We are a theoretical quantum chemistry group at the Ohio State University. Research in our group aims to develop new theoretical methods for the simulations of light-induced and non-equilibrium processes in chemical systems with complex electronic structure.



  • May 22, 2024: MR-ADC study of transient X-ray photoelectron spectra along the Fe(CO)5 photodissociation is out in Physical Chemistry Chemical Physics!
  • May 22, 2024: Our study of spin contamination in algebraic diagrammatic construction theory of electronic excitations is out in the Journal of Chemical Physics!
  • May 14, 2024: A new preprint describing the efficient implementation of multireference algebraic diagrammatic construction theory for simulating core-ionized states and X-ray photoelectron spectra is out on arXiv. We showcase the capabilities of MR-ADC methods by applying them to substituted ferrocene complexes and azobenzene molecules with ~ 1500 molecular orbitals.
  • May 13, 2023: Congratulations to Nicholas Chiang for passing his first-year oral exam!
  • May 8, 2024: Many thanks to WATOC for recognizing our group’s work with the 2024 Dirac Medal! Congratulations to the group members, past and present! Looking forward to attending WATOC 2025 in Oslo next year!
  • May 3, 2024: Congratulations to Donna Odhiambo who was selected to receive the 2024-2025 Obey Scholarship!
  • April 24, 2024: Congratulations to Terry Stahl who successfully passed his defense today and became the third Ph.D. of our group!
  • April 9, 2024: In a new preprint, we present a formulation and implementation of QDNEVPT2 with consistent second-order treatment of spin–orbit coupling and dynamic correlation, which allows to compute accurate zero-field splittings with low computational cost.
  • March 11, 2024: Our study of spin contamination in ADC for electronic excitations of open-shell molecules has been posted on arXiv! We show that spin contamination can affect the accuracy of ADC excitation energies, oscillator strengths, and spectra.
  • February 26, 2024: New preprint describing the MR-ADC study of core-ionized states and XPS spectra of Fe(CO)5 and its photodissociation products has just appeared on arXiv! This work was led by our summer 2023 NSF Spectroscopy REU undergraduate student Nick Gaba from the College of Wooster!
  • February 23, 2024: Our collaboration paper with the Watkins’ group is out in J. Mat. Chem. C!
  • January 22, 2024: First preprint of 2024: review of the Dyall Hamiltonian theories is out on arXiv!
  • December 14, 2023: A huge welcome to three new group members: Iris Woodward (undergraduate senior), James Serna (Biophysics graduate student), and Nicholas Chiang (Chemistry graduate student)!
  • August 18, 2023: Congratulations to Ilia Mazin who successfully defended his Ph.D. today and became the second Ph.D. of the Sokolov lab!
  • August 4, 2023: Another successful collaboration paper with the Zhang lab (OSU) on investigating spin-crossover dicopper nitrosyl oxo complexes just came out in the Journal of American Chemical Society!
  • July 7, 2023: New paper presenting MR-ADC for core excitations and X-ray absorption spectra is out in the Journal of Chemical Theory and Computation!
  • May 16, 2023: Our review of algebraic diagrammatic construction theory (ADC) for simulating charged excitations is out in the Journal of Chemical Theory and Computation! We start with a brief overview of the theory, describe the capabilities of ADC methods, and discuss recent findings about their accuracy.
  • May 9, 2023: A preprint of our paper describing an implementation and benchmark of MR-ADC for core-excited states and X-ray absorption spectra is now available on ArXiv.
  • May 8, 2023: Congratulations to Donna Odhiambo for passing her first-year oral exam!!!
  • April 4, 2023: Collaboration paper with Robert Baker’s group (OSU) on elucidating the excited-state electronic structure of CuO came out in the Journal of Physical Chemistry Letters!
  • March 6, 2023: Our group’s perspective on recent developments and current state of ADC for charged excitations was just posted on ArXiv!
  • January 18, 2023: Our collaboration paper with Shiyu Zhang’s group (OSU) just came out in Chemical Science and is in open access!
  • January 4, 2023: Our first paper of 2023 on simulating spin–orbit coupling with quasidegenerate NEVPT2 just came out in the special issue of Journal of Physical Chemistry A!

News Archive

Open Positions

Postdoctoral Researcher

Our group is always seeking for motivated and qualified postdoctoral scholars interested to perform research on the development of accurate electronic structure methods for simulating excited states, efficient theories for spectroscopic properties of strongly correlated molecules and materials, new methods for X-ray spectroscopies, as well as efficient approaches for incorporating relativistic and vibronic effects.

Ph.D. in theoretical/computational/quantum chemistry or physics is required. Significant experience in the development of electronic structure methodology and C/C++/Python programming is highly desirable.

If you are interested in joining our group as a postdoc, please send your CV to: sokolov.8 [at] osu [dot] edu.

Prospective Students

Our group is looking for highly enthusiastic and motivated graduate and undergraduate students interested in developing and applying computational methods to study the electronic and spectroscopic properties of molecules and materials with complex electronic structure.  Prospective graduate students are encouraged to apply to the Ohio State University Ph.D. program in Chemistry or Chemical Physics. Interested undergraduate students are encouraged to contact Dr. Alexander Sokolov about the possibility of performing research in our lab.

Recent Selected Publications