Publications

2025

Ghosh, M., Yadav, N., & Adelhelm, P. (2025). Glyme‐based Localized High Concentration Electrolytes Improve the Stability of Na‐ion Battery Materials in Half‐cells. Batteries & Supercaps, e202400744. https://doi.org/10.1002/batt.202400744
Petersen, C., Schultz, T., Andreassen, M., Vogt, S., Koch, N., Grundmann, M., & Von Wenckstern, H. (2025). Toward Ultrawide Bandgap Engineering: Physical Properties of an α‐(TixGa1−x)2O3 Material Library. Physica Status Solidi (RRL) – Rapid Research Letters, 2500033. https://doi.org/10.1002/pssr.202500033
Bernal, P. N., Florczak, S., Inacker, S., Kuang, X., Madrid-Wolff, J., Regehly, M., Hecht, S., Zhang, Y. S., Moser, C., & Levato, R. (2025). The road ahead in materials and technologies for volumetric 3D printing. Nature Reviews Materials. https://doi.org/10.1038/s41578-025-00785-3
Gomes, D. M., Yao, X., Neves, P., Antunes, M. M., Pinna, N., Russo, P. A., & Valente, A. A. (2025). Silica‐Embedded Metal Oxide Nanoparticles as Epoxidation Catalysts: Batch and Continuous Flow Systems. ChemCatChem, e202500003. https://doi.org/10.1002/cctc.202500003
Ferrero, G. A., Åvall, G., Janßen, K., Son, Y., Kravets, Y., Sun, Y., & Adelhelm, P. (2025). Solvent Co-Intercalation Reactions for Batteries and Beyond. Chemical Reviews, acs.chemrev.4c00805. https://doi.org/10.1021/acs.chemrev.4c00805
Angeletti, L., Agostini, M., Figueira, B. A. M., Latini, A., Paris, E. C., De Giorgio, F., Schultz, T., Di Conzo, C., Mura, F., Rossi, M., Yadav, N. G., Adelhelm, P., Mazzei, F., Brutti, S., & Quaranta, S. (2025). A sustainable δ-MnO₂ derived from Amazon rainforest Mn-ore tailings for applications in lithium-ion batteries. Sustainable Materials and Technologies, 44, e01347. https://doi.org/10.1016/j.susmat.2025.e01347
Taleb, M., Bittorf, P. H., Black, M., Hentschel, M., Sigle, W., Haas, B., Koch, C., Van Aken, P. A., Giessen, H., & Talebi, N. (2025). Ultrafast phonon-mediated dephasing of color centers in hexagonal boron nitride probed by electron beams. Nature Communications, 16(1), 2326. https://doi.org/10.1038/s41467-025-57584-1
Yin, X., Yang, L., Zhao, W., Hu, Z., Xu, J., Du, Y., Liu, Z., Sun, Y., Deng, Y., Wang, J., Adelhelm, P., Si, R., & Zhou, D. (2025). Gradient Structural Design Inducing Rocksalt Interface and P2/P3 Biphasic Bulk for Layered Oxide Cathode with Prolonged Sodium Ion Storage. Advanced Energy Materials, 2406184. https://doi.org/10.1002/aenm.202406184
Li, X., Nasti, G., Dreessen, C., Dagar, J., Meitzner, R., Amoroso, D., Maffettone, P. L., Kirchartz, T., Unger, E., Abate, A., & Dimitrov, S. D. (2025). Printing of tin perovskite solar cells via controlled crystallization. Sustainable Energy & Fuels, 10.1039.D4SE01321B. https://doi.org/10.1039/D4SE01321B
Civita, D., Timm, M., Schwarz, J., Hecht, S., & Grill, L. (2025). Bond Dissociation Dynamics of Single Molecules on a Metal Surface. ACS Nano, 19(10), 10255–10262. https://doi.org/10.1021/acsnano.4c17652
Aleem, M., Das, S., Adelhelm, P., Surani, P., Khan, M. M., Hahn, R., & Pol, V. G. (2025). Advanced garnet-polymer hybrid electrolytes for enhanced lithium metal battery performance. Materials Today Energy, 49, 101846. https://doi.org/10.1016/j.mtener.2025.101846
Schröder, G., Sajjadi, S., Schmiedecke, B., Emerenciano, A. A., Schultz, T., Koch, N., Buldu‐Akturk, M., & Browne, M. P. (2025). Understanding the Role of Varying Ti3C2Tx MXene in Ni/Ti3C2Tx for the Oxygen Evolution Reaction. ChemElectroChem, e202400656. https://doi.org/10.1002/celc.202400656
Rahmani, E., Reyhani, A., Khanlary, M. R., Mortazavi, S. Z., Mohammadi, M. R., Dau, H., Gholami, M. F., Mohammadi, A. B., Rabe, J. P., Soleimani, M., & Zarabadipoor, M. (2025). Phosphorus doped few layer WS2 flakes grown by chemical vapor deposition for hydrogen evolution reactions. Scientific Reports, 15(1), 6350. https://doi.org/10.1038/s41598-025-90341-4
Schebek, M., Pavone, P., Draxl, C., & Caruso, F. (2025). Phonon-mediated renormalization of exciton energies and absorption spectra in polar semiconductors. Journal of Physics: Materials, 8(2), 025006. https://doi.org/10.1088/2515-7639/adab24
Araragi, N., Petermann, M., Suzuki, M., Larkum, M., Mosienko, V., Bader, M., Alenina, N., & Klempin, F. (2025). Acute Optogenetic Stimulation of Serotonin Neurons Reduces Cell Proliferation in the Dentate Gyrus of Mice. ACS Chemical Neuroscience, acschemneuro.4c00771. https://doi.org/10.1021/acschemneuro.4c00771
Bechtel, T., Speckhard, D. T., Godwin, J., & Draxl, C. (2025). Band-Gap Regression with Architecture-Optimized Message-Passing Neural Networks. Chemistry of Materials, 37(4), 1358–1369. https://doi.org/10.1021/acs.chemmater.4c01988
Gutierrez-Partida, E., Rusu, M., Zu, F., Raoufi, M., Diekmann, J., Tokmoldin, N., Warby, J., Menzel, D., Lang, F., Shah, S., Shoaee, S., Korte, L., Unold, T., Koch, N., Kirchartz, T., Neher, D., & Stolterfoht, M. (2025). Toward Understanding the Built-in Field in Perovskite Solar Cells through Layer-by-Layer Surface Photovoltage Measurements. ACS Applied Materials & Interfaces, 17(7), 11176–11186. https://doi.org/10.1021/acsami.4c14194
Yang, W., Zhao, X., Nan, J., Hengge, M., & List‐Kratochvil, J. W. (2025). Copper Paste Printed Paper‐Based Dual‐Band Antenna for Wearable Wireless Electronics. Advanced Electronic Materials, 11(3), 2400915. https://doi.org/10.1002/aelm.202400915
Azizi, M., Delesma, F. A., Giantomassi, M., Zavickis, D., Kuisma, M., Thyghesen, K., Golze, D., Buccheri, A., Zhang, M.-Y., Rinke, P., Draxl, C., Gulans, A., & Gonze, X. (2025). Precision benchmarks for solids: G0W0 calculations with different basis sets. Computational Materials Science, 250, 113655. https://doi.org/10.1016/j.commatsci.2024.113655
Secci, F., Mameli, V., Sanna Angotzi, M., Atzori, L., Piroddi, L., Pinna, N., Mureddu, M., & Cannas, C. (2025). Confined Growth by Self‐Combustion of a Cu‐Based Nanophase into Mesostructured Acid Supports for DME Production from CO2. ChemPlusChem, e202400760. https://doi.org/10.1002/cplu.202400760
Ünlü, F., Florez, A., Dodd‐Clements, K., Reb, L. K., Götte, M., Grosch, M., Yang, F., Öz, S., Mathies, F., Mathur, S., Ramírez, D., Jaramillo, F., & Unger, E. (2025). Toward Green Processing of Perovskite Solar Cells: Protic Ionic Liquids Enable Water‐ and Alcohol‐Based MAPbI3 Precursors Inks for Slot‐Die Coating. Advanced Energy Materials, 2403626. https://doi.org/10.1002/aenm.202403626
Szaniawska-Białas, E., Jozwiak, E., Syrek, K., Jóźwik, P., Sulka, G. D., Pinna, N., & Wierzbicka, E. (2025). Photocatalytic hydrogen evolution from titanium dioxide nanotube membranes with embedded platinum/gold nanowires. International Journal of Hydrogen Energy, 105, 258–266. https://doi.org/10.1016/j.ijhydene.2025.01.329
Drichel, A., Garmshausen, Y., & Hecht, S. (2025). Dynamic Covalent Spiropyran Exchange for Rapid Structural Diversification. Angewandte Chemie International Edition, 64(7), e202419531. https://doi.org/10.1002/anie.202419531
Speckhard, D. T., Carbogno, C., Ghiringhelli, L. M., Lubeck, S., Scheffler, M., & Draxl, C. (2025). Extrapolation to the complete basis-set limit in density-functional theory using statistical learning. Physical Review Materials, 9(1), 013801. https://doi.org/10.1103/PhysRevMaterials.9.013801
Vida, J., Solak, S., Shao, Y., Homola, T., List-Kratochvil, E., & Hermerschmidt, F. (2025). Sintering of inkjet-printed silver nanoparticles by large-area atmospheric pressure nitrogen plasma. Applied Physics A, 131(2), 91. https://doi.org/10.1007/s00339-024-08206-y
Wagner, T., Çelik, H., Gaebel, S., Berger, D., Lu, P.-H., Häusler, I., Owschimikow, N., Lehmann, M., Dunin-Borkowski, R. E., Koch, C. T., & Hatami, F. (2025). Dynamic Imaging of Projected Electric Potentials of Operando Semiconductor Devices by Time-Resolved Electron Holography. Electronics, 14(1), 199. https://doi.org/10.3390/electronics14010199

2024

Forberich, K., Albrecht, S., Castriotta, L. A., Distler, A., Hauch, J., Kirchartz, T., Paetzold, U. W., Schorr, S., Sprau, C., Stannowski, B., Ternes, S., Unger, E., Unold, T., & Brabec, C. J. (2024). A Stage‐Gate Framework for Upscaling of Single‐Junction Perovskite Photovoltaics. Advanced Energy Materials, 2404036. https://doi.org/10.1002/aenm.202404036
Zhang, Y., Han, Z.-K., Zhu, B., Hu, X., Troppenz, M., Rigamonti, S., Li, H., Draxl, C., Ganduglia-Pirovano, M. V., & Gao, Y. (2024). Decoupling many-body interactions in the CeO2(111) oxygen vacancy structure with statistical learning and cluster expansion. Nanoscale, 10.1039.D4NR04591B. https://doi.org/10.1039/D4NR04591B
Buldu-Akturk, M., Schultz, T., Sharma, N., Michalczik, U., Bogdanoff, P., Koch, N., & Browne, M. P. (2024). Optimizing bimetallic NiRu@Ti3C2Tx catalysts for oxygen evolution: The Impact of MXene content on Ru stability. Electrochimica Acta, 513, 145529. https://doi.org/10.1016/j.electacta.2024.145529
Schilling-Wilhelmi, M., Ríos-García, M., Shabih, S., Gil, M. V., Miret, S., Koch, C. T., Márquez, J. A., & Jablonka, K. M. (2024). From text to insight: large language models for chemical data extraction. Chemical Society Reviews, 10.1039.D4CS00913D. https://doi.org/10.1039/D4CS00913D
Albornoz, R. V., Antypov, D., Blanke, G., Borges, I., Marulanda Bran, A., Cheung, J., Collins, C. M., David, N., Day, G. M., Deringer, V. L., Draxl, C., Eardley-Brunt, A., Evans, M. L., Fairlamb, I., Fieseler, K., Franklin, B. A., George, J., Grundy, J., Johal, J., … Wu, R. (2024). Discovering trends in big data: general discussion. Faraday Discussions, 256, 520–550. https://doi.org/10.1039/D4FD90063D
Scheler, F., Mariotti, S., Mantione, D., Shah, S., Menzel, D., Köbler, H., Simmonds, M., Gries, T. W., Kurpiers, J., Škorjanc, V., Li, J., Al‐Ashouri, A., Wagner, P., Harvey, S. P., Yang, F., Rusu, M., Unold, T., Stannowski, B., Zhu, K., … Albrecht, S. (2024). Correlation of Band Bending and Ionic Losses in 1.68 eV Wide Band Gap Perovskite Solar Cells. Advanced Energy Materials, 2404726. https://doi.org/10.1002/aenm.202404726
Padture, N. P., Berry, J. J., & Unger, E. (2024). Halide perovskite solar photovoltaics. MRS Bulletin, 49(12), 1235–1239. https://doi.org/10.1557/s43577-024-00827-1
Aspuru-Guzik, A., Bechtel, T., Bernales, V., Biggin, P. C., Bigi, F., Borges, I., Briling, K. R., Cheung, J., Collins, C. M., Darmawan, K. K., David, N., Day, G. M., Deringer, V. L., Draxl, C., Dyer, M., Eardley-Brunt, A., Evans, R., Fairlamb, I., Franklin, B. A., … Wang, S. (2024). Discovering chemical structure: general discussion. Faraday Discussions, 10.1039.D4FD90061H. https://doi.org/10.1039/D4FD90061H
Cojal González, J. D., Rondomanski, J., Polthier, K., Rabe, J. P., & Palma, C.-A. (2024). Heavy-boundary mode patterning and dynamics of topological phonons in polymer chains and supramolecular lattices on surfaces. Nature Communications, 15(1), 10674. https://doi.org/10.1038/s41467-024-54511-8
Zheng, W., Lu, G., Liu, X., Fan, S., Hu, Y., Pinna, N., & Zhang, J. (2024). Mixed-dimensional heterojunction by 3D CdS nanowire arrays bridged with 2D WSe2 for ultrafast photoelectric gas sensor. Matter, 101914. https://doi.org/10.1016/j.matt.2024.11.008
Gatsios, C., Dreher, M., Amsalem, P., Opitz, A., Jouclas, R., Geerts, Y., Witte, G., & Koch, N. (2024). Two Isomeric Thienoacenes in Thin Films: Unveiling the Influence of Molecular Structure and Intermolecular Packing on Electronic Properties. The Journal of Physical Chemistry C, 128(49), 21228–21236. https://doi.org/10.1021/acs.jpcc.4c06741
Berlage, C., Böhm, U. L., Sanchez Moreno, A., Ledderose, J., Gidon, A., Larkum, M. E., Plested, A., & Judkewitz, B. (2024). High-speed three-dimensional random access scanning with a linear SLM. Optica, 11(12), 1639. https://doi.org/10.1364/OPTICA.536853
Nerl, H. C., Elyas, K., Kochovski, Z., Talebi, N., Koch, C. T., & Höflich, K. (2024). Flat dispersion at large momentum transfer at the onset of exciton polariton formation. Communications Physics, 7(1), 388. https://doi.org/10.1038/s42005-024-01876-3
Rühl, S., Ligorio, G., Heyl, M., & List‐Kratochvil, E. J. W. (2024). Optimizing MoS2 Electrolyte‐Gated Transistors: Stability, Performance, and Sensitivity Enhancements. Advanced Electronic Materials, 10(12), 2400748. https://doi.org/10.1002/aelm.202400748
Vezzù, K., Triolo, C., Moulaee, K., Pagot, G., Ponti, A., Pinna, N., Neri, G., Santangelo, S., & Di Noto, V. (2024). Interplay Between Calcination Temperature and Alkaline Oxygen Evolution of Electrospun High‐Entropy (Cr1/5Mn1/5Fe1/5Co1/5Ni1/5)3O4 Nanofibers. Small, 2408319. https://doi.org/10.1002/smll.202408319
Fabozzi, F. G., Cojal González, J. D., Severin, N., Rabe, J. P., & Hecht, S. (2024). Voltage-Gated Switching of Moiré Patterns in Epitaxial Molecular Crystals. ACS Nano, 18(49), 33664–33670. https://doi.org/10.1021/acsnano.4c12708
Schloz, M., Pekin, T. C., Brown, H. G., Byrne, D. O., Esser, B. D., Terzoudis-Lumsden, E., Taniguchi, T., Watanabe, K., Findlay, S. D., Haas, B., Ciston, J., & Koch, C. T. (2024). Improved Three-Dimensional Reconstructions in Electron Ptychography through Defocus Series Measurements. Microscopy and Microanalysis, 31(1), ozae110. https://doi.org/10.1093/mam/ozae110
Blum, V., Asahi, R., Autschbach, J., Bannwarth, C., Bihlmayer, G., Blügel, S., Burns, L. A., Crawford, T. D., Dawson, W., De Jong, W. A., Draxl, C., Filippi, C., Genovese, L., Giannozzi, P., Govind, N., Hammes-Schiffer, S., Hammond, J. R., Hourahine, B., Jain, A., … Windus, T. L. (2024). Roadmap on methods and software for electronic structure based simulations in chemistry and materials. Electronic Structure, 6(4), 042501. https://doi.org/10.1088/2516-1075/ad48ec
Tara, A., Schröder, V., Paul, A., Maticiuc, N., Vasquez-Montoya, M. F., Dagar, J., Sharma, S., Gupta, R., List-Kratochvil, E. J. W., Unger, E. L., & Mathies, F. (2024). Inkjet-Printed FASn1–xPbxI3-Based Perovskite Solar Cells. ACS Applied Materials & Interfaces, 16(46), 63520–63527. https://doi.org/10.1021/acsami.4c12477
Orozco-Henao, J. M., Alí, F. L., Azcárate, J. C., Robledo Candia, L. D., Pasquevich, G., Mendoza Zélis, P., Haas, B., Coogan, K., Kirmse, H., Koch, C. T., Vericat, C., Lavorato, G. C., & Fonticelli, M. H. (2024). Oxidation Kinetics of Magnetite Nanoparticles: Blocking Effect of Surface Ligands and Implications for the Design of Magnetic Nanoheaters. Chemistry of Materials, 36(22), 11095–11108. https://doi.org/10.1021/acs.chemmater.4c01959
Gärisch, F., Schröder, V., List‐Kratochvil, E. J. W., & Ligorio, G. (2024). Scalable Fabrication of Neuromorphic Devices Using Inkjet Printing for the Deposition of Organic Mixed Ionic‐Electronic Conductor. Advanced Electronic Materials, 2400479. https://doi.org/10.1002/aelm.202400479
Yang, W., Guo, Z., Hengge, M., & List-Kratochvil, E. J. W. (2024). Plasma-activated copper-alkanolamine precursor paste for printed flexible antenna: formulation, mechanism, and performance evaluation. Journal of Materials Chemistry C, 10.1039.D4TC03346A. https://doi.org/10.1039/D4TC03346A
Monga, S., Jain, M., Draxl, C., & Bhattacharya, S. (2024). Theoretical insights into inorganic antiperovskite nitrides (X3NA: X = Mg, Ca, Sr, Ba; A = As, Sb): An emerging class of materials for photovoltaics. Physical Review Materials, 8(10), 105403. https://doi.org/10.1103/PhysRevMaterials.8.105403
Wang, Q., You, S., Kobin, B., Amsalem, P., Zu, F., Wang, R., Opitz, A., Hecht, S., Chi, L., & Koch, N. (2024). Terrylene on monolayer WS2: coverage-dependent molecular re-orientation and interfacial electronic energy levels. Materials Advances, 5(24), 9604–9612. https://doi.org/10.1039/D4MA00688G
Nerl, H. C., Guerrero-Felipe, J. P., Valencia, A. M., Elyas, K. F., Höflich, K., Koch, C. T., & Cocchi, C. (2024). Mapping the energy-momentum dispersion of hBN excitons and hybrid plasmons in hBN-WSe2 heterostructures. Npj 2D Materials and Applications, 8(1), 68. https://doi.org/10.1038/s41699-024-00500-w
Yang, W., Zhao, X., Nan, J., Hengge, M., & List‐Kratochvil, E. J. W. (2024). Copper Paste Printed Paper‐Based Dual‐Band Antenna for Wearable Wireless Electronics. Advanced Electronic Materials, 2400522. https://doi.org/10.1002/aelm.202400522
Wagner, T., Kraft, R., Nowak, F., Berger, D., Günther, C. M., Çelik, H., Koch, C. T., & Lehmann, M. (2024). The reference window for reduced perturbation of the reference wave in electrical biasing off-axis electron holography. Ultramicroscopy, 267, 114060. https://doi.org/10.1016/j.ultramic.2024.114060
Haas, B., Koch, C. T., & Rez, P. (2024). Perspective on atomic-resolution vibrational electron energy-loss spectroscopy. Applied Physics Letters, 125(15), 150502. https://doi.org/10.1063/5.0231688
Koliyot, R. D., Maticiuc, N., Mathies, F., Levine, I., Dagar, J., Paramasivam, G., Mallick, S., Narasinga Rao, T., Unger, E., & Veerappan, G. (2024). Hybrid Aromatic Fluoro Amine‐Modified SnO2 Electron Transport Layers in Perovskite Solar Cells for Enhanced Efficiency and Stability. Solar RRL, 8(20), 2300921. https://doi.org/10.1002/solr.202300921
Kuban, M., Rigamonti, S., & Draxl, C. (2024). MADAS: a Python framework for assessing similarity in materials-science data. Digital Discovery, 3(12), 2448–2457. https://doi.org/10.1039/D4DD00258J
Puls, S., Nazmutdinova, E., Kalyk, F., Woolley, H. M., Thomsen, J. F., Cheng, Z., Fauchier-Magnan, A., Gautam, A., Gockeln, M., Ham, S.-Y., Hasan, M. T., Jeong, M.-G., Hiraoka, D., Kim, J. S., Kutsch, T., Lelotte, B., Minnmann, P., Miß, V., Motohashi, K., … Vargas-Barbosa, N. M. (2024). Benchmarking the reproducibility of all-solid-state battery cell performance. Nature Energy, 9(10), 1310–1320. https://doi.org/10.1038/s41560-024-01634-3
Asyuda, A., Müller, J., Gholami, M. F., Zykov, A., Pithan, L., Koch, C. T., Rabe, J. P., Opitz, A., & Kowarik, S. (2024). Laser-induced tuning of crystallization in tetracene thin films. Physical Chemistry Chemical Physics, 26(38), 24841–24848. https://doi.org/10.1039/D4CP02430C
Rabe, J. P. (2024). Matters of Free Energy and a Tesseract. In F. Bauer, Y. Kim, S. Marienberg, & W. Schäffner (Eds.), Toward a New Culture of the Material (pp. 281–290). De Gruyter. https://doi.org/10.1515/9783110714883-019
Jozwiak, E., Phan, A., Schultz, T., Koch, N., & Pinna, N. (2024). Structure Properties Correlations on Nickel‐Iron Oxide Catalysts Deposited by Atomic Layer Deposition for the Oxygen Evolution Reaction in Alkaline Media. Advanced Energy and Sustainability Research, 5(11), 2400091. https://doi.org/10.1002/aesr.202400091
Zuber, A., Oikonomou, I. M., Gannon, L., Chunin, I., Reith, L., Can, B., Lounasvuori, M., Schultz, T., Koch, N., McGuinness, C., Menezes, P. W., Nicolosi, V., & Browne, M. P. (2024). Effect of the Precursor Metal Salt on the Oxygen Evolution Reaction for NiFe Oxide Materials. ChemElectroChem, 11(17), e202400151. https://doi.org/10.1002/celc.202400151
Rigamonti, S., Troppenz, M., Kuban, M., Hübner, A., & Draxl, C. (2024). CELL: a Python package for cluster expansion with a focus on complex alloys. Npj Computational Materials, 10(1), 195. https://doi.org/10.1038/s41524-024-01363-x
Ahrling, R., Mitdank, R., Popp, A., Rehm, J., Akhtar, A., Galazka, Z., & Fischer, S. F. (2024). Resistive and ballistic phonon transport in β-Ga2O3. Physical Review B, 110(8), 085302. https://doi.org/10.1103/PhysRevB.110.085302
Levine, I., Menzel, D., Musiienko, A., MacQueen, R., Romano, N., Vasquez-Montoya, M., Unger, E., Mora Perez, C., Forde, A., Neukirch, A. J., Korte, L., & Dittrich, T. (2024). Revisiting Sub-Band Gap Emission Mechanism in 2D Halide Perovskites: The Role of Defect States. Journal of the American Chemical Society, 146(33), 23437–23448. https://doi.org/10.1021/jacs.4c06621
Schmiedecke, B., Wu, B., Schultz, T., Emerenciano, A. A., Sharma, N., Douglas-Henry, D. A., Koutsioukis, A., Görüryılmaz, M. T., Nicolosi, V., Petit, T., Koch, N., Sofer, Z., & Browne, M. P. (2024). Enhancing the oxygen evolution reaction activity of CuCo based hydroxides with V2CTx MXene. Journal of Materials Chemistry A, 10.1039.D4TA02700K. https://doi.org/10.1039/D4TA02700K
Zhang, Z., Wang, R., Mazzio, K. A., Koch, N., & Adelhelm, P. (2024). Silver Thiophosphate (Ag3PS4) as a Multielectron Reaction Active Material for Lithium Solid‐State Batteries. Energy Technology, 2401040. https://doi.org/10.1002/ente.202401040
Tjhe, D. H. L., Ren, X., Jacobs, I. E., D’Avino, G., Mustafa, T. B. E., Marsh, T. G., Zhang, L., Fu, Y., Mansour, A. E., Opitz, A., Huang, Y., Zhu, W., Unal, A. H., Hoek, S., Lemaur, V., Quarti, C., He, Q., Lee, J.-K., McCulloch, I., … Sirringhaus, H. (2024). Non-equilibrium transport in polymer mixed ionic–electronic conductors at ultrahigh charge densities. Nature Materials. https://doi.org/10.1038/s41563-024-01953-6
Jaiswal, A. K., Saha, P., Jiang, J., Suzuki, K., Jasny, A., Schmidt, B. M., Maeda, S., Hecht, S., & Huang, C.-Y. D. (2024). Accessing a Diverse Set of Functional Red-Light Photoswitches by Selective Copper-Catalyzed Indigo N -Arylation. Journal of the American Chemical Society, jacs.4c03543. https://doi.org/10.1021/jacs.4c03543
Merkel, L., Setaro, A., Halbig, C. E., Shimizu, S., Yoshii, T., Nishihara, H., Hilal, T., Algara-Siller, G., Koch, C., & Eigler, S. (2024). Structural model of oxidatively unzipped narrow single-walled carbon nanotubes. Carbon, 229, 119454. https://doi.org/10.1016/j.carbon.2024.119454
Müller, J., & Koch, C. (2024). Exploring 4DSTEM-in-SEM: From Implementation to Material Characterization. Microscopy and Microanalysis, 30(Supplement_1), ozae044.315. https://doi.org/10.1093/mam/ozae044.315
Plaickner, J., Petit, T., Bärmann, P., Schultz, T., Koch, N., & Esser, N. (2024). Surface termination effects on Raman spectra of Ti3C2Tx MXenes: an in situ UHV analysis. Physical Chemistry Chemical Physics, 10.1039.D4CP02197E. https://doi.org/10.1039/D4CP02197E
Yin, X., Yang, L., Zhao, W., Li, Z., Xu, J., Du, Y., Liu, Z., Sun, Y., Deng, Y., Wang, J., Adelhelm, P., Yao, X., Si, R., & Zhou, D. (2024). Synergetic Modulation of Interlayer–Intralayer Spacings for P2-Type Layered Oxide Cathode with Superior Rate Performance. ACS Energy Letters, 3922–3930. https://doi.org/10.1021/acsenergylett.4c01520
Wang, J., Liccardo, L., Habibimarkani, H., Wierzbicka, E., Schultz, T., Koch, N., Moretti, E., & Pinna, N. (2024). Precise control of TiO2 overlayer on hematite nanorod arrays by ALD for the photoelectrochemical water splitting. Sustainable Energy & Fuels, 10.1039.D3SE01633A. https://doi.org/10.1039/D3SE01633A
Zhao, T., Samanta, B., De Irujo-Labalde, X. M., Whang, G., Yadav, N., Kraft, M. A., Adelhelm, P., Hansen, M. R., & Zeier, W. G. (2024). Sodium Metal Oxyhalides NaMOCl4 (M = Nb, Ta) with High Ionic Conductivities. ACS Materials Letters, 3683–3689. https://doi.org/10.1021/acsmaterialslett.4c01145
Speckhard, D., Bechtel, T., Ghiringhelli, L. M., Kuban, M., Rigamonti, S., & Draxl, C. (2024). How big is big data? Faraday Discussions, 10.1039.D4FD00102H. https://doi.org/10.1039/D4FD00102H
Xu, M., Li, W., Zhong, M., Yang, J., Gao, M., Pinna, N., & Lu, X. (2024). Trimetallic FeNiMo Nanofibers as High-Efficiency Electrocatalyst for Robust Oxygen Evolution. ACS Materials Letters, 6(8), 3548–3556. https://doi.org/10.1021/acsmaterialslett.4c00930

2023

 

Lvov, A. G., Klimenko, L. S., Bykov, V. N., & Hecht, S. (2023). Revisiting Peri‐Aryloxyquinones: From a Forgotten Photochromic System to a Promising Tool for Emerging Applications. Chemistry – A European Journal, e202303654. https://doi.org/10.1002/chem.202303654
Zorn Morales, N., Severin, N., Rabe, J. P., Kirstein, S., List‐Kratochvil, E., & Blumstengel, S. (2023). Resonance Energy Transfer from Monolayer WS2 to Organic Dye Molecules: Conversion of Faint Visible‐Red into Bright Near‐Infrared Luminescence. Advanced Optical Materials, 11(24), 2301057. https://doi.org/10.1002/adom.202301057
Vona, C., Lubeck, S., Kleine, H., Gulans, A., & Draxl, C. (2023). Accurate and efficient treatment of spin-orbit coupling via second variation employing local orbitals. Physical Review B, 108(23), 235161. https://doi.org/10.1103/PhysRevB.108.235161
Yan, S., Chen, X., Li, W., Zhong, M., Xu, J., Xu, M., Wang, C., Pinna, N., & Lu, X. (2023). Highly Active and Stable Alkaline Hydrogen Evolution Electrocatalyst Based on Ir‐Incorporated Partially Oxidized Ru Aerogel under Industrial‐Level Current Density. Advanced Science, 2307061. https://doi.org/10.1002/advs.202307061
Beyranvand, F., Khosravi, A., Zabihi, F., Nemati, M., Gholami, M. F., Tavakol, M., Beyranvand, S., Satari, S., Rabe, J. P., Salimi, A., Cheng, C., & Adeli, M. (2023). Synthesis of Chiral Triazine Frameworks for Enantiodiscrimination. ACS Applied Materials & Interfaces, 15(48), 56213–56222. https://doi.org/10.1021/acsami.3c16659
Hübner, A., Rigamonti, S., & Draxl, C. (2023). Gauge invariance of the thermal conductivity in the quantum regime. Physical Review B, 108(24), 245201. https://doi.org/10.1103/PhysRevB.108.245201
Zu, F., Shin, D., Gutierrez‐Partida, E., Stolterfoht, M., Amsalem, P., & Koch, N. (2023). Charge Selective Contacts to Metal Halide Perovskites Studied with Photoelectron Spectroscopy: X‐Ray, Ultraviolet, and Visible Light Induced Energy Level Realignment. Advanced Materials Interfaces, 10(34), 2300413. https://doi.org/10.1002/admi.202300413
Stüwe, L., Geiger, M., Röllgen, F., Heinze, T., Reuter, M., Wessling, M., Hecht, S., & Linkhorst, J. (2023). Continuous Volumetric 3D Printing: Xolography in Flow. Advanced Materials, 2306716. https://doi.org/10.1002/adma.202306716
Kim, K., Kang, D., Blumstengel, S., Morales, N. Z., List-Kratochvil, E. J. W., Cho, S. W., Lee, H., Park, S., & Yi, Y. (2023). Enhancing photostability of 2D Ruddlesden–Popper perovskite via molecular acceptor passivation of metallic lead defects. Applied Physics Reviews, 10(4), 041411. https://doi.org/10.1063/5.0157930
Aru, J., Larkum, M. E., & Shine, J. M. (2023). The feasibility of artificial consciousness through the lens of neuroscience. Trends in Neurosciences, 46(12), 1008–1017. https://doi.org/10.1016/j.tins.2023.09.009
Skrodczky, K., Antunes, M. M., Zhu, Q., Valente, A. A., Pinna, N., & Russo, P. A. (2023). Single-Step Formation of Metal Oxide Nanostructures Wrapped in Mesoporous Silica and Silica–Niobia Catalysts for the Condensation of Furfural with Acetone. Nanomaterials, 13(23), 3046. https://doi.org/10.3390/nano13233046
Ledderose, J. M. T., Zolnik, T. A., Toumazou, M., Trimbuch, T., Rosenmund, C., Eickholt, B. J., Jaeger, D., Larkum, M. E., & Sachdev, R. N. S. (2023). Layer 1 of somatosensory cortex: an important site for input to a tiny cortical compartment. Cerebral Cortex, 33(23), 11354–11372. https://doi.org/10.1093/cercor/bhad371
Schultz, C., Fenske, M., Dion-Bertrand, L.-I., Gélinas, G., Marcet, S., Dagar, J., Bartelt, A., Schlatmann, R., Unger, E., & Stegemann, B. (2023). Hyperspectral Photoluminescence Imaging for Spatially Resolved Determination of Electrical Parameters of Laser‐Patterned Perovskite Solar Cells. Solar RRL, 7(22), 2300538. https://doi.org/10.1002/solr.202300538
Maslyanchuk, O., Paramasivam, G., Sarisozen, S., Heuer, A., Stolterfoht, M., Neher, D., Maticiuc, N., Unger, E., & Lang, F. (2023). Toward Understanding the Spectroscopic Performance and Charge Transport Mechanisms of Methylammonium Lead Tribromide Perovskite X- and γ -Rays Detectors. IEEE Transactions on Nuclear Science, 70(12), 2659–2667. https://doi.org/10.1109/TNS.2023.3334561
Bertocchi, I., Rocha-Almeida, F., Romero-Barragán, M. T., Cambiaghi, M., Carretero-Guillén, A., Botta, P., Dogbevia, G. K., Treviño, M., Mele, P., Oberto, A., Larkum, M. E., Gruart, A., Sprengel, R., Delgado-García, J. M., & Hasan, M. T. (2023). Pre- and postsynaptic N-methyl-D-aspartate receptors are required for sequential printing of fear memory engrams. IScience, 26(11), 108050. https://doi.org/10.1016/j.isci.2023.108050
Triolo, C., Maisuradze, M., Li, M., Liu, Y., Ponti, A., Pagot, G., Di Noto, V., Aquilanti, G., Pinna, N., Giorgetti, M., & Santangelo, S. (2023). Charge Storage Mechanism in Electrospun Spinel‐Structured High‐Entropy (Mn0.2Fe0.2Co0.2Ni0.2Zn0.2)3O4 Oxide Nanofibers as Anode Material for Li‐Ion Batteries. Small, 19(46), 2304585. https://doi.org/10.1002/smll.202304585
Vílchez-Cózar, Á., Colodrero, R. M. P., Bazaga-García, M., Marrero-López, D., El-refaei, S. M., Russo, P. A., Pinna, N., Olivera-Pastor, P., & Cabeza, A. (2023). Tuning the activity of cobalt 2-hydroxyphosphonoacetates-derived electrocatalysts for water splitting and oxygen reduction: Insights into the local order by pair distribution function analysis. Applied Catalysis B: Environmental, 337, 122963. https://doi.org/10.1016/j.apcatb.2023.122963
Munn, B. R., Müller, E. J., Aru, J., Whyte, C. J., Gidon, A., Larkum, M. E., & Shine, J. M. (2023). A thalamocortical substrate for integrated information via critical synchronous bursting. Proceedings of the National Academy of Sciences, 120(46), e2308670120. https://doi.org/10.1073/pnas.2308670120
Chen, Y., Wang, H., Chen, H., Zhang, W., Xu, S., Pätzel, M., Ma, C., Wang, C., McCulloch, I., Hecht, S., & Samorì, P. (2023). Quasi‐1D Polymer Semiconductor–Diarylethene Blends: High Performance Optically Switchable Transistors. Advanced Functional Materials, 33(46), 2305494. https://doi.org/10.1002/adfm.202305494
Funk, H., Binyamin, T., Etgar, L., Shargaieva, O., Unold, T., Eljarrat, A., Koch, C. T., & Abou-Ras, D. (2023). Phase Segregation Mechanisms in Mixed-Halide CsPb(BrxI1–x )3 Nanocrystals in Dependence of Their Sizes and Their Initial [Br]:[I] Ratios. ACS Materials Au, 3(6), 687–698. https://doi.org/10.1021/acsmaterialsau.3c00056
Xu, W., Xu, Y., Grzimek, V., Martin, A., Schultz, T., Russo, P. A., Lu, Y., Koch, N., & Pinna, N. (2023). Insights into the kinetics–morphology relationship of 1-, 2-, and 3D TiNb2O7 anodes for Li-ion storage. Nano Research. https://doi.org/10.1007/s12274-023-6201-1
Zorn Morales, N., Rühl, D. S., Sadofev, S., Ligorio, G., List-Kratochvil, E., Kewes, G., & Blumstengel, S. (2023). Strong coupling of monolayer WS2 excitons and surface plasmon polaritons in a planar Ag/WS2 hybrid structure. Physical Review B, 108(16), 165426. https://doi.org/10.1103/PhysRevB.108.165426
Triolo, C., Moulaee, K., Ponti, A., Pagot, G., Di Noto, V., Pinna, N., Neri, G., & Santangelo, S. (2023). Spinel‐Structured High‐Entropy Oxide Nanofibers as Electrocatalysts for Oxygen Evolution in Alkaline Solution: Effect of Metal Combination and Calcination Temperature. Advanced Functional Materials, 2306375. https://doi.org/10.1002/adfm.202306375
Gatsios, C., Opitz, A., Lungwitz, D., Mansour, A. E., Schultz, T., Shin, D., Hammer, S., Pflaum, J., Zhang, Y., Barlow, S., Marder, S. R., & Koch, N. (2023). Surface doping of rubrene single crystals by molecular electron donors and acceptors. Physical Chemistry Chemical Physics, 25(43), 29718–29726. https://doi.org/10.1039/D3CP03640E
Iqbal, Z., Zu, F., Musiienko, A., Gutierrez-Partida, E., Köbler, H., Gries, T. W., Sannino, G. V., Canil, L., Koch, N., Stolterfoht, M., Neher, D., Pavone, M., Muñoz-García, A. B., Abate, A., & Wang, Q. (2023). Interface Modification for Energy Level Alignment and Charge Extraction in CsPbI 3 Perovskite Solar Cells. ACS Energy Letters, 8(10), 4304–4314. https://doi.org/10.1021/acsenergylett.3c01522
Mansour, A. E., Warren, R., Lungwitz, D., Forster, M., Scherf, U., Opitz, A., Malischewski, M., & Koch, N. (2023). Coordination of Tetracyanoquinodimethane-Derivatives with Tris(pentafluorophenyl)borane Provides Stronger p-Dopants with Enhanced Stability. ACS Applied Materials & Interfaces, 15(39), 46148–46156. https://doi.org/10.1021/acsami.3c10373
Yu, J., Shen, Z., Lu, W., Zhu, Y., Liu, Y.-X., Neher, D., Koch, N., & Lu, G. (2023). Composition Waves in Solution‐Processed Organic Films and Its Propagations from Kinetically Frozen Surface Mesophases. Advanced Functional Materials, 33(40), 2302089. https://doi.org/10.1002/adfm.202302089
Liu, Y., Li, Z., Liu, X.-H., Pinna, N., & Wang, Y. (2023). Atomically precise AuxAg25−x nanoclusters with a modulated interstitial Au–Ag microenvironment for enhanced visible-light-driven photocatalytic hydrogen evolution. Nanoscale Horizons, 8(10), 1435–1439. https://doi.org/10.1039/D3NH00235G
Grützmacher, S., Heyl, M., Nardi, M. V., Koch, N., List‐Kratochvil, E. J. W., & Ligorio, G. (2023). Local Manipulation of the Energy Levels of 2D TMDCs on the Microscale Level via Microprinted Self‐Assembled Monolayers. Advanced Materials Interfaces, 10(27), 2300276. https://doi.org/10.1002/admi.202300276
Gonzalez Oliva, I., Maurer, B., Alex, B., Tillack, S., Schebek, M., & Draxl, C. (2023). Hybrid Materials: Still Challenging for Ab Initio Theory? Physica Status Solidi (a), 221(1), 2300170. https://doi.org/10.1002/pssa.202300170
Müller, S., Sparka, J. A., Kuban, M., Draxl, C., & Grunske, L. (2023). Grammar‐based fuzzing of data integration parsers in computational materials science. Software: Practice and Experience, 54(2), 208–224. https://doi.org/10.1002/spe.3266
Li, G., Hu, Y., Li, M., Tang, Y., Zhang, Z., Musiienko, A., Cao, Q., Akhundova, F., Li, J., Prashanthan, K., Yang, F., Janasik, P., Appiah, A. N. S., Trofimov, S., Livakas, N., Zuo, S., Wu, L., Wang, L., Yang, Y., … Abate, A. (2023). Managing Excess Lead Iodide with Functionalized Oxo‐Graphene Nanosheets for Stable Perovskite Solar Cells. Angewandte Chemie International Edition, 62(39), e202307395. https://doi.org/10.1002/anie.202307395
Ghiringhelli, L. M., Baldauf, C., Bereau, T., Brockhauser, S., Carbogno, C., Chamanara, J., Cozzini, S., Curtarolo, S., Draxl, C., Dwaraknath, S., Fekete, Á., Kermode, J., Koch, C. T., Kühbach, M., Ladines, A. N., Lambrix, P., Himmer, M.-O., Levchenko, S. V., Oliveira, M., … Scheffler, M. (2023). Shared metadata for data-centric materials science. Scientific Data, 10(1), 626. https://doi.org/10.1038/s41597-023-02501-8
Juergensen, S., Kessens, M., Berrezueta-Palacios, C., Severin, N., Ifland, S., Rabe, J. P., Mueller, N. S., & Reich, S. (2023). Collective States in Molecular Monolayers on 2D Materials. ACS Nano, 17(17), 17350–17358. https://doi.org/10.1021/acsnano.3c05384
Zhang, W., & Pinna, N. (2023). Integration of Noble Metal Nanocrystals in a Hollow Metal–Organic Framework Shell. Chemistry of Materials, 35(17), 6799–6807. https://doi.org/10.1021/acs.chemmater.3c01112
Saliba, M., Unger, E., Etgar, L., Luo, J., & Jacobsson, T. J. (2023). A systematic discrepancy between the short circuit current and the integrated quantum efficiency in perovskite solar cells. Nature Communications, 14(1), 5445. https://doi.org/10.1038/s41467-023-41263-0
Li, J., Dagar, J., Shargaieva, O., Maus, O., Remec, M., Emery, Q., Khenkin, M., Ulbrich, C., Akhundova, F., Márquez, J. A., Unold, T., Fenske, M., Schultz, C., Stegemann, B., Al‐Ashouri, A., Albrecht, S., Esteves, A. T., Korte, L., Köbler, H., … Unger, E. (2023). Ink Design Enabling Slot‐Die Coated Perovskite Solar Cells with >22% Power Conversion Efficiency, Micro‐Modules, and 1 Year of Outdoor Performance Evaluation. Advanced Energy Materials, 13(33), 2203898. https://doi.org/10.1002/aenm.202203898
Gavini, V., Baroni, S., Blum, V., Bowler, D. R., Buccheri, A., Chelikowsky, J. R., Das, S., Dawson, W., Delugas, P., Dogan, M., Draxl, C., Galli, G., Genovese, L., Giannozzi, P., Giantomassi, M., Gonze, X., Govoni, M., Gygi, F., Gulans, A., … Perez, D. (2023). Roadmap on electronic structure codes in the exascale era. Modelling and Simulation in Materials Science and Engineering, 31(6), 063301. https://doi.org/10.1088/1361-651X/acdf06
Kim, Y., Gensler, M., Kim, J., Janietz, S., Völkel, C., Boeffel, C., Solak, S., Hermerschmidt, F., List-Kratochvil, E. J. W., Han, C. J., Oh, M. S., Park, K., & Wedel, A. (2023). 69‐4: Late‐News Paper: Quantum Dot/Organic Nanohybrids for InP‐based QD‐LEDs and Their Patterning via Electrohydrodynamic Jet Printing. SID Symposium Digest of Technical Papers, 54(1), 982–985. https://doi.org/10.1002/sdtp.16732
Niu, W., Fu, Y., Serra, G., Liu, K., Droste, J., Lee, Y., Ling, Z., Xu, F., Cojal González, J. D., Lucotti, A., Rabe, J. P., Ryan Hansen, M., Pisula, W., Blom, P. W. M., Palma, C., Tommasini, M., Mai, Y., Ma, J., & Feng, X. (2023). Bottom‐up Solution Synthesis of Graphene Nanoribbons with Precisely Engineered Nanopores. Angewandte Chemie International Edition, 62(35), e202305737. https://doi.org/10.1002/anie.202305737
Fabozzi, F. G., Severin, N., Rabe, J. P., & Hecht, S. (2023). Room Temperature On-Surface Synthesis of a Vinylene-Linked Single Layer Covalent Organic Framework. Journal of the American Chemical Society, 145(33), 18205–18209. https://doi.org/10.1021/jacs.3c04730
Wang, J., Russo, P. A., & Pinna, N. (2023). Impact of Surface Hydroxyl Groups on CuO Film Growth by Atomic Layer Deposition. Langmuir, 39(33), 11603–11609. https://doi.org/10.1021/acs.langmuir.3c01109
Taffelli, A., Heyl, M., Favaro, M., Dirè, S., Pancheri, L., List-Kratochvil, E. J. W., Quaranta, A., & Ligorio, G. (2023). Demonstrating the high sensitivity of MoS2 monolayers in direct x-ray detectors. APL Materials, 11(8), 081101. https://doi.org/10.1063/5.0151794
Huang, C. (Dennis), & Hecht, S. (2023). A Blueprint for Transforming Indigos to Photoresponsive Molecular Tools. Chemistry – A European Journal, 29(43), e202300981. https://doi.org/10.1002/chem.202300981
Shen, X., Gallant, B. M., Holzhey, P., Smith, J. A., Elmestekawy, K. A., Yuan, Z., Rathnayake, P. V. G. M., Bernardi, S., Dasgupta, A., Kasparavicius, E., Malinauskas, T., Caprioglio, P., Shargaieva, O., Lin, Y., McCarthy, M. M., Unger, E., Getautis, V., Widmer‐Cooper, A., Herz, L. M., & Snaith, H. J. (2023). Chloride‐Based Additive Engineering for Efficient and Stable Wide‐Bandgap Perovskite Solar Cells. Advanced Materials, 35(30), 2211742. https://doi.org/10.1002/adma.202211742
Haas, B., Boland, T. M., Elsässer, C., Singh, A. K., March, K., Barthel, J., Koch, C. T., & Rez, P. (2023). Atomic Resolution Mapping of Localized Phonon Modes in Silicon Grain Boundaries. Microscopy and Microanalysis, 29(Supplement_1), 618–619. https://doi.org/10.1093/micmic/ozad067.300
Haas, B., Radtke, G., Quillin, S. C., Lovejoy, T. C., Dellby, N., Krivanek, O. L., Hammud, A., Schröder, T., & Koch, C. T. (2023). Mapping Phonon Dispersion Surfaces at Nanometer Scale. Microscopy and Microanalysis, 29(Supplement_1), 356–357. https://doi.org/10.1093/micmic/ozad067.166
Haas, B., Boland, T. M., Elsässer, C., Singh, A. K., March, K., Barthel, J., Koch, C. T., & Rez, P. (2023). Atomic-Resolution Mapping of Localized Phonon Modes at Grain Boundaries. Nano Letters, 23(13), 5975–5980. https://doi.org/10.1021/acs.nanolett.3c01089
Mariotti, S., Köhnen, E., Scheler, F., Sveinbjörnsson, K., Zimmermann, L., Piot, M., Yang, F., Li, B., Warby, J., Musiienko, A., Menzel, D., Lang, F., Keßler, S., Levine, I., Mantione, D., Al-Ashouri, A., Härtel, M. S., Xu, K., Cruz, A., … Albrecht, S. (2023). Interface engineering for high-performance, triple-halide perovskite–silicon tandem solar cells. Science, 381(6653), 63–69. https://doi.org/10.1126/science.adf5872
Kabalan, L., Kowalec, I., Rigamonti, S., Troppenz, M., Draxl, C., Catlow, C. R. A., & Logsdail, A. J. (2023). Investigation of the Pd(1−x) Znx alloy phase diagram using ab initio modelling approaches. Journal of Physics: Condensed Matter, 35(40), 405402. https://doi.org/10.1088/1361-648X/ace01a

2022

Hoock, B., Rigamonti, S., & Draxl, C. (2022). Advancing descriptor search in materials science: feature engineering and selection strategies. New Journal of Physics, 24(11), 113049. https://doi.org/10.1088/1367-2630/aca49c
Taffelli, A., Ligorio, G., Pancheri, L., Quaranta, A., Ceccato, R., Chiappini, A., Nardi, M. V., List-Kratochvil, E. J. W., & Dirè, S. (2022). Large area MoS2 films fabricated via sol-gel used for photodetectors. Optical Materials, 135, 113257. https://doi.org/10.1016/j.optmat.2022.113257
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