Showing results 1 - 7 out of 7
2024
Kirschbaum T, Wang X, Bande A. Ground and excited state charge transfer at aqueous nanodiamonds. Journal of computational chemistry. 2024 Mar 15;45(11):710-718. doi: 10.1002/jcc.27279
Kirschbaum T, Bande A. Transfer learning for molecular property predictions from small datasets. AIP Advances. 2024 Oct;14(10):105119. Epub 2024 Oct 14. doi: 10.48550/arXiv.2404.13393, 10.1063/5.0214754
Pont FM, Bande A, Fasshauer E, Molle A, Peláez D, Sisourat N. Impact of the nuclear motion on the interparticle Coulombic electron capture. Physical Review A. 2024 Oct;110(4):042804. Epub 2024 Oct 7. doi: 10.1103/PhysRevA.110.042804
Singh K, Lee KH, Peláez D, Bande A. Accelerating wavepacket propagation with machine learning. Journal of computational chemistry. 2024 Sept 2;45(28):2360-2373. doi: 10.1002/jcc.27443
Wang X, Krause P, Kirschbaum T, Palczynski K, Dzubiella J, Bande A. Photo-excited charge transfer from adamantane to electronic bound states in water. Physical Chemistry Chemical Physics. 2024;26(10):8158-8176. Epub 2024 Feb 14. doi: 10.1039/d3cp04602h
2023
Bande A, Fasshauer E, Molle A, Peláez D, Pont FM, Sisourat N. Interatomic Coulombic electron capture: the story so far. Journal of Physics B: Atomic, Molecular and Optical Physics. 2023 Nov 13;56:232001. doi: 10.1088/1361-6455/ad073c
Kotobi A, Singh K, Höche D, Bari S, Meißner RH, Bande A. Integrating Explainability into Graph Neural Network Models for the Prediction of X-ray Absorption Spectra. Journal of the American Chemical Society. 2023 Oct 18;145(41):22584-22598. Epub 2023 Oct 9. doi: 10.1021/jacs.3c07513
