Dr. Stepas Toliautas

Dr. Stepas Toliautas

Phone: +370 522 34 661

E-mail: stepas.toliautas@ff.vu.lt

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

Institute / Center

Institute of Chemical Physics (ICP)

Research Area

Computational chemical physics, quantum chemistry

Present position

Associate Professor

Scientific Interests, Keywords

• Quantum chemistry

• Electronic excitations

• Potential energy surfaces

• Density functional theory

• High-performance computing

• AI applications in physical sciences

Links to External Profile

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

Most important publications

• 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.

Invited talks

• Speeding up numerical simulations: from a single thread to a compute node and beyond (2nd EuroCC Vilnius Workshop on Using HPC, 2024)

• Scaling the hardware zoo: user-side timings of common quantum chemistry routines (EuroCC Workshop and Training on Using HPC, 2022)

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

Supervision of Doctoral Students and/or Postdoc Students

• (2022 – present) R. Garbačauskas, "Enhancing quantum-chemical models by machine-learning based data analysis"

• (2022 – 2024) 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"

Teaching Courses

• Physical Kinetics

• Computational Chemistry

• Numerical Methods

• Parallel Computing

• Artificial Intelligence

Supervision of Students' Thesis

Masters:

• (2024, LT) D. Narkevičius, "A Model of Photoactive Molecular Sensor in Cell Membrane",

• (2022, LT) D. Palinauskas, "Effects of Rotating Hydrocarbon Group on the Electronic Properties of the BODIPY Rotor",

• (2021, LT) D. Janonis, "Analysis of Clusters in the M51 Galaxy Using Convolutional Neural Network",

• (2020, LT) D. Liupševičius, "Automatic Control of Laser Beam Expander Settings Using Artificial Neural Network".

Bachelors: 6 theses (2013-2024).

Expertise

• Workshop "Best practices in HPC training" (2022 – 2024, co-instructor)

• National HPC competences center (NCC) of Lithuania (2020 – present)

• IPhO 2021 exam evaluator

Science popularization: scientific and educational activities

• Academic mentor (VU / idialogue, 2018 – present)

• Commentary on the 2024 Nobel prize in Physics (LT, link)

• Broad-audience introduction into the research of fluorescent viscosity sensors (TV, 2020)

• Children University: science lessons for primary-schoolers (Ignalina, 2019)

• On the successes (and occasional failures) of artificial intelligence (TV, 2016)

• Vacuuming the maze and related search of the artificial intelligence (talk, Vilnius, 2014)

Link to Personal website 

https://web.vu.lt/ff/s.toliautas/en/