Dr. Stepas Toliautas

Dr. Stepas Toliautas

Phone: +370 522 34 661

E-mail: 

LinkedIn: https://www.linkedin.com/in/stepas-toliautas/

Institute of Chemical Physics (ICP)

Computational chemical physics, quantum chemistry

Assistant Professor

• Quantum chemistry
• Electronic excitations
• Potential energy surfaces
• Density functional theory
• High-performance computing
• AI applications in physical sciences

https://www.researchgate.net/profile/Stepas-Toliautas

• S. Toliautas, J. Sulskus, L. Valkunas, and M. Vengris, “Quantum chemical studies of photochromic properties of benzoxazine compound,” Chemical Physics, 404, 64-73, 2012.
• A. Kadashchuk, Y. Skryshevski, A. Vakhnin, S. Toliautas, J. Sulskus, R. Augulis, V. Gulbinas, S. Nespurek, J. Genoe, and L. Valkunas, “Highly efficient intrinsic phosphorescence from a sigma-conjugated poly(silylene) polymer,” Journal Of Physical Chemistry C, 118(40), 22923-22934, 2014.
• S. Toliautas, J. Dodonova, A. Žvirblis, I. Čiplys, A. Polita, A. Devižis, S. Tumkevičius, J. Šulskus, and A. Vyšniauskas, “Enhancing the viscosity-sensitive range of a BODIPY molecular rotor by two orders of magnitude,” Chemistry – A European Journal, 25(44), 10342-10349, 2019.
• A. Polita, S. Toliautas, R. Žvirblis, and A. Vyšniauskas, “The effect of solvent polarity and macromolecular crowding on the viscosity sensitivity of a molecular rotor BODIPY-C10,” Physical Chemistry Chemical Physics, 22(16), 8296-8303, 2020.
• K. Maleckaitė, J. Dodonova, S. Toliautas, R. Žilėnaitė, D. Jurgutis, V. Karabanovas, S. Tumkevičius, and A. Vyšniauskas, “Designing a Red-Emitting Viscosity-Sensitive BODIPY Fluorophore for Intracellular Viscosity Imaging,” Chemistry – A European Journal, 27(67), 16768-16775, 2021.
• K. Maleckaitė, D. Narkevičius, R. Žilėnaitė, J. Dodonova-Vaitkūnienė, S. Toliautas, S. Tumkevičius, and A. Vyšniauskas, “Give or Take: Effects of Electron-Accepting/-Withdrawing Groups in Red-Fluorescent BODIPY Molecular Rotors,” Molecules, 27(1), p. 23 (1-14), 2022.

• Artificial intelligence: Path to prosperity or portent? (Cafe Scientifique hosted by Open Readings 2019, LT)

• (2022-) D. Palinauskas, "Factoring of the molecular surroundings into theoretical potential-energy surface model of photoactive compounds and their effect on the model-based estimates of measurable parameters"
• (2022-) R. Garbačauskas, "Enhancing quantum-chemical models by machine-learning based data analysis"

• Numerical Methods
• Parallel Computing
• Artificial Intelligence

Masters:

• (2020, LT) D. Liupševičius, "Automatic Control of Laser Beam Expander Settings Using Artificial Neural Network"
• (2021, LT) D. Janonis, "Analysis of Clusters in the M51 Galaxy Using Convolutional Neural Network"
• (2022, LT) D. Palinauskas, "Effects of Rotating Hydrocarbon Group on the Electronic Properties of the BODIPY Rotor"

Bachelors:

• (2013, LT) "Comparison of tight-binding approximations for the modeling of carbon nanotube energy spectra"
• (2016, LT) "Effect of quantum corrections on the interaction between photochromic molecule and its hydration shell"
• (2022, LT) "Analysis of solvent effects on the photoactive molecule using hybrid solvent shell–continuum model"
• (2022, LT) "Effect of solvent polarity on the photophysical properties of BODIPY fluorophores"

• Bachelor's thesis defense committee member (2020, 2021)
• IPhO 2021 exam evaluator
• Member of national HPC competences center (NCC) of Lithuania (2020-)
• Workshop "Architecture and usage of VU HPC Sauletekis" (2021, LT, co-instructor)
• Workshop "Best practices in online and in-person training" (2022, co-instructor)

• Vacuuming the maze and related search of the artificial intelligence (talk, Vilnius, 2014)
• On the successes (and occasional failures) of artificial intelligence (TV, 2016)
• Children University: science lessons for primary-schoolers (Ignalina, 2019)
• Broad-audience introduction into the research of fluorescent viscosity sensors (TV, 2020)
• Academic mentor (VU / idialogue, 2018-)