Category A*
- K. Singh, K. H. Lee, D. Peláez, A. Bande, Accelerating Wavepacket Propagation Simulations in Quantum Dynamical Systems with Machine Learning, J. Comput. Chem., in print (2024).
https://doi.org/10.1002/jcc.27443 - F. Langkabel, P. Krause, A. Bande, JELLYFISH: a modular code for wave function-based electron dynamics simulations and visualizations on traditional and quantum compute architectures, WIREs Comput. Mol. Sci. 14, e1696 (2024),
https://doi.org/10.1002/wcms.1696 - A. Kotobi, K. Singh, D. Höche, S. Bari, R. Meißner, A. Bande, Integrating Explainability into Graph Neural Network Models for the Prediction X-ray Absorption Spectra, J. Am. Chem. Soc. 145, 22584 (2023),
https://doi.org/10.1021/jacs.3c07513 - Y. Schütze, D. Gayen, K. Palczynski, R. de Oliveira Silva, Y. Lu, M. Tovar, P. Partouvi-Azar, A. Bande, J. Dzubiella, How regiochemistry influences aggregation behavior and change transport in organosulfur polymer cathodes for lithium-sulfur batteries, ACS Nano 17, 7889 (2023)
10.1021/acsnano.3c01523, - A. Bande, Developing Electron Dynamics into a Tool for 21st Century Chemistry Simulations, Chemical Modelling 17, 91 (2023),
10.1039/9781839169342-00091 - F. Langkabel, A. Bande, A Quantum-compute Algorithm for the Exact Laser-driven Electron Dynamics in Molecules, J. Chem. Theo. Comput. 18, 7082 (2022),
10.1021/acs.jctc.2c00878 - F. Buchner, T. Kirschbaum, A. Venerosy, H. Girard, J.-C. Arnault, B. Kiendl, A. Krueger, K. Larsson, A. Bande, T. Petit, C. Merschjann, Early dynamics of the emission of solvated electrons from nanodiamonds in water, Nanoscale 14, 17188 (2022),
10.1039/D2NR03919B - P. Krause, J. C. Tremblay, and A. Bande, Atomistic Simulations of Laser-controlled Exciton Transfer and Stabilization in Symmetric Double Quantum Dots, J. Phys. Chem. C 125, 4793 (2021),
10.1021/acs.jpca.1c02501 - J. Ren, F. Weber, F. Weigert, Y. Wang, S. Choudhury, J. Xiao, I. Lauermann, U. Resch- Genger, A. Bande, T. Petit, Influence of surface chemistry on optical, chemical and electronic properties of blue luminescent carbon dots, Nanoscale 11, 2056 (2019),
10.1039/C8NR08595A - A. Bande, Electron Dynamics of Interatomic Coulombic Decay in Quantum Dots Induced by a Laser Field, J. Chem. Phys. 138, 214104 (2013),
10.1063/1.4807611
*Description of the categories according to the specifications of the German Research Foundation
Category A
scientific or scholarly papers published in peer-reviewed journals, peer reviewed contributions to conferences or anthology volumes, and book publications
Category B
any other form of published research results, data sets, protocols of clinical trials, software packages, patents applied for and granted, blog contributions, other forms of scientific or scholarly output
