Tomáš Bučko

ResearcherID ORCID

Publication Activity (10 Years)

Years Active: 2018-2024
Publications (10 Years): 8

Top Topics

Density Functional Theory

Anaerobic Digestion

Aqueous Solution

Top Venues

Journal of chemical theory and computation

The Journal of chemical physics

Inorganic chemistry

Journal of the American Chemical Society

This page only lists publications with an associated author ORCID identifier.

Publications

Willis O'Leary, Manuel Grumet, Waldemar Kaiser, Tomáš Bučko, Jennifer L M Rupp, David R Reichman
Rapid Characterization of Point Defects in Solid-State Ion Conductors Using Raman Spectroscopy, Machine-Learning Force Fields, and Atomic Raman Tensors. Journal of the American Chemical Society (2024)
Namrata Jaykhedkar, Roman Bystrický, Milan Sykora, Tomáš Bučko
How the Temperature and Composition Govern the Structure and Band Gap of Zr-Based Chalcogenide Perovskites: Insights from ML Accelerated AIMD. Inorganic chemistry (2023)
Jonas Amsler, Philipp N Plessow, Felix Studt, Tomáš Bučko
Anharmonic Correction to Free Energy Barriers from DFT-Based Molecular Dynamics Using Constrained Thermodynamic Integration. Journal of chemical theory and computation (2023)
Basile Herzog, Maurício Chagas da Silva, Bastien Casier, Michaël Badawi, Fabien Pascale, Tomáš Bučko, Sébastien Lebègue, Dario Rocca
Assessing the Accuracy of Machine Learning Thermodynamic Perturbation Theory: Density Functional Theory and Beyond. Journal of chemical theory and computation 18 (3) (2022)
Jonas Amsler, Philipp N Plessow, Felix Studt, Tomáš Bučko
Anharmonic Correction to Adsorption Free Energy from DFT-Based MD Using Thermodynamic Integration. Journal of chemical theory and computation 17 (2) (2021)
Tomáš Bučko, Monika Gešvandtnerová, Dario Rocca
Ab Initio Calculations of Free Energy of Activation at Multiple Electronic Structure Levels Made Affordable: An Effective Combination of Perturbation Theory and Machine Learning. Journal of chemical theory and computation 16 (10) (2020)
Tomáš Bučko, František Šimko
Effect of alkaline metal cations on the ionic structure of cryolite melts: Ab-initio NpT MD study. The Journal of chemical physics 148 (6) (2018)
Yoshiyuki Kubota, Tomáš Bučko
Carbon dioxide capture in 2,2'-iminodiethanol aqueous solution from ab initio molecular dynamics simulations. The Journal of chemical physics 149 (22) (2018)