@article{KoyanagiLamboRagyanszkietal., author = {Koyanagi, Gregory K. and Lambo, Ricardo Lewis and Ragyanszki, Anita and Fournier, Rene A. and Horbatsch, Marko W. and Hessels, Eric A.}, title = {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}, series = {Journal of Molecular Spectroscopy}, volume = {391}, journal = {Journal of Molecular Spectroscopy}, doi = {10.1016/j.jms.2023.111736}, pages = {111736}, language = {en} } @article{JiRagyanszkiFournier, author = {Ji, Hongchen and Ragyanszki, Anita and Fournier, Rene A.}, title = {Machine learning estimation of reaction energy barriers}, series = {Computational and Theoretical Chemistry}, volume = {1229}, journal = {Computational and Theoretical Chemistry}, doi = {10.1016/j.comptc.2023.114332}, pages = {114332}, abstract = {We describe a machine learning approach to approximate reaction energy barriers (E), requiring as input only estimates of geometry and energies of reactants and products. Using the dataset of Grambow, Pattanaik, and Green [Sci. Data 7 (1 3 7) (2020)] for reactions involving seven or fewer non-hydrogen atoms, 300 reaction features are computed, and an estimate of E is obtained by fitting a Kernel Ridge Regression (KRR) model with Laplacian kernel to a subset of Density Functional Theory reaction barriers. Our main interest is small energy barriers with the goal of modeling reactions in the interstellar medium and circumstellar envelope. We omitted reactions with E > 40 kcal mol-1 to obtain a subset of 5,276 reactions for 5-fold cross-validation. For this set, the KRR model predicts E with a mean absolute error of 4.13 kcal mol-1 and a root-mean square error of 6.02 kcal mol-1.}, language = {en} } @article{LamboKoyanagiRagyanszkietal., author = {Lambo, Ricardo Lewis and Koyanagi, Gregory K. and Ragyanszki, Anita and Horbatsch, Marko and Fournier, Rene and Hessels, Eric A.}, title = {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}, series = {Molecular Physics}, volume = {121}, journal = {Molecular Physics}, number = {6}, doi = {10.1080/00268976.2023.2198044}, language = {en} }