Theoretical quantum chemistry group at the Ohio State University.
Columbus, OH
Joined November 2017
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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/acs…
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
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/10.102…
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/10.102…
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
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/OS…
One week before applications are due!
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/OS…
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/register…
The Sokolov Lab retweeted
Come be my colleague!!
@OSU_CBC has searches in both organic and physical (theoretical) chemistry!
Physical:
osu.wd1.myworkdayjobs.com/OS…
Organic:
osu.wd1.myworkdayjobs.com/OS…
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/OS…
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/ar…
It was great to host Ivan Popov from Washington State University who gave an excellent seminar about his group’s work on actinide compounds!
Thanks to Alexander Sokolov for the invitation to give a seminar at the Chemistry & Biochemistry department at Ohio State University.
It was also great to learn about QDNEVPT2 and MR-ADC methods from the excellent grad students at @SokolovLab
The Sokolov Lab retweeted
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/10.102…
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/acs…
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!
Interested in learning about the Dyall Hamiltonian, N-electron valence perturbation theory, or MR-ADC? Review of these topics is out as a book chapter in Adv. Quant. Chem. The following link provides free access in the next 50 days: authors.elsevier.com/a/1jBbc…
Our paper describing a formulation of quasidegenerate N-electron valence second-order perturbation theory with consistent treatment of spin–orbit coupling and dynamic correlation is out in @jctc_papers ! pubs.acs.org/doi/full/10.102…