Joint Research Group Theory of Electron Dynamics and Spectroscopy
Publications
2025
57) "X-ray absorption spectroscopy reveals charge transfer in p-stacked aromatic amino acids“: C. Ortiz-Mahecha, L. Schwob, J. Leroux, S. Bari, R. H. Meißner, A. Bande, Phys. Chem. Chem. Phys. (2025), DOI: 10.1039/D4CP04615C.
2024
56) T. Kirschbaum, A. Bande, “Transfer learning for molecular property predictions from small datasets”, AIP Advances 14, 105119 (2024); doi: 10.1063/5.0214754 (arXiv:2404.13393).
Software and Data: https://github.com/ThorrenKirschbaum/TransferLearningPaiNN
55). F. M. Pont, A. Bande, E. Fasshauer, A. Molle, D. Peláez, N. Sisourat, “Impact of the nuclear motion on the interparticle Coulombic electron capture“, Phys. Rev. A 110, 042804 (2024), DOI: 10.1103/PhysRevA.110.042804.
54) “Accelerating Wavepacket Propagation Simulations in Quantum Dynamical Systems with Machine Learning”: K. Singh, K. H. Lee, D. Peláez, A. Bande, J. Comput. Chem. 1, (2024) DOI: 10.1002/jcc.27443.
Software and Data: https://github.com/kanishkasingh1993/MLDynamics
53) "Photo-excited charge transfer from adamantane to electronic bound states in water": X. Wang, P. Krause, T. Kirschbaum, K. Palczynski, J. Dzubiella, A. Bande, Phys. Chem. Chem. Phys. 26, 8158 (2024), DOI: 10.1039/D3CP04602H.
52) “JELLYFISH: a modular code for wave function-based electron dynamics simulations and visualizations on traditional and quantum compute architectures": F. Langkabel, P. Krause, A. Bande, WIREs Comput. Mol. Sci. 14, e1696 (2024), DOI: 10.1002/wcms.1696.
Software: https://github.com/FabianLangkabel/Jellyfish
2023
51) “Ground and Excited State Charge Transfer Pathways at Aqueous Nanodiamonds”: T. Kirschbaum, X. Wang, A. Bande, J. Comput. Chem. 45, 710 (2023) 10.1002/jcc.27279.
50) “Interatomic Coulom- bic Electron Capture: the Story so far”: A. Bande, E. Fasshauer, A. Molle, D. Peláez, F. M. Pont, N. Sisourat, J. Phys. B. 56, 232001 (2023), DOI:
10.1088/1361-6455/ad073c.
49) “Integrating Explainability into Graph Neural Network Models for the Prediction X-ray Absorption Spectra”: A. Kotobi, K. Singh, D. Höche, S. Bari, R. Meißner, A. Bande, J. Am. Chem. Soc. 145, 22584 (2023), DOI: 10.1021/jacs.3c07513.
Software: https://github.com/AI-4-XAS/XASNet-XAI
Data: https://zenodo.org/records/8276902
48) "Machine Learning Frontier Orbital Energies of Nanodiamonds": T. Kirschbaum, B. von Seggern, J. Dzubiella, A. Bande, F. Noé, arXiv:2210.07930 [physics.chem-phys], J. Chem. Theory Comput., DOI: https://doi.org/10.1021/acs.jctc.2c01275
Software: https://github.com/ThorrenKirschbaum/ND5k
Data: https://dx.doi.org/10.17172/NOMAD/2023.03.22-1
47) "How regiochemistry influences aggregation behavior and change trnasport in organosulfur polymer cathodes for lithium-sulfur batteries": Y. Schütze, D. Gayen, K. Palczynski, R. de Oliveira Silva, Y. Lu, M. Tovar, P. Partouvi-Azar, A. Bande, J. Dzubiella, ACS Nano, DOI: https://doi.org/10.1021/acsnano.3c01523.
46) "Hydration Structure of Diamondoids from Reactive Force Fields": , K. Palczynski, T. Kirschbaum, A. Bande, J. Dzubiella, J. Phys. Chem. C, DOI: 10.1021/acs.jpcc.2c07777.
45) "Developing Electron Dynamics into a Tool for 21st Century Chemistry Simulations": A. Bande, Chem. Modell., DOI: 10.1039/9781839169342-00091.
2022
44) "Three-Electron Dynamics of the Interparticle Coulombic Decay in Doubly-Excited Clusters with One-Dimensional Continuum Confinement": J.-L. Schäfer, F. Langkabel, A. Bande, Molecules, DOI: 10.3390/molecules27248713
43) "A Quantum-compute Algorithm for Exact Laser-driven Electron Dynamics in Molecules": F. Langkabel, A. Bande, arXiv:2205.10543 [quant-ph], J. Chem. Theory Comput., DOI: 10.1021/acs.jctc.2c00878
42) "Graph Neural Networks For Learning Molecular Excitation Spectra": K. Singh, J. Münchmeyer, L. Weber, U. Leser, A. Bande, J. Chem. Theory Comput. DOI: 10.1021/acs.jctc.2c00255
41) "Early Dynamics of the Emission of Solvated Electrons from Nanodiamonds in Water": F. Buchner, T. Kirschbaum, A. Venerosy, H. Girard, J.-C. Arnault, B. Kindl, A. Krüger, K. Larsson, A. Bande, T. Petit, C. Merschjann, ChemRxiv. DOI: 10.26434/chemrxiv-2021-f754f-v2, Nanoscale, DOI: 10.1039/D2NR03919B
40) "Constructing Carbon- and Binder-Free Cathode Based on Conducting Thiol-Polymer through Electropolymerization for Lithium-Sulfur Batteries": J. Ning, H. Yu, S. Mei, Y. Schütze, S. Risse, N. Kardjilov, A. Hilger, I. Manke, A. Bande, V. G. Ruiz, J. Dzubiella, H. Meng, Y. Lu, ChemSusChem, DOI: 10.1002/cssc.202200434
39) "Effects of Oxidative Adsorbates and Cluster Formation on the Electronic Structure of Nanodiamonds": T. Kirschbaum, T. Petit, J. Dzubiella, A. Bande, J. Comput. Chem., DOI: 10.1002/jcc.26849
38) "Theoretical Chemistry and Quantum Dynamics at Interfaces: Celebrating the Career of Peter Saalfrank on the Occasion of his 60th Birthday": A. Bande, L. González , T. Klamroth, J. C. Tremblay, Chem. Phys., DOI: 10.1016/j.chemphys.2022.111509
37) "Making Optical Excitations Visible - an Exciton Wave Function Extension to the Time-dependent Configuration Interaction Method": F. Langkabel, P. A. Albrecht, A. Bande, P. Krause, Chem. Phys., DOI: 10.1016/j.chemphys.2022.111502
2021
36) "Combined First Principles-Statistical Mechanics Approach To Sulfur Structure in Organic Cathode Hosts for Polymer Based Lithium-Sulfur (Li-S) Batteries": Y. Schütze, R. de Oliviera Silva, J. Rappich, Y. Lu, V. G. Ruiz, A. Bande, J. Dzubiella, Phys. Chem. Chem. Phys., DOI: 10.1039/D1CP04550D
35) "Atomistic Simulations of Laser-controlled Exciton Transfer and Stabilization in Symmetric Double Quantum Dots": P. Krause, J. C. Tremblay, and A. Bande, J. Phys. Chem. A, DOI: 10.1021/acs.jpca.1c02501
34) "Three-Electron Dynamics of the Interparticle Coulombic Decay with Two-Dimensional Continuum Confinement": F. Langkabel and A. Bande, J. Chem. Phys., DOI: 10.1063/5.0037806
2020
33) "Electron Dynamics Response of Nanostructured Material on its Environment": A. Bande, Habilitation thesis, accepted.
32) "An Impurity Effect for the Rates of the Interparticle Coulombic Decay": V. A. Guskov, F. Langkabel, M. Berg, and A. Bande, QUARKS: Braz. Electron. J. Phys. Chem. Mat. Sci., DOI: 10.34019/2674-9688.2020.v3.31928
32) "Proton-Coupled Electron-Transfer Dynamics of Water Splitting at N-Doped Graphene Oxides": F. Weber, J. C. Tremblay, and A. Bande, J. Phys. Chem. C., DOI: 10.1021/acs.jpcc.0c08937
30) "Role of Dopants on the Local Electronic Structure of Polymeric Carbon Nitride Photocatalysts": J. Ren, L. Lin, K. Lieutenant, C. Schulz, D. Wong, T. Gimm, A. Bande, X. Wang, T. Petit, Small Methods, DOI: 10.1002/smtd.202000707
2019
29) "Wavepacket Golden Rule Treatment of Interparticle Coulombic Decay in Paired Quantum Dots": M. Berg, L. Uranga-Piña, A. Martínez-Mesa, and A. Bande, J. Chem. Phys. 151, 244111 (2019). DOI: 10.1063/1.5131849
28) "Predicting the Performance of the Inter-Coulombic Electron Capture from Single-Electron Quantities": F. M. Pont, A. Molle, E. Berikaa, S. Bubeck, and A. Bande, J. Phys.: Condens. Matter 32, 065302 (2019). DOI: 10.1088/1361-648X
27) "Interparticle Coulombic Decay Dynamics along Single- and Double-Ionization Pathways": F. Langkabel, M. Lützner, A. Bande, J. Phys. Chem. C 123, 21757 (2019). DOI: 10.1021/acs.jpcc.9b04452
26) "Quantum Size Effect Affecting Environment Assisted Electron Capture in Quantum Confinements": A. Molle, E. Berikaa, F. M. Pont, and A. Bande, J. Chem. Phys. 150, 224105 (2019). DOI: 10.1063/1.5095999
25) "Inter-Coulombic Decay in Laterally-Arranged Quantum Dots Controlled by Polarized Lasers": A. Haller, D. Peláez, A. Bande, J. Phys. Chem. C 123, 14754 (2019), DOI: 10.1021/acs.jpcc.9b01250
24) "Effect of Temperature and Pressure on the Optical and Vibrational Properties of Thermoelectric SnSe": I. Efthimiopoulos, M. Berg, A. Bande, L. Puskar, E. Ritter, W. Xu, A. Marcelli, M. Ortolani, M. Harms, J. Müller, S. Speziale, M. Koch-Müller, Y. Liu, L.-D. Zhao, U. Schade, Phys. Chem. Chem. Phys. 21, 8663 (2019), DOI: 10.1039/C9CP00897G
23) "Local X-Ray Absorption Spectroscopy Database Analysis for Oxidized 2D Carbon Nanomaterials": F. Weber, J. Ren, T. Petit, A. Bande, Phys. Chem. Chem. Phys. 21, 6999 (2019), DOI: 10.1039/C8CP06620E
22) "Acoustic Phonon Impact on the Inter-Coulombic Decay Process in Charged Quantum Dot Pairs": A. Bande, Mol. Phys. 117, 2014 (2019), DOI: 10.1080/00268976.2019.1574986
21) "Influence of surface chemistry on optical, chemical and electronic properties of blue luminescent carbon dots": J. Ren, F. Weber, F. Weigert, Y. Wang, S. Choudhury, J. Xiao, I. Lauermann, U. Resch-Genger, A. Bande, T. Petit, Nanoscale 11, 2056 (2019). DOI: 10.1039/c8nr08595a
2018
20) "Favoritism of Quantum Dot Inter-Coulombic Decay over Direct and Multi-Photon Ionization by Laser Strength and Focus": A. Haller, A. Bande, J. Chem Phys. 149, 134102 (2018). DOI: 10.1063/1.5042208
2017
19) "Isomeric Xylene Molecules in the Terahertz-Far Infrared Regime: Computational Chemistry and Spectral Modeling View": A. Bande, I. Bravic, C. B. Minnich, L. Puskar, E. Ritter, U. Schade, E. F. Aziz, Vib. Spectrosc. 92, 220 (2017). DOI: 10.1016/j.vibspec.2017.06.008.
18) “Interdependence of ICD Rates in Paired Quantum Dots on Geometry”: F. Weber, E. F. Aziz, A. Bande, J. Comput. Chem. 38, 2141 (2017). DOI: 10.1002/jcc.24843.
17) "Intuitive Understanding of σ Delocalization in Loose and σ Localization in Tight Helical Conformations of a Saturated Chain: Oligosilanes": M. Jovanovic, D. Antic, D. W. Rooklin, A. Bande, J. Michl, Chem. Asian J. 12, 1250 (2017). DOI: 10.1002/asia.201700226.
16) "Strong Field Control of the Interatomic Coulombic Decay Process in Quantum Dots": A. Haller, Y.-C. Chiang, M. Menger, E. F. Aziz, A. Bande, Chem. Phys. 482, 135 (2017). DOI: 10.1016/j.chemphys.2016.09.020
2016
15) "Analysis of the Electronic Structure of Aqueous Urea and Its Derivatives: A Systematic Soft X-Ray–TD-DFT Approach", M. F. Tesch, R. Golnak, F. Ehrhard, D. Schön, J. Xiao, K. Atak, A. Bande, E. F. Aziz, Chem. Eur. J. 22, 12040 (2016) DOI: 10.1002/chem.201601235
14) "Geometrical Control of the Interatomic Coulombic Decay Process in Quantum Dots": P. Dolbundalchok, D. Peláez, E. F. Aziz, A. Bande, J. Comput. Chem. 37, 2249 (2016) DOI: 10.1002/jcc.24410
13) "Electron-Correlation Driven Capture and Release in Double Quantum Dots": F. M. Pont, A. Bande, L. S. Cederbaum, J. Phys.: Cond. Matter. 28, 075301 (2016) DOI:10.1088/0953-8984/28/7/075301
2015
12) "Interatomic Coulombic Electron Capture in Atomic, Molecular, and Quantum Dot Systems": A. Bande, F. M. Pont, K. Gokhberg, L. S. Cederbaum, EPJ Web Conf. 84, 07002 (2015) DOI:10.1051/epjconf/20158407002.
2013-2014
11) "Controlled Energy-Selected Electron Capture and Release in Double Quantum Dots": F. M. Pont, A. Bande, L. S. Cederbaum, Phys. Rev. B 88, 241304(R) (2013) DOI:10.1103/PhysRevB.88.241304.
10) "Electron Dynamics of Interatomic Coulombic Decay in Quantum Dots Induced By a Laser Field": A. Bande, J. Chem. Phys. 138, 214104 (2013) DOI:10.1063/1.4807611.
9) "Dynamics of Interatomic Coulombic Decay in Quantum Dots: Singlet Initial State": A. Bande, F. M. Pont, P. Dolbundalchok, K. Gokhberg, L. S. Cederbaum, EPJ Web Conf. 41, 04031 (2013) DOI:10.1051/epjconf/20134104031.
2011-2012
8) "Electron Dynamics of Interatomic Coulombic Decay in Quantum Dots": A. Bande, K. Gokhberg, N. Moiseyev, L. S. Cederbaum, J. Phys.: Conf. Ser. 388, 152026, 1 (2012) DOI:10.1088/1742-6596/388/15/152026.
7) "Dynamics of Interatomic Coulombic Decay in Quantum Dots": A. Bande, K. Gokhberg, L. S. Cederbaum, J. Chem. Phys. 135, 144112 (2011) DOI:10.1063/1.3646205.
2009-2010
6) "LiH Potential Energy Curves for Ground and Excited States with the Free Complement Local Schrödinger Equation Method": A. Bande, H. Nakashima, and H. Nakatsuji, Chem. Phys. Lett. 496, 347 (2010) DOI:10.1016/j.cplett.2010.07.041.
5) "Conformational Dependence of σ-Electron Delocalization in Linear Chains: Permethylated Oligosilanes": A. Bande, J. Michl, Chem. Eur. J. 15, 8504 (2009) DOI:10.1002/chem.200901521.
2005-2008
4) "Vanadium Oxide Compounds with Quantum Monte Carlo": A. Bande, A. Lüchow, Phys. Chem. Chem. Phys. 10, 3371 (2008) DOI:10.1039/B803571G.
3) "Excited States and Transition Metal Compounds with Quantum Monte Carlo": A. Bande, Dissertation, RWTH Aachen University, Aachen (2007).
2) "Rydberg States with Quantum Monte Carlo": A. Bande, A. Lüchow, in Advances in Quantum Monte Carlo, ed.: J. B. Anderson, S. M. Rothstein (American Chemical Society, Washington, DC, 2007) p. 42, DOI:10.1021/bk-2007-0953.ch004.
1) "Rydberg States with Quantum Monte Carlo": A. Bande, A. Lüchow, F. Della Sala, and A. Görling, J. Chem. Phys. 124, 114114 (2006) DOI:10.1063/1.2180773.
Science Related
"Bewegte Elektronen auf neuen Wegen: Verleihung des Freigeist-Fellowships an Annika Bande", A. Bande, Neues vom JSPS Club 57, 5 (2014).
"Physikochemikerinnen vernetzen", A. Bande, Nachr. Chem. 62, 1235 (2014).