44. D. Lei, W. Shang, L. Cheng, Poonam, W. Kaiser, P. Banerjee, S. Tu, O. Henrotte, J. Zhang, A. Gagliardi, J. Jinschek, E. Cortés, P. Müller-Buschbaum, A. Bandarenka, M.Z. Hussain, R.A. Firscher, Ion-Transport Kinetics and Interface Stability Augmentation of Zinc Anodes Based on Fluorinated Covalent Organic Framework Thin Films , Adv. Energy Mater. 2024, 2403030.

43. W. O’Leary, M. Grumet, W. Kaiser, T. Bucko, J.L.M. Rupp, D.A. Egger, Rapid Characterization of Point Defects in Solid-State Ion Conductors Using Raman Spectroscopy, Machine-Learning Force Fields, and Atomic Raman Tensors, J. Am. Chem. Soc. 2024, 146, 39, 26863–26876.

42. T. Miyagawa, N. Krishnan, M. Grumet, C. Reverón Baecker, W. Kaiser*, D.A. Egger, Accurate Description of Ion Migration in Solid-State Ion Conductors from Machine-Learning Molecular Dynamics, J. Mater. Chem. A. 2024, 12, 11344-11361.

41. C. Tedesco, L. Gregori, A. Simbula, F. Pitzalis, A. Speltini, F. Merlo, S. Colella, A. Listorti, E. Mosconi, A. A. Alothman, W. Kaiser, M. Saba, A. Profumo, F. De Angelis, L. Malavasi, Reaction Mechanism of Hydrogen Generation and Nitrogen Fixation at Carbon Nitride/Double Perovskite Heterojunctions, Adv. Energy Sustainability Res. 2024, 5, 9, 2400040.

40. B. Yang, J. Suo, D. Bogachuk, W. Kaiser, C. Baretzky, O. Er-Raji, G. Loukeris, A.A. Alothman, E. Mosconi, M. Kohlstädt, U. Würfel, F. De Angelis, A. Hagfeldt, A Universal Ligand for Lead Coordination and Tailored Crystal Growth in Perovskite Solar Cells, Energy Environ. Sci., 2024, 17, 1549-1558.

39. C. Coccia, M. Morana, A. Mahata, W. Kaiser, M. Moroni, B. Albini, P. Galinetto, G. Folpini, C. Milanese, A. Porta, E. Mosconi, A. Petrozza, F. De Angelis, L. Malavasi, Ligand-Induced Chirality in ClMBA2SnI4 2D Perovskite, Angew. Chem., Int. Ed., 2024, e202318557.

38. W. Mihalyi-Koch, G. Folpini, C. Roy, W. Kaiser, C.-S. Wu, K. Sanders, I. Guzei, J. Wright, F. De Angelis, D. Cortecchia, A. Petrozza, S. Jin, Tuning Structure and Excitonic Properties of 2D Ruddlesden-Popper Germanium, Tin, and Lead Iodide Perovskites via Interplay between Cations, J. Am. Chem. Soc., 2023, 145, 51, 28111–28123.

37. J. Hidalgo, W. Kaiser, Y. An, R. Li, Z. Oh, A.F. Castro-Mendez, D. LaFollette, S. Kim, B. Lai, J. Breternitz, S. Schorr, C.A.R Perini, E. Mosconi, F. De Angelis, J.-P. Correa-Baena, Synergistic Role of Water and Oxygen in Accelerating Phase Instability of Mixed-Cation Metal Halide Perovskites, J. Am. Chem. Soc., 2023, 145, 45, 24549–24557.

36. R. Hooijer, A. Weis, W. Kaiser, A. Biewald, P. Dörflinger, C. Maheu, O. Arsatiants, D. Helminger, V. Dyakonov, A. Hartschuh, E. Mosconi, F. De Angelis, T. Bein, Cu/Ag-Sb-I Rudorffite Thin Films for Photovoltaic Applicati0ons, Chem. Mater., 2023, 35, 23, 9988–10000.

33. K.L. Kollmannsberger, Poonam, C. Cesari, R. Khare, T. Kratky, M. Boniface, O. Tomanec, J. Michalicka, E. Mosconi, A. Gagliardi, S. Günther, W. Kaiser, T. Lunkenbein, S. Zacchini, J. Warnan, and R.A. Fischer, Mechanistic insights into ZIF-8 encapsulation of atom-precise Pt(M) carbonyl clusters, Chem. Mater., 2023,  35, 14, 5475–5486

32. G. Giovilli, B. Albini, V. Grisci, M. Moroni, E. Mosconi, W. Kaiser, F. De Angelis, P. Galinetto, L. Malavasi, Band Gap Tuning Through Cation and Halide Alloying in Mechano-chemical Synthesized Cs₃(Sb_1-xBi_x)₂Br₉ and Cs₃Sb₂(I_1-xBr_x)₉ Solid Solutions, J. Mater. Chem. C, 2023, 11, 10282-10291

31. E. Mosconi, A.A. Alothman, R. Long, W. Kaiser*, F. De Angelis, Intermolecular Interactions of A-Site Cations Modulate Stability of 2D Metal-Halide Perovskites, ACS Energy Lett., 2023, 8, 1, 748–752

30. W. Kaiser*, K. Hussain, A. Singh, A.A. Alothman, D. Meggiolaro, A. Gagliardi, E. Mosconi, F. De Angelis, Defect Formation and Healing at Grain Boundaries in Lead-Halide Perovskites, J. Mater. Chem. A, 2022, 10, 24854-24865

29. A. Weis, P. Ganswindt, W. Kaiser, H. Illner, C. Maheu, N. Glück, P. Dörflinger, M. Armer, V. Dyakonov, J.P. Hofmann, E. Mosconi, F. De Angelis, T. Bein, Heterovalent Tin Alloying in Layered MA₃Sb₂I₉ Thin Films: Assessing the Origin of Enhanced Absorption and Self-Stabilizing Charge States, J. Phys. Chem. C, 2022, 126, 49, 21040–21049

28. A. Kramer, W. Kaiser, B. Zhang, L.N.S. Murthy, A. Gagliardi, J.W.P. Hsu, W.G. Vandenberghe, Understanding Morphology Effects on Fill Factor Losses in Dilute-Donor Organic Solar Cells, Nano Energy, 2022, 103, 107793

27. D. Morelli Venturi, M. S. Notari, R. Bondi, E. Mosconi, W. Kaiser, G. Mercuri, G. Giambastiani, A. Rossin, M. Taddei, F. Costantino, Increased CO₂ Affinity and Adsorption Selectivity in MOF-801 Fluorinated Analogues, ACS Appl. Mater. Interf., 2022, 14, 36, 40801–40811

26. M. Tiecco, A. Grillo, E. Mosconi, W. Kaiser, T. Del Giacco, R. Germani, Advances in the Development of Novel Green Liquids: Thymol/Water, Thymol/Urea and Thymol/Phenylacetic Acid as Innovative Hydrophobic Natural Deep Eutectic Solvents, J. Mol. Liq., 2022, 364,  120043

25. M. Gößwein, W. Kaiser*, A. Gagliardi, Local Temporal Acceleration Scheme to Couple Transport and Reaction Dynamics in Kinetic Monte Carlo Models of Electrochemical Systems, J. Chem. Theory Comput., 2022, 18, 5, 2749–2763

24. D. Ricciarelli, W. Kaiser, E. Mosconi, J. Wiktor, M.W. Ashraf, L. Malavasi, F. Ambrosio, F. De Angelis, Reaction Mechanism of Photocatalytic Hydrogen Production at Water/Tin-Halide Perovskite Interfaces, ACS Energy Lett., 2022,  7, 4, 1308–1315

23. W. Kaiser*, D. Ricciarelli, E. Mosconi, A.A. Alothman, F. Ambrosio, F. De Angelis, Stability of Tin- versus Lead-Halide Perovskites: Ab Initio Molecular Dynamics Simulations of Perovskite/Water Interfaces, J. Phys. Chem. Lett., 2022, 13, 10, 2321–2329

22. W. Kaiser*, M. Carignano, A.A. Alothman, E. Mosconi, A. Kachmar, W.A. Goddard III, F. De Angelis, First-Principles Molecular Dynamics in Metal–Halide Perovskites: Contrasting Generalized Gradient Approximation and Hybrid Functionals, J. Phys. Chem. Lett., 2021, 12, 49, 11886–11893

21. W. Kaiser*, E. Radicchi, E. Mosconi, A. Kachmar, F. De Angelis, Iodide vs Chloride: The Impact of Different Lead Halides on the Solution Chemistry of Perovskite Precursors, ACS Appl. Energy Mater., 2021, 4, 9, 9827–9835

20. W. Kaiser, V. Jankovic, N. Vukmirovic, A. Gagliardi, Nonequilibrium Thermodynamics of Charge Separation in Organic Solar Cells, J. Phys. Chem. Lett., 2021, 12, 27, 6389–6397

19. W. Kaiser, E. Mosconi, A.A. Alothman, D. Meggiolaro, A. Gagliardi, F. De Angelis, Halide-Driven Formation of Lead Halide Perovskites: Insight from Ab Initio Molecular Dynamics Simulations, Mater. Adv., 2021, 2, 3915-3926

18. K. Hussain, W. Kaiser, A. Gagliardi, Role of the Interface and Extraction Layer Energetics in Organic Solar Cells, J. Phys. Chem. C, 2021, 125, 10, 5447–5457

17. A. Singh, W. Kaiser, A. Gagliardi, Role of Cation-Mediated Recombination in Perovskite Solar Cells, Sol. Energy Mater. Sol. Cells, 2021, 221, 110912

16. W. Kaiser, L.N.S. Murthy, C.-L. Chung, K.-T. Wong, J.W.P. Hsu, A. Gagliardi, Origin of Hole Transport in Small Molecule Dilute Donor Solar Cells, Adv. Energy Sustainability Res., 2021, 2, 3, 2000042

15. V. Ahrens, S. Mendisch, W. Kaiser, M. Kiechle, S. Breitkreutz-von Gamm, M. Becherer, Focused Ion Beam Irradiation for Generation of Skyrmionic Bubble Like Structures, J. Magn. Magn. Mater., 2021, 523, 167591

14. W. Kaiser, A. Gagliardi, (Editorial) Stepping out of Equilibrium: The Quest for Understanding the Role of Non-equilibrium (Thermo-)Dynamics in Electronic and Electrochemical Processes, Entropy, 2020, 22, 9, 1013

13. M. Rinderle, W. Kaiser, A. Mattoni, A. Gagliardi, Machine Learning the Charge Transfer Integral for Multiscale Simulations in Organic Thin Films, J. Phys. Chem. C, 2020, 124, 32, 17733–17743

12. W. Kaiser, M. Gößwein, A. Gagliardi, Acceleration Scheme for Particle Transport in Kinetic Monte Carlo Methods, J. Chem. Phys., 2020, 152, 174106

11. K. Hussain, W. Kaiser, A. Gagliardi, Effect of Polymer Morphology on Dilute Donor Organic Solar Cells, J. Phys. Chem. C, 2020,  124, 6, 3517–3528

10. W. Kaiser, A. Gagliardi, Kinetic Monte Carlo Study of the Role of the Energetic Disorder on the Open-Circuit Voltage in Polymer/Fullerene Solar Cells, J. Phys. Chem. Lett., 2019, 10, 20, 6097–6104

9. M. Speckbacher, M. Rinderle, W. Kaiser, E.A. Osman, D. Chryssikos, A. Cattani-Scholz, J.M. Gibbs, A. Gagliardi, M. Tornow, Directed Assembly of Nanoparticle Threshold-Selector Arrays, Adv. Electron. Mater., 2019, 5, 7, 1900098

8. J. Lederer, W. Kaiser, A. Mattoni, A. Gagliardi, Machine Learning based Charge Transport Computation for Pentacene, Adv. Theory Sim., 2018, 2, 2, 1800136

7. J. Popp, W. Kaiser, A. Gagliardi, Impact of Phosphorescent Sensitizers and Morphology on the Photovoltaic Performance in Organic Solar Cells, Adv. Theory Sim., 2018, 2, 1, 1800114

6. W. Kaiser, J. Popp, M. Rinderle, T. Albes, A. Gagliardi, Generalized Kinetic Monte Carlo Framework for Organic Electronics, Algorithms, 2018, 11, 4, 37

5. W. Kaiser*, T. Albes, A. Gagliardi, Charge carrier mobility of disordered organic semiconductors with correlated energetic and spatial disorder, Phys. Chem. Chem. Phys., 2018, 20, 8897-8908

4. W. Kaiser, M. Haider, J. A. Russer, P. Russer, and C. Jirauschek, Markovian Dynamics of Josephson Parametric Amplification, Adv. Radio Sci., 2017, 15, 131–140

3. W. Kaiser*, M. Haider, J. A. Russer, P. Russer, and C. Jirauschek, Quantum theory of the dissipative Josephson parametric amplifier, Int. J. Circuit Theory Appl., 2017, 45, 7,  864-881

2. W. Kaiser, M. Kiechle, G. Ziemys, D. Schmitt-Landsiedel, and S. Breitkreutz, Engineering the Switching Behaviour of Nanomagnets for Logic Computation Using 3-Dimensional Modeling and Simulation, IEEE Trans. Magn., 2017, 53, 6

1. W. Kaiser, M. Kiechle, G. Ziemys, D. Schmitt-Landsiedel, and S. Breitkreutz-v. Gamm, Micromagnetic simulation of nanomagnets with geometry-tuned domain wall nucleation, J. Phys.: Conf. Series, 2017, 903, 012052