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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/10.10…

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/1jBbcEsf5qfAs

Our group had a great time at MWTCC in UW–Madison (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!

Our new perspective article in JCIM & JCTC Journals is out! We discuss the need for multireference treatment in photoprocesses of biological systems. Arpan Choudhury Supriyo Santra Journal of Chemical Theory and Computation 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 paper on efficient implementation of MR-ADC for core-ionized states and X-ray photoelectron spectra is out in the special issue of The Journal of Physical Chemistry A! pubs.acs.org/doi/10.1021/ac…

A new paper from The Sokolov Lab and Carlos Eduardo de Moura 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…

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

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

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…

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…

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

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…

One week before applications are due!

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…

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

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

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…

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…

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