11 Publications
2025
Distinguishing Desirable and Undesirable Reactions in Multicomponent Systems for Redox Activation of the Uranyl Ion. Inorganic Chemistry
. | Journal Article
2024
Activation and Functionalization of the Uranyl Ion by Electrochemical Reduction. Inorganic Chemistry
. | Journal Article
 
Adaptive Learning Reaction Pathways Search
 
Exploring the frontiers of condensed-phase chemistry with a general reactive machine learning potential. Nature Chemistry
. | Journal Article
 
pyGlobOpt: Parallel Global Optimization Software for Nanoclusters, Materials, and Beyond
 
Reactivity and Cross-Reactivity in Redox Activation of the Uranyl Ion
2022
Modeling Absolute Redox Potentials of Ferrocene in the Condensed Phase. The Journal of Physical Chemistry Letters
. | Journal Article
2021
Generative adversarial networks for transition state geometry prediction
Makoś, Małgorzata Z.⋅Verma, Niraj⋅Larson, Eric C.⋅Freindorf, Marek and Kraka, Elfi
The Journal of Chemical Physics, vol. 155, pp. 024116. | Journal Article
 
Theoretical Insights into [NHC]Au(I) Catalyzed Hydroalkoxylation of Allenes: A Unified Reaction Valley Approach Study
Makoś, Małgorzata Z.⋅Freindorf, Marek⋅Tao, Yunwen and Kraka, Elfi
J. Org. Chem., vol. 86, pp. 5714–5726. | Journal Article
2020
Metal–ring interactions in actinide sandwich compounds: A combined normalized elimination of the small component and local vibrational mode study
Makoś, Małgorzata Z.⋅Zou, Wenli⋅Freindorf, Marek and Kraka, Elfi
Molecular Physics, vol. 118, pp. e1768314. | Journal Article
2019
New insights into Fe–H\textdollar\textdollar_\lbrace2\rbrace\textdollar\textdollar and Fe–H\textdollar\textdollar\^\lbrace-\rbrace\textdollar\textdollar bonding of a [NiFe] hydrogenase mimic: a local vibrational mode study
Makoś, Małgorzata Z.⋅Freindorf, Marek⋅Sethio, Daniel and Kraka, Elfi
Theoretical Chemistry Accounts, vol. 138. | Journal Article