The CHIME Center

Sergei Tretiak

Sergei Tretiak is a Laboratory Fellow of Los Alamos National Laboratory (LANL). He received his Chemistry doctorate in 1998 from the University of Rochester. He was then a postdoctoral fellow (1999-2001) and subsequently became a staff scientist at Los Alamos and a member of the DOE-funded Center for Integrated Nanotechnologies (CINT). He became an American Physical Society Fellow (APS) in 2014, a Fellow of the Royal Society of Chemistry (FRSC) in 2019, and a Fellow of the American Association for the Advancement of Science (AAAS) in 2023. He has also received the Humboldt Research Award (2021), the Los Alamos Postdoctoral Distinguished Mentor Award (2015) and the Los Alamos Fellow's Prize for Research (2010). Tretiak has published more than 400 articles, been cited over 35,000 times (h-index=90) and presented more than 400 invited and keynote talks in the United States and abroad.

Email: serg@lanl.gov

Expertise

Tretiak’s research interests include development of electronic structure methods for molecular optical properties, non-adiabatic dynamics of electronically excited states, optical response of excitons in conjugated polymers, carbon nanotubes, semiconductor nanoparticles, mixed halide perovskites and molecular aggregates, and the use of Machine Learning for chemistry and materials.

Orchid/Research Gate/Google Scholar Links

Highlighted Publications/Current Research

A. Forde, C. M. Perez, N. Singh, D. Ghosh, A. J Neukirch, and S. Tretiak “Nonradiative Recombination of Excitons in Periodic Solids: A Case Study of Dion-Jacobson Lead-Halide Perovskite,” J. Phys. Chem. Lett., 16, 5929 – 5937 (2025).
H. Qu, Y. Han, J. Fortner, X. Wu, S. Kilina, D. Kilin, S. Tretiak, and Y. Wang “[2+2] Cycloaddition Produces Divalent Organic Color-Centers with Reduced Heterogeneity in Single-Walled Carbon Nanotubes,” J. Am. Chem. Soc., 146, 23582 – 23590 (2024).
M. Kulichenko, B. Nebgen, N. Lubbers, J. S. Smith, K. Barros, A. E. A. Allen, A. Habib, E. Shinkle, N. Fedik, Y. W. Li, R. A. Messerly, and S. Tretiak “Data Generation for Machine Learning Interatomic Potentials and Beyond,” Chem. Rev, 124, 13681 – 13714 (2024).
O. Eniodunmo, S. Gumber, O. V. Prezhdo, D. Ghosh, S. A. Ivanov, S. Kilina, and S. Tretiak “Ground and Excited State Properties of Charged Non-Stoichiometric Quantum Dots,” Chem. Mat., 36, 146 – 156 (2023).
N. Fedik, R. Zubatyuk, N. Lubbers, J. S. Smith, B. Nebgen, R. Messerly, Y. W. Li, M. Kulichenko, A. I. Boldyrev, K. Barros, O. Isayev, and S. Tretiak, “Extending machine learning beyond interatomic potentials for predicting molecular properties,” Nature Rev. Chem. 6, 653 – 672 (2022).
A. De Sio, E. Sommer, X. T. Nguyen, L. Gross, D. Popović, B. Nebgen, S. Fernandez-Alberti, S. Pittalis, C. A. Rozzi, E. Molinari, E. Mena-Osteritz, P. Bäuerle, T. Frauenheim, S. Tretiak, and C. Lienau, “Intermolecular conical intersections in molecular aggregates” Nature Nanotechnology. 16, 63 (2021).
T. Nelson, A. White, J. Bjorgaard, A. Sifain, Y. Zhang, B. Nebgen, S. Fernandez-Alberti, D. Mozyrsky, A. Roitberg and S. Tretiak, “Non-adiabatic Excited-State Molecular Dynamics: Theory and Applications for Modeling Photophysics in Extended Molecular Materials” Chemical Reviews 120, 2215 (2020).
B. J. Gifford, S. Kilina, A. Saha, X. He, Y. Kim, H. Htoon, S. K. Doorn and S. Tretiak, “Controlling Defect-State Emission in Covalently Functionalized Single-Walled Carbon Nanotubes” Accounts on Chemical Research, 53, 1791 – 1801 (2020)
A. Saha, B .J. Gifford, X. He, G. Ao, M. Zheng, H. Kataura, H. Htoon, S. Kilina, S. Tretiak, S. K. Doorn “Chemical Selection of Emission State Configuration in a Quantum Light Emitter” Nature Chemistry 10, 1089 (2018).
H. Tsai, R. Asadpour, J.-C. Blancon, C. C. Stoumpos, O. Durand, J. W. Strzalka, B. Chen, R. Verduzco, P. M. Ajayan, S. Tretiak, J. Even, M. A. Alam, M. G. Kanatzidis, W. Nie, A. D. Mohite, “Light-induced lattice expansion leads to high-efficiency perovskite solar cells”, Science, 360, 67 (2018).

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