The Sokolov Lab

Our latest paper on simulating core-ionized states and X-ray photoelectron spectra of solids is out in J Phys Chem A: pubs.acs.org/doi/10.1021/ac…

New preprint: implementation and benchmark of periodic algebraic diagrammatic construction theory to compute the core-ionized states and X-ray photoelectron spectra of crystalline materials. arxiv.org/abs/2505.05805

@kaunlao Congratulations!!!

Happy to share that I have received the Young Investigator Award at the 64th Sanibel Symposium, the largest annual conference for Theoreticians. This award recognizes one early-career faculty member in the field each year, and I am honored to be selected!

Our paper describing single- and multireference algebraic diagrammatic construction theory of charged excitations with consistent treatment of spin–orbit coupling and dynamic correlation is out in @jctc_papers : pubs.acs.org/doi/full/10.10…

Our paper describing an implementation of ADC with polarizable embedding for simulating ionized states in realistic environments is out in a special issue of JPCA: pubs.acs.org/doi/full/10.10…

Happy New Year everyone! New preprint from our group is out on arXiv: "Two-Component Algebraic Diagrammatic Construction Theory of Charged Excitations With Consistent Treatment of Spin-Orbit Coupling and Dynamic Correlation" arxiv.org/abs/2412.18542

@kaunlao @NSF @VCU @VCUChemistry @VCUCHS Congratulations!!!

Thrilled to share that I’ve been awarded the @NSF CAREER award for our work on integrating Grassmannians with electronic structure theory! Grateful for the incredible support from my students, colleagues, and @VCU. Thank you! 🙏 @VCUChemistry @VCUCHS

New preprint "Simulating Ionized States in Realistic Chemical Environments With Algebraic Diagrammatic Construction Theory and Polarizable Embedding" is out on arXiv arxiv.org/abs/2411.10550

Our department, together with the Department of Physics, has an opening for an Endowed Professorship in Chemical Physics! Applications are due on November 1, 2024. osu.wd1.myworkdayjobs.com/OSUCareers/job…

One week before applications are due!

Interested in applying to a Ph.D. program in physical chemistry? Our department is organizing a webinar with talks from faculty and Q&A session about graduate school. Date & time: October 8, 6 - 7 pm EDT. Register here: osu.zoom.us/webinar/regist…

Come be my colleague!! @OSU_CBC has searches in both organic and physical (theoretical) chemistry! Physical: osu.wd1.myworkdayjobs.com/OSUCareers/job… Organic: osu.wd1.myworkdayjobs.com/OSUCareers/job…

Our department has a junior faculty opening in theoretical chemistry! Outstanding applicants in all areas of theoretical chemistry will be considered. osu.wd1.myworkdayjobs.com/OSUCareers/job…

The 90th volume of "Advances in Quantum Chemistry" featuring our review chapter "Multireference perturbation theories based on the Dyall Hamiltonian" is finally out! sciencedirect.com/science/articl…

It was great to host Ivan Popov from Washington State University who gave an excellent seminar about his group’s work on actinide compounds!

Congratulations to Terry Stahl and Rajat Majumder who became Ph.D. #3 an #4 from our group!

A new paper from @SokolovLab and @carlosevmoura reporting an efficient implementation of MR-ADC for core-ionized states that allows to simulated XPS spectra for large molecules (~1500+ orbitals)! pubs.acs.org/doi/full/10.10…

Our paper on efficient implementation of MR-ADC for core-ionized states and X-ray photoelectron spectra is out in the special issue of @JPhysChem A! pubs.acs.org/doi/10.1021/ac…

Our student Donna presented her work at the recent NOBCChE conference at Wayne State in Detroit, MI!

Our group had a great time at MWTCC in @UWMadison (mwtcc54.chem.wisc.edu) last week! Undergraduate student Peter and graduate students Abdelrahman and Donna presented posters. Our rising second-year graduate student James gave a talk, for which he received an award!