All Stories

  1. Incorporating the effect of spin–orbit interaction in Auger decay spectra: Theory and examples

    Article • The Journal of Chemical Physics, September 2025, American Institute of Physics

    Anna Krylov

  2. Vibronic spectrum of pyrazine: New insights from multi-state-multi-mode simulations parameterized with equation-of-motion coupled-cluster methods

    Article • The Journal of Chemical Physics, August 2025, American Institute of Physics

    Anna Krylov

  3. The Auger spectrum of benzene

    Article • The Journal of Chemical Physics, January 2023, American Institute of Physics

    Anna Krylov

  4. Theory, implementation, and disappointing results for two-photon absorption cross sections within the doubly electron-attached equation-of-motion coupled-cluster framework

    Article • The Journal of Chemical Physics, January 2023, American Institute of Physics

    Kaushik Nanda, Anna Krylov

  5. Spin–orbit couplings within spin-conserving and spin-flipping time-dependent density functional theory: Implementation and benchmark calculations

    Article • The Journal of Chemical Physics, December 2022, American Institute of Physics

    Anna Krylov

  6. Software for the frontiers of quantum chemistry: An overview of developments in the Q-Chem 5 package

    Article • The Journal of Chemical Physics, August 2021, American Institute of Physics

    Anna Krylov, Dr. D. Vale Cofer-Shabica, Hugh Burton

  7. Equation-of-motion coupled-cluster method with double electron-attaching operators: Theory, implementation, and benchmarks

    Article • The Journal of Chemical Physics, March 2021, American Institute of Physics

    Anna Krylov

  8. Feshbach–Fano approach for calculation of Auger decay rates using equation-of-motion coupled-cluster wave functions. II. Numerical examples and benchmarks

    Article • The Journal of Chemical Physics, February 2021, American Institute of Physics

    Anna Krylov

  9. From orbitals to observables and back

    Article • The Journal of Chemical Physics, August 2020, American Institute of Physics

    Anna Krylov

  10. Effective Hamiltonians derived from equation-of-motion coupled-cluster wave functions: Theory and application to the Hubbard and Heisenberg Hamiltonians

    Article • The Journal of Chemical Physics, March 2020, American Institute of Physics

    Anna Krylov

  11. Extension of frozen natural orbital approximation to open-shell references: Theory, implementation, and application to single-molecule magnets

    Article • The Journal of Chemical Physics, January 2020, American Institute of Physics

    Anna Krylov

  12. Time-resolved near-edge X-ray absorption fine structure of pyrazine from electronic structure and nuclear wave packet dynamics simulations

    Article • The Journal of Chemical Physics, September 2019, American Institute of Physics

    Dr. Shota Tsuru, Anna Krylov

  13. General framework for calculating spin–orbit couplings using spinless one-particle density matrices: Theory and application to the equation-of-motion coupled-cluster wave functions

    Article • The Journal of Chemical Physics, July 2019, American Institute of Physics

    Anna Krylov

  14. Implementation of analytic gradients for CCSD and EOM-CCSD using Cholesky decomposition of the electron-repulsion integrals and their derivatives: Theory and benchmarks

    Article • The Journal of Chemical Physics, July 2019, American Institute of Physics

    Anna Krylov

  15. Perspective: Computational chemistry software and its advancement as illustrated through three grand challenge cases for molecular science

    Article • The Journal of Chemical Physics, November 2018, American Institute of Physics

    Anna Krylov, Cecilia Clementi