November 14, 2022: Our group’s preprint describing new approaches for simulating spin–orbit coupling in multireference systems based on quasidegenerate N-electron valence perturbation theory is out on arXiv. Check it out!
September 9, 2022: Undergraduate student Peter Qu joins our group. Welcome, Peter!
August 17, 2022: Samragni’s paper describing the first implementation of non-Dyson ADC for solids is out in JCTC!
August 1, 2022: Terry’s paper investigating the spin contamination in ADC calculations of charged excitations just came out in JCP!
July 1, 2022: Our group collected three poster prizes out of nine presented at the Molecular Quantum Mechanics 2022 conference (MQM2022). Congratulations to Carlos de Moura, Rajat Majumder, and Samragni Banerjee! Keep up the great work!
June 1, 2022: Congratulations to Samragni Banerjee who successfully defended her dissertation today and became the first Ph.D. of the Sokolov group!
May 30, 2022: Our new preprint describing an implementation and applications of algebraic diagrammatic construction theory to charged excitations in solids just appear on arXiv!
April 29, 2022: Wondering if spin contamination can affect the accuracy of calculations using algebraic diagrammatic construction theory? Our new preprint has all of the answers!
March 25, 2022: Registration and abstract submission are now open for the 52nd Midwest Theoretical Chemistry Conference (MWTCC) that will take place at the Ohio State campus in Columbus, OH, on June 2 – 4, 2022. Abstracts can be submitted on the conference website.
March 23, 2022: We published a correction to our recent PCCP paper – the single-reference ADC (SR-ADC) calculations were missing some excitations that were included in MR-ADC. No conclusions are affected, the correction just shifts the SR-ADC peaks in the XPS spectra uniformly to lower energies.
March 3, 2022: Our recent paper on simulating X-ray photoelectron spectra with strong electron correlation was selected as a PCCP HOT article, and is FREE to access until May 2022!
February 16, 2022: Congratulations to our graduate student Samragni Banerjee who was selected to receive the Zerner Graduate Student Award in theoretical chemistry at the Sanibel Symposium!
December 2, 2021: A new preprint from our group describing an implementation and applications of MR-ADC for X-ray photoelectron spectra of strongly-correlated molecules appeared on arXiv. Check it out!
October 20, 2021: Congratulations to Samragni for being selected to give one of the 10 in-person talks in the Dow graduate student research symposium on November 5, 2021!
August 13, 2021: Congratulations to Abdelrahman Ahmed for passing his candidacy exam and becoming the Ph.D. candidate!
July 12, 2021: The MR-ADC story continues! Our new preprint about the development of the extended second-order MR-ADC for electronic excitations just came out on arXiv.
June 7, 2021: Congratulations to Rajat Majumder for passing his candidacy exam and becoming the Ph.D. candidate!
May 12, 2021: Congratulations to Terry Stahl for passing his candidacy exam and becoming the Ph.D. candidate!
April 7, 2021: Congratulations to our undergraduate student Yichen Fan who just accepted an offer to start graduate school at Duke University this Fall!
February 6, 2021: Our CAREER proposal has been supported by the National Science Foundation! This five-year grant will support our work on the development of electronic structure methods for spectroscopic simulations of strongly correlated systems.
February 1, 2021: Huge welcome to our new postdoc Carlos Eduardo Vieira de Moura! Carlos was supposed to start his postdoc last summer, but due to the pandemic his start was delayed. We are glad that he was finally able to join our group!
December 22, 2020: Our collaboration paper on assessing the orbital-optimized unitary Ansatz for density cumulant theory just came out in the Journal of Chemical Physics and is the last paper of 2020!
December 14, 2020: Check out our new preprint describing an efficient implementation of the single-reference algebraic diagrammatic construction theory for charged excitations that just came out ArXiv!
July 28, 2020: A new preprint describing our work on extended second-order multireference algebraic diagrammatic construction theory for charged excitations is available on ArXiv. Check it out!
March 3, 2020: Registration and abstract submission are now open for the 52nd Midwest Theoretical Chemistry Conference (MWTCC) that will take place on June 4-6, 2020 at the Ohio State University! Register here.
February 29, 2020: A preprint of our paper about recent developments in the PySCF program package is out on ArXiv.
December 12, 2019: Our paper on third-order implementation of algebraic diagrammatic construction for electron affinities and ionization energies is out in the Journal of Chemical Physics! This project was lead by our graduate student Samragni Banerjee.
December 4, 2019: A huge welcome to first-year graduate students Rajat Majumder and Terrence Stahl who officially join our group as of today!
October 16, 2019: A preprint of our new paper describing implementation of single-reference algebraic diagrammatic construction theory for electron attachment and ionization energies and its applications to electron affinities of atoms and small molecules, DNA/RNA nucleobases, X-ray ionization of a zinc atom, and band gaps of hydrogen chains is available on arXiv.
October 1, 2019: Our paper about second-order multireference algebraic diagrammatic construction theory for ionization energies and photoelectron spectra just came out in the Journal of Chemical Theory and Computation.
September 4, 2019: Congratulations to our graduate student Samragni Banerjee for successfully passing her candidacy exam and becoming the first Ph.D. candidate of the Sokolov group!
June 2, 2019: A preprint of our paper on second-order multireference algebraic diagrammatic construction theory for simulating photoelectron spectra of strongly correlated systems is available on ArXiv. Check it out.
May 9, 2019: Our collaboration paper with Zhang Lab from OSU has been accepted for publication in Angewandte Chemie International Edition! This paper reports synthesis and computations of a rare Cu(II)–NO• complex with multiconfigurational open-shell singlet ground state.
April 20, 2019: One more time congratulations to our undergraduate student Ruojing Peng who received two awards: ACS Physical Chemistry Division Undergraduate Award and Hypercube Scholar Award! We are proud of Ruojing’s accomplishments!
April 11, 2019: Congratulations to our undergraduate student Ruojing Peng who has officially accepted an offer to start Ph.D. at the California Institute of Technology in the Fall semester of 2019! We wish her enjoyable, productive, and successful Ph.D. experience!
March 9, 2019: Alex will give an invited lecture at the Pacifichem 2020 conference, which will take place in Honolulu, Hawaii from December 15 – 20, 2020.
February 21, 2019: Samragni and Ruojing presented posters at the 59th Sanibel Symposium on St. Simons Island, Georgia, and Ruojing won the best undergraduate poster award! Congratulations, Ruojing!
February 20, 2019: Check out the updated Research page!
January 16, 2019: Alex was invited to give a talk at a workshop on electron-density-based approaches to time-dependent processes that will take place on June 24 – 26, 2019, at ETH Zürich, Switzerland.
December 23, 2018: A new preprint describing our work on simulating X-ray absorption spectra using linear-response density cumulant theory appeared on ArXiv. This project was lead by our undergraduate student Ruojing Peng.
December 17, 2018: Graduate student Ilia Mazin joins our group as our second graduate student! Welcome, Ilia!
November 9, 2018: Our paper about multireference algebraic diagrammatic construction theory has been selected as an Editor’s pick in the Journal of Chemical Physics!
November 9, 2018: Our undergraduate student Ruojing Peng received Undergraduate Research Scholarship! Congratulations, Ruojing!!!
October 21, 2018: Alex was invited to give a talk at the ACS Meeting in Orlando, FL (March 31 – April 4, 2019).
September 24, 2018: Alex will give an invited talk at the ACS Meeting in San Diego, CA (August 25 – 29, 2019).
September 9, 2018: New paper “Multireference algebraic diagrammatic construction theory for excited states: General formulation and first-order implementation” from our group is available on ArXiv!
August 23, 2018: Autumn Schultz joins our group for a rotation. Welcome, Autumn!
July 15, 2018: Our paper about linear-response density cumulant theory was published in JCTC.
July 2, 2018: Koushik Chatterjee joins our group as our first Postdoctoral Researcher! Welcome, Koushik!
June 22, 2018: Alex gave an invited talk at the 50th Midwest Theoretical Chemistry Conference in Chicago, IL.
June 18, 2018: Graduate student Ilia Mazin joins our group for a rotation. Welcome, Ilia!
April 8, 2018: Our new paper about linear-response density cumulant theory for excited electronic states is available on arXiv.
March 28, 2018: Alex will give an invited talk at the 50th Midwest Theoretical Chemistry Conference that will take place in Chicago, IL (June 21 – 23, 2018).
December 14, 2017: Samragni Banerjee officially joins our group as our first graduate student!
November 8, 2017: Our group participated in the outreach event called Breakfast of Science Champions. During this event, middle school students from Columbus City Schools came to the Ohio State University for a day of hands-on science activities. Some of them came to our lab to learn about quantum chemistry! Check out some photos.
October 26, 2017: Our collaborator Andreas Copan from the Center for Computational Quantum Chemistry (UGA) is visiting our group for the next two weeks. Welcome, Andreas!
