Ishini Sooriyabandara joins our group
We are excited to welcome Ishini Sooriyabandara to the Tkachenko Research Group as a graduate student. Ishini will be working on the photochemistry projects, where she will contribute to modeling light-driven processes at complex interfaces. We are looking forward to the insight and energy she brings to the team!
Official launch of Tkachenko research group
On August 16, 2025, Nikolay Tkachenko officially began his appointment as an Assistant Professor in the Department of Chemistry and Biochemistry at the University of Oklahoma. With research interests spanning quantum computing for chemistry, interfacial photochemistry, and enantioselective catalysis, the Tkachenko Research Group is now actively recruiting motivated students and looking for fruitful collaborations. We are excited to launch new projects at the intersection of theoretical chemistry and emerging quantum technologies, and look forward to contributing to the vibrant research community at OU.
Mia Pancioli joins our group
We are excited to welcome Mia Pancioli, a third-year undergraduate student majoring in Chemical Biosciences at the University of Oklahoma, to the Tkachenko Lab. Mia will be working on the computational design of chiral catalysts for enantioselective hydrogenation reactions. This is her first research experience, and we are thrilled to have her on board!
Giovanni Bartolozzi joins our group
We welcome Giovanni Bartolozzi, a senior undergraduate student at the University of Oklahoma pursuing a dual degree in Biochemistry and Philosophy, to the Tkachenko Lab. Giovanni will be working on the computational design of chiral catalysts for enantioselective hydrogenation reactions. We are excited to have him join our team!
First official publication!
We are thrilled to share that our group’s first official publication has just appeared in Chemical Science! This project began during Dr. Tkachenko’s postdoctoral work at Berkeley with Martin Head-Gordon and Birgitta Whaley and was brought to completion here at the University of Oklahoma. It also marks Dr. Tkachenko’s first corresponding author paper with OU affiliation! A great milestone for our newly established lab.
Another exciting news for Tkachenko Lab
Just today, we received the news that our second publication has been accepted to Inorganic Chemistry! This work is the result of a great collaboration with our wonderful colleague Prof. Songlin Xue, who synthesized a beautiful oxo-bridged porphyrin dimer. Our group contributed the computational analysis, including UV/vis spectral simulations and antiferromagnetic coupling modeling.
Our paper is on the front cover!
We got wonderful news today! Our cover art for our recent Chemical Science paper was accepted for the inside front cover! Big thanks to Anastasiia Tkachenko, who contributed greatly to this cover art.
Houyou Lei joins our group
We are happy to welcome Houyou Lei to the Tkachenko Research Group as a graduate student. He will work on computational chemistry on quantum computers. We look forward to his contributions to the team!
New collaboration paper out!
We are excited to share a manuscript, published in ACS Applied Materials & Interfaces in collaboration with Hyunho Noh’s group! We show that changing the electrolyte (buffer identity + proton activity) tunes Ce-MOF-808 PCET kinetics by orders of magnitude. Our group contributed the computational analysis of MOF-buffer interactions and node acidity.
Aradhika Paul joins our group
We are excited to welcome Aradhika Paul, a first-year Ph.D. student in Physics at the University of Oklahoma, to the Tkachenko Lab. Aradhika is co-advised by Prof. Doerte Blume and will be working on quantum computing for chemistry applications. We are thrilled to have her on board!
Marco Caricato visits our department
It was a pleasure to host Marco Caricato for our departmental Physical Chemistry seminar. He gave an engaging talk on method development in chiroptical spectroscopy, highlighting recent advances and sparking a lively discussion. We are grateful to Marco for his visit and for sharing his work with our community!
Kieron Burke visits our department
We were delighted to welcome Kieron Burke as our distinguished Karcher Lecturer. He presented an inspiring lecture on density functional theory, discussing both the current state of the field and promising future directions in electronic structure theory. We are very grateful to Kieron for visiting us and for sharing his insight with our community.
Invited Lecture at the ACS Oklahoma Meeting
Dr. Nikolay Tkachenko had the pleasure of giving an invited lecture at the ACS Oklahoma Meeting at Oklahoma State University in Oklahoma City. He presented the group’s recent work on the interfacial solvation of triarylmethane dyes and highlighted how molecular simulations can provide insight into their structure and behavior at the air-water interface.
Ishini Presents Poster at ACS Spring 2026 National Meeting
Ishini presented her first poster at the ACS Spring 2026 National Meeting. Her poster, titled “Microsolvation and Interfacial Organization of Triaryl Methane Dyes at the Air-Water Interface,” highlighted our group’s recent work on understanding how triarylmethane dyes organize at aqueous interfaces. Congratulations to Ishini on this important milestone and a great first poster presentation at a national ACS meeting.
Another Presentation at ACS Spring 2026
Dr. Nikolay Tkachenko presented the group’s recent work at ACS Spring 2026 in the Surface Chemistry section. He thanks everyone who attended the presentation for the engaging discussion and thoughtful questions.
Giovanni Bartolozzi Awarded 2026 UReCA Fellowship
We are pleased to share that our group member, Giovanni Bartolozzi, has been awarded a 2026 Provost’s Summer Undergraduate Research and Creative Activity (UReCA) Fellowship. This is a highly competitive award, and Giovanni’s proposal was selected from 127 high-quality applications.
Ishini's First Manuscript is Published!
We are very happy to congratulate Ishini Sooriyabandara on her first publication! Her paper, “Microhydration and Interfacial Activity of Triarylmethane Dyes at the Air–Water Interface” has been published in the Journal of Physical Chemistry B as part of the Festschrift honoring Professor Steve Scheiner. This work explores how triarylmethane dyes organize and reorient at aqueous interfaces, providing molecular-level insight into interfacial solvation and dye behavior at the air-water interface.
Congratulations, Ishini, on this important milestone!
Dr. Nikolay Tkachenko joins the Early Career Board of the IJQC
We are pleased to share that Dr. Nikolay Tkachenko has been invited to serve as a member of the Early Career Board of the International Journal of Quantum Chemistry. This appointment recognizes Dr. Tkachenko’s contributions to quantum chemistry, quantum computing, and computational molecular science. We look forward to contributing to the journal’s mission of supporting high-quality research in theoretical and computational chemistry.
Ishini's Paper Highlighted on the Cover of JPCB
Congratulations to Ishini! Her recent paper in The Journal of Physical Chemistry B has been highlighted on the cover of Volume 130, Issue 22. This is a wonderful recognition of her work – congrats, Ishini!
Contributed Talk at ICQC 2026
Dr. Nikolay Tkachenko presented the group’s recent work at the 18th International Congress on Quantum Chemistry (ICQC 2026). His contributed talk discussed chemically interpretable strategies for constructing compact active spaces for classical and quantum electronic-structure simulations.
Our collaborative manuscript has been published in JACS!
Excited to share our collaborative manuscript with Jeffrey Long’s group, now published in JACS! This project began during Dr. Tkachenko’s postdoctoral work at Berkeley with Martin Head-Gordon and continued as he started independent group at the University of Oklahoma. In this work, we show that moving from the larger-pore Cu(I)Zn-MFU-4l to the ultramicroporous Cu(I)Zn-MFU-4 enhances H2 binding at open Cu(I) sites, offering new design principles for hydrogen isotope separations. Grateful to Yuto Yabuuchi, Kurtis Carsch, Hiroyasu Furukawa, Jeffrey Long, Martin Head-Gordon, and all collaborators!
