of the 2Au Shape Resonance in p-Benzoquinone: A Gateway State for Electron Transfer

(2015) Alexander A. Kunitsa et al.   Journal of Physical Chemistry Letters

Complex absorbing potentials within EOM-CC family of methods: Theory, implementation, and benchmarks

(2014) Dmitry Zuev et al.   JOURNAL OF CHEMICAL PHYSICS

The best orbital and pair function for describing ionic and excited states on top of the exact ground state

(2014) Shachar Klaiman et al.   JOURNAL OF CHEMICAL PHYSICS

Assessment of Various Electronic Structure Methods for Characterizing Temporary Anion States: Application to the Ground State Anions of N2, C2H2, C2H4, and C6H6

(2014) Michael F. Falcetta et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Complex Absorbing Potential Equation-of-Motion Coupled-Cluster Method Yields Smooth and Internally Consistent Potential Energy Surfaces and Lifetimes for Molecular Resonances

(2014) Thomas-C. Jagau et al.   Journal of Physical Chemistry Letters

Advances in molecular quantum chemistry contained in the Q-Chem 4 program package

(2014) Yihan Shao et al.   MOLECULAR PHYSICS

The electron is a catalyst

(2014) Armido Studer et al.   Nature Chemistry

Real-valued continuum remover potential: An improved L2-stabilization method for the chemistry of electronic resonance states

(2013) Y. Sajeev   CHEMICAL PHYSICS LETTERS

Dissociative electron attachment to gas-phase N-methylformamide

(2013) M. Michele Dawley et al.   INTERNATIONAL JOURNAL OF MASS SPECTROMETRY

New implementation of high-level correlated methods using a general block tensor library for high-performance electronic structure calculations

(2013) Evgeny Epifanovsky et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

A Fresh Look at Resonances and Complex Absorbing Potentials: Density Matrix-Based Approach

(2013) Thomas-C. Jagau et al.   Journal of Physical Chemistry Letters

A One-Step Four-Bond-Breaking Reaction Catalyzed by an Electron

(2012) Daly Davis et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

CAP/SAC-CI method for calculating resonance states of metastable anions

(2012) Masahiro Ehara et al.   CHEMICAL PHYSICS LETTERS

Recent Advances in Wave Function-Based Methods of Molecular-Property Calculations

(2012) Trygve Helgaker et al.   CHEMICAL REVIEWS

Equation-of-motion coupled-cluster method for the study of shape resonance

(2012) Aryya Ghosh et al.   JOURNAL OF CHEMICAL PHYSICS

Calculating the Lifetimes of Metastable States with Complex Density Functional Theory

(2012) Yongxi Zhou et al.   Journal of Physical Chemistry Letters

Electron Impact Catalytic Dissociation: Two-Bond Breaking by a Low-Energy Catalytic Electron

(2011) Daly Davis et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Theoretical Study of Negative Molecular Ions

(2011) Jack Simons   Annual Review of Physical Chemistry

Density Functional Resonance Theory of Unbound Electronic Systems

(2011) Daniel L. Whitenack et al.   PHYSICAL REVIEW LETTERS

Threshold effects in I−⋅CH3CN and I−⋅H2O cluster anion detachment: The angular distribution as an indicator of electronic autodetachment

(2010) Foster Mbaiwa et al.   JOURNAL OF CHEMICAL PHYSICS

Cross sections and photoelectron angular distributions in photodetachment from negative ions using equation-of-motion coupled-cluster Dyson orbitals

(2009) C. Melania Oana et al.   JOURNAL OF CHEMICAL PHYSICS

Resonance Lifetimes from Complex Densities

(2009) Daniel L. Whitenack et al.   Journal of Physical Chemistry Letters

Low-energy electron-induced reactions in condensed matter

(2009) Christopher R. Arumainayagam et al.   SURFACE SCIENCE REPORTS

Equation-of-Motion Coupled-Cluster Methods for Open-Shell and Electronically Excited Species: The Hitchhiker's Guide to Fock Space

(2008) Anna I. Krylov   Annual Review of Physical Chemistry

Photoelectron imaging of negative ions

(2008) Andrei Sanov et al.   INTERNATIONAL REVIEWS IN PHYSICAL CHEMISTRY

Theory of autoionization and photoionization in two-electron spherical quantum dots

(2008) Y. Sajeev et al.   PHYSICAL REVIEW B