Publications
2024
A Machine Learning and Quantum Chemistry Approach for Identifying Prebiotic Molecules in the Interstellar Medium
Physical Chemistry Chemical Physics, 2024 (under review)
Hongchen Ji, Anita Ragyanszki, Rene Fournier
BibTeX
Ragyanszki, Anita, Dr.
Computational Study of the Reactions of CH2 with HCNO and HNCO
Canadian Journal of Chemistry, 2024 (accepted for publication)
Hongchen Ji, Ragyanszki Anita, Rene Fournier
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DOI
Ragyanszki, Anita, Dr.
DOI
Understanding the Origins of Life - A Machine learning approach to estimate reaction mechanisms of biotic precursors
Perspectives and challenges of future HPC installations for atomistic and molecular simulations, 2024 (in press)
Anita Ragyanszki, Hongchen Ji, Rene Fournier
BibTeX
Ragyanszki, Anita, Dr.
Understanding the Origins of Life – A Machine learning approach to estimate reaction mechanisms of biotic precursors
SIMPLAIX, 2024
Anita Ragyanszki, Hongchen Ji, Rene Fournier
BibTeX
Ragyanszki, Anita, Dr.
2023
Accurate calculation of the interaction of a barium monofluoride molecule with an argon atom: A step towards using matrix isolation of BaF for determining the electron electric dipole moment
Journal of Molecular Spectroscopy, Vol.391, p. 111736, 2023
Gregory K. Koyanagi, Ricardo Lewis Lambo, Anita Ragyanszki, Rene A. Fournier, Marko W. Horbatsch, Eric A. Hessels
BibTeX
DOI
Ragyanszki, Anita, Dr.
DOI
Calculation of the local environment of a barium monofluoride molecule in an argon matrix: a step towards using matrix-isolated BaF for determining the electron electric dipole moment
Molecular Physics, 121(6), 2023
Ricardo Lewis Lambo, Gregory K. Koyanagi, Anita Ragyanszki, Marko Horbatsch, Rene Fournier, Eric A. Hessels
BibTeX
DOI
Ragyanszki, Anita, Dr.
DOI
Chemical space of the singlet C4H8O2 species. A systematic theoretical analysis on their structural and thermochemical properties
Computational and Theoretical Chemistry, Vol.1225, p. 114162, 2023
Zsofia Borbala Rozsa, Anita Ragyanszki, Bela Viskolcz, Milan Szori
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DOI
Ragyanszki, Anita, Dr.
DOI
Machine learning estimation of reaction energy barriers
Computational and Theoretical Chemistry, Vol.1229, p. 114332, 2023
Hongchen Ji, Anita Ragyanszki, Rene A. Fournier
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DOI
Ragyanszki, Anita, Dr.
DOI
Strained Small Nitrogen Heterocycles-Azabicyclobutanes and Azirines
ChemistrySelect, 8(26), 2023
Anita Ragyanszki, Bela Fiser, Edward Lee-Ruff, Joel F. Liebman
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Ragyanszki, Anita, Dr.
DOI
The kinetics of uncatalyzed and catalyzed urethane forming reactions of aliphatic diisocyanates with butan-1-ol
New J. Chem., Vol.47, pp. 16096-16107, 2023
Anett Juhasz, Uneri Haymana Serra, Csilla Lakatos, Bence Vadkerti, Anita Ragyanszki, Odon Farkas, Sandor Keki, Lajos Nagy
BibTeX
DOI
Ragyanszki, Anita, Dr.
DOI