Recent Publications

ZORA Publication List

Publications

• Journal Article

  • 2025

    • Kradolfer, F., Maake, C., & Spingler, B. (2025). Synergistic effects of combining phototherapeutics with traditional treatment modalities in oncology Chemical Communications, 61, 14757–14772. https://doi.org/10.1039/d5cc02816g
    • Tamez-Fernández, J. F., Steven, C., Nguyen, J., & Rivera Fuentes, P. (2025). Potent Inducers of Paraptosis through Electronic Tuning of Hemicyanine Electrophiles Journal of the American Chemical Society, 147, 32571–32579. https://doi.org/10.1021/jacs.5c07109
    • Bleiner, D., Rameshbabu, S., & Von Ballmoos, J. (2025). Fingerprinting materials oxidation using laser-induced XUV spectroscopy (LIXS) Analytical and Bioanalytical Chemistry, 1–13. https://doi.org/10.1007/s00216-025-06067-9
    • Hu, X., Ribadeau-Dumas, L., & Nevado, C. (2025). Redox-neutral photocatalytic cleavage and $gem$-difluoroalkenylation of lignin linkages Science Advances, 11, eady2227. https://doi.org/10.1126/sciadv.ady2227
    • Zhou, L., Salluce, G., Mesdom, P., Redrado, M., Gourdon-Grünewaldt, L., Hidalgo, S., Cariou, K., Gasser, G., & Blacque, O. (2025). Synthesis, Characterization, and Biological Evaluation of Iron(III)-N-Heterocyclic Carbene Complexes as Photosensitizers for Photodynamic Therapy and Chemotherapeutics against Cancer. Inorganic Chemistry, 64, 17058–17065. https://doi.org/10.1021/acs.inorgchem.5c03185
    • Kuznetsov, K. M., Mesdom, P., Purkait, K., Blacque, O., Cariou, K., Gasser, G., & Winter, A. H. (2025). Phototoxicity of hydroxymethyl-BODIPYs: are photocages that innocent? Chemical Science, 16, 14553–14563. https://doi.org/10.1039/d5sc04032a
    • Walicka, D. I., Blacque, O., White, J. S., Klimczuk, T., & Von Rohr, F. (2025). Magnetism in EuAlSi and the $Eu_{1-x} Sr_{x}$ solid solution Physical Review Research, 7, 033126. https://doi.org/10.1103/69sn-hpxm
    • Hanasaki, K., de Jong, T. F., Komarov, K., Kumar, R., Mališ, M., Mattiat, J., Hernandez-Segura, L. I., Schreder, L., Sinyavskiy, A., & Luber, S. (2025). Exploring Excited-State Electronic Structure, Spectroscopy, and Nonadiabatic Dynamics with CP2K’s Multifaceted Approach Journal of Physical Chemistry. A, 129, 7313–7344. https://doi.org/10.1021/acs.jpca.5c02969
    • Elmachkouri, Y. A., Irrou, E., Thiruvalluvar, A. A., Blacque, O., Ouachtak, H., El Ghayati, L., Anouar, E. H., Mague, J. T., Essassi, E. M., Sebbar, N. K., & Taha, M. L. (2025). Synthesis, Crystal Structure, Molecular Docking, and Molecular Dynamics Simulations of 2,5‐Substituted Pyrazolo[4′,3′:5,6]Pyrano[2,3‐$d$]Pyrimidines as Selective Ligands for Adenosine A$_1$ and A$_2A Receptors Journal of Heterocyclic Chemistry, 62, 518–534. https://doi.org/10.1002/jhet.70004
    • Scalese, G., Pérez, N., Pereyra, J., Sanabria, Y., Blacque, O., Pérez-Díaz, L., & Gambino, D. (2025). Broadening the chemical diversity of oxidovanadium(V) complexes for targeting neglected tropical diseases Journal of Inorganic Biochemistry, 269, 112891. https://doi.org/10.1016/j.jinorgbio.2025.112891
    • Zhong, S., Kalamatianou, A., Scalese, G., O’Beirne, C., Redrado, M., Blacque, O., Tomasoni, C., Logé, C., Albassier, M., Ourliac-Garnier, I., Pagniez, F., Le Pape, P., Pérez-Díaz, L., Gambino, D., Comini, M. A., Cariou, K., & Gasser, G. (2025). Synthesis and Biological Evaluation of Itraconazole Derivatives: Design in an Old Scaffold Inorganic Chemistry, 64, 16192–16203. https://doi.org/10.1021/acs.inorgchem.5c02730
    • Du, X., Lennon, M. E., Kriticou, G., & Nevado, C. (2025). Vinyl cyclopropanes as a unifying platform for enantioselective remote difunctionalization of alkenes Nature Communications, 16, 6958. https://doi.org/10.1038/s41467-025-61363-3
    • Sinyavskiy, A., Mališ, M., & Luber, S. (2025). Bridging the Gap between Variational and Perturbational DFT-Based Methods for Calculating Excited States Journal of Chemical Theory and Computation, 21, 7430–7449. https://doi.org/10.1021/acs.jctc.5c00724
    • Civettini, D. R., Triana, C. A., De Jong, T. F., Abbott, D. F., Dürr, R. N., Luber, S., Mougel, V., & Patzke, G. R. (2025). Structure and Catalytic Properties of Homo- and Heterometallic Iron(II)-Based Di(2-pyridyl)ketone Oxoclusters Journal of the American Chemical Society, 147, 26338–26351. https://doi.org/10.1021/jacs.5c04262
    • Alberts, M., Hartrampf, N., & Laino, T. (2025). From Spectra to Structure: AI-Powered 31P NMR Interpretation. Analytical Chemistry, 97, 15736–15742. https://doi.org/10.1021/acs.analchem.5c01460
    • Ernst, M., Hutter, J., & Battaglia, S. (2025). Extensive Band Gap Tunability in Covalent Organic Frameworks via Metal Intercalation and High Pressure Journal of Physical Chemistry Letters, 16, 7398–7405. https://doi.org/10.1021/acs.jpclett.5c01216
    • Hamdaoui, M., Cornaton, Y., Lu, X., Shi, X., Zhang, H., Liu, J., Spingler, B., Sun, J., Djukic, J.-P., & Duttwyler, S. (2025). Quantum Hydrogen Tunneling in an Iridium Dihydride Complex Journal of the American Chemical Society, 147, 23458–23472. https://doi.org/10.1021/jacs.4c17482
    • Golaz, D., Bürgi, L., Egli, M., Bigler, L., & Pessi, G. (2025). The Siderophore Phymabactin Facilitates the Growth of the Legume Symbiont Paraburkholderia phymatum in Aluminium-Rich Martian Soil Life, 15, 1044. https://doi.org/10.3390/life15071044
    • Al-Wahaibi, L. H., Blacque, O., El-Emam, A. A., & Tiekink, E. (2025). Crystal structure of 4-cyclohexyl-5-(thiophen-2-yl)-2,4-dihydro-3 $H$-1,2,4-triazole-3-thione, C$_12$H$_15$N$_3$S$_2$ Zeitschrift Für Kristallographie - New Crystal Structures, 240, 773–774. https://doi.org/10.1515/ncrs-2025-0245
    • Creazzo, F. (2025). Engineering of MoSe$_2$ and WSe$_2$ Monolayers and Heterostructures by DFT-Molecular Dynamics Simulations ACS Applied Materials & Interfaces, 17, 39676–39693. https://doi.org/10.1021/acsami.5c07971
    • Li, J., Chen, H., Liu, S., Wang, Y., Wan, W., Zhao, Y., Triana, C. A., Xu, Z., & Patzke, G. R. (2025). Accelerated Recombination Reaction through Interfacial FeIV=O Accumulation on Photoanode Surfaces. Journal of the American Chemical Society, 147, 21492–21500. https://doi.org/10.1021/jacs.5c02231
    • Hu, Y., Schreyer, T., & Nevado, C. (2025). Advancing Sulfinyl Radical Chemistry: An Asymmetric Smiles Rearrangement with Chiral Sulfoxides Angewandte Chemie Internationale Edition, 64, e202509470. https://doi.org/10.1002/anie.202509470
    • Huang, C., Triana, C., Jia, B., Erni, R., Zhao, H., & Patzke, G. R. (2025). $Operando$ Tracking of the Structural Evolution of Copper Carbodiimide during Electrocatalytic Nitrate Reduction ACS Catalysis, 15, 11407–11416. https://doi.org/10.1021/acscatal.5c02249
    • Jouan, A., Jonusas, M., Vincent, J., Bernhardt, S., Tauvy, M., Jacquart, M., Helbing, J., Chin, W., & Crépin, C. (2025). Vibrational dynamics of iron pentacarbonyl [Fe(CO)5] in liquid alkanes revisited Journal of Chemical Physics, 162, 234305. https://doi.org/10.1063/5.0266728
    • Emmert, S., Rovira, A., & Rivera Fuentes, P. (2025). Fluorescence Lifetime Multiplexing with Environment‐Sensitive Chemigenetic Probes Chembiochem, 26, e202500174. https://doi.org/10.1002/cbic.202500174
    • Karpstein, T., Kalamatianou, A., Keller, S., Späne, P., Häberli, C., Odermatt, A., Blacque, O., Cariou, K., Gasser, G., & Gasser, G. (2025). Synthesis and Multidisciplinary Preclinical Investigations of Ferrocenyl, Ruthenocenyl, and Benzyl Derivatives of Thiabendazole as New Drug Candidates against Soil-Transmitted Helminth Infections ACS Infectious Diseases, 11, 2037–2047. https://doi.org/10.1021/acsinfecdis.5c00340
    • Li, M., Lan, J., Wilkins, D. M., Rybkin, V. V., Mauri-Iannuzzi, M., & Hutter, J. (2025). Quantum Dynamics of Water from Møller-Plesset Perturbation Theory via a Neural Network Potential Communications in Computational Chemistry, 7, 88–96. https://doi.org/10.4208/cicc.2025.88.01
    • Hashemi, N., Marks, W. R., Civettini, D. R., Triana, C. A., Nandy, S., Bikas, R., Notash, B., Rameshbabu, S., Müller, A., Wichser, A., Vockenhuber, C., Bleiner, D., Chae, K. H., Patzke, G. R., & Najafpour, M. M. (2025). A Cubane-Like Cobalt Complex in Water Oxidation: Synthesis, True Catalyst, and Catalytic Mechanism Inorganic Chemistry, 64, 12264–12276. https://doi.org/10.1021/acs.inorgchem.5c01657
    • Krane, N., Turco, E., Bernhardt, A., Juríček, M., Fasel, R., & Ruffieux, P. (2025). Vibrational Excitations in Magnetic Triangular Nanographenes Nano Letters, 25, 10090–10095. https://doi.org/10.1021/acs.nanolett.5c01921
    • Gosselé, K. A., Latino, I., Laul, E., Kirillova, M. S., Pascanu, V., Carloni, E., Bedi, R. K., Pizzichetti, C., Caflisch, A., González, S. F., & Nevado, C. (2025). Selective CBP/EP300 Bromodomain Inhibitors: Novel Epigenetic Tools to Counter TNF-α-Driven Inflammation JACS Au, 5, 2491–2499. https://doi.org/10.1021/jacsau.5c00085
    • Al-Wahaibi, L. H., Blacque, O., El-Emam, A. A., & Tiekink, E. (2025). Crystal structure of $N$-(adamantan-1-yl)-4-methylpiperazine-1-carbothioamide, C$_16$H$_27$N$_3$S Zeitschrift Für Kristallographie - New Crystal Structures, 240, 675–677. https://doi.org/10.1515/ncrs-2025-0194
    • Ren, J., Mathew, A., Rodríguez‐García, M., Regli, C. C., Blacque, O., Spingler, B., Sieber, S., Eberl, L., & Gademann, K. (2025). Valdiazen Derivatives for Chemoproteomic Studies in $Burkholderia$ $cenocepacia$ H111 Chembiochem, 26, e202400945. https://doi.org/10.1002/cbic.202400945
    • Chai, Z., & Luber, S. (2025). Functional analytic derivation and CP2K implementation of the SCCS model based on the solvent-aware interface Computer Physics Communications, 311, 109563. https://doi.org/10.1016/j.cpc.2025.109563
    • Verma, S., Malmberg, R., Langley, J., Mylvaganam, K., Cox, N., Blacque, O., & Venkatesan, K. (2025). Room‐Temperature Luminescence from a Biscyclometalated Platinum(II) Complex Bearing Radical as Ancillary Ligand ChemPlusChem, 90, e202500292. https://doi.org/10.1002/cplu.202500292
    • Al-Wahaibi, L. H., Chakraborty, A., Warda, E. T., Blacque, O., Percino, M. J., El-Emam, A. A., & Thamotharan, S. (2025). Experimental and computational investigations of two N′-(adamantan-2-ylidene)-substituted benzohydrazide derivatives: crystal structures, antiproliferative activity, molecular docking, and molecular dynamics simulations Structural Chemistry, 36, 2319–2336. https://doi.org/10.1007/s11224-025-02512-8
    • Cieslik, P. A., Roth, D., Nisli, E., Genz, J., Berton, C., Grundler, P. V., Hillhouse, C. C., Moiseeva, A. N., Nolff, M. C., Braband, H., Van Der Meulen, N., & Holland, J. P. (2025). Light-Induced Synthesis and Radiotheranostic Treatment of Gastric Cancer with $^161$Tb-Labeled Monoclonal Antibodies JACS Au, 5, 2606–2618. https://doi.org/10.1021/jacsau.5c00219
    • Salim, M. D., Ferrara, I., Blacque, O., & Gademann, K. (2025). Synthesis of 2-acetylnoviosamine derivatives by hydrogenolytic cleavage of a spirocyclopropane Organic & Biomolecular Chemistry, 23, 4873–4878. https://doi.org/10.1039/d5ob00469a
    • Hajiashrafi, T., Afzali, N., Tarighi, S., Rudbari, H. A., & Blacque, O. (2025). A Samarium Rod‐MOF With Benzophenone‐4,4´‐Dicarboxylate Linker: A Catalyst for Glycerol Acetalization to Solketal Applied Organometallic Chemistry, 39, e70151. https://doi.org/10.1002/aoc.70151
    • Woods, J. F., Zhang, K., Peterschmitt, J., Blacque, O., Santiso-Quinones, G., Samperisi, L., Vargas Jentzsch, A., & Rickhaus, M. (2025). A Supramolecular Nanosheet Assembled from Carpyridines and Water Journal of the American Chemical Society, 147, 18380–18385. https://doi.org/10.1021/jacs.4c17024
    • Bhandary, S., Ryan, T., Rao, P. S., O’Dowd, N., Linden, A., Kaczmarek, A. M., Guerin, S., & Van Hecke, K. (2025). Elusive Interplay of 3D Structural Similarity and Twinning in Mechanical Flexibility of Luminescent Organic Crystals Small, 21, 2501145. https://doi.org/10.1002/smll.202501145
    • Aboutofil, F. E., Mustaphi, N. E. H., Blacque, O., Hökelek, T., El Ghayati, L., Sebbar, N. K., & Mazzah, A. (2025). Synthesis and crystal structure of 3-(2-{3-[2-(2-oxooxazolidin-3-yl)ethoxy]quinoxalin-2-yloxy}ethyl)oxazolidin-2-one Acta Crystallographica Section E: Crystallographic Communications, 81, 469–472. https://doi.org/10.1107/s2056989025003755
    • Irrou, E., Elmachkouri, Y. A., Sert, Y., Blacque, O., Hassan, O., Lhoussaine, E. G., Essassi, E. M., Sebbar, N. K., & Taha, M. L. (2025). Synthesis of Some Acyclonucleosides Analogs of 1,4‐Benzothiazine and Their Sulfonates Derivatives: Crystal Structure, Spectroscopic Characterization, DFT Calculations, Hirshfeld Surface Analysis, and Molecular Docking With $Mycobacterium$ $tuberculosis$ Journal of Heterocyclic Chemistry, 62, 383–401. https://doi.org/10.1002/jhet.4951
    • Russo, M., Zielinska, D., Hanc, K., Ramundo, A., Meier, D., Szabo, A., & Štacko, P. (2025). Near-Infrared-Activated Photocages Made to Order: Late-Stage Caging Protocol JACS Au, 5, 2632–2640. https://doi.org/10.1021/jacsau.5c00223
    • Kumar, R., & Luber, S. (2025). Calculation of Vibrational Circular Dichroism Spectra Employing Nuclear Velocity Perturbation or Magnetic Field Perturbation Theory Using an Atomic-Orbital-Based Linear Response Approach Journal of Physical Chemistry. A, 129, 4325–4336. https://doi.org/10.1021/acs.jpca.5c01344
    • Asgari, M., Memarian, H. R., Sabzyan, H., Rudbari, H. A., & Blacque, O. (2025). Crystal structure analysis and computational study of 4,5-dihydro-1,2,4-oxadiazoles Journal of Molecular Structure, 1330, 141534. https://doi.org/10.1016/j.molstruc.2025.141534
    • Al-Wahaibi, L. H., Blacque, O., Tiekink, E., & El-Emam, A. A. (2025). Crystal structure of 3-[(4-phenylpiperidin-1-yl)methyl]-5-(thiophen-2-yl)-2,3-dihydro-1,3,4- oxadiazole-2-thione, C$_18$H$_19$N$_3$OS$_2$ Zeitschrift Für Kristallographie - New Crystal Structures, 240, 491–493. https://doi.org/10.1515/ncrs-2025-0074
    • Faraj, I., El Ghayati, L., Blacque, O., Hökelek, T., Essassi, E. M., Sebbar, N. K., & Mazzah, A. (2025). Synthesis and crystal structure of 2-(2,4-dioxo-6-methylpyran-3-ylidene)-4-(4-hydroxyphenyl)-2,3,4,5-tetrahydro-1$H$-1,5-benzodiazepine Acta Crystallographica Section E: Crystallographic Communications, 81, 381–384. https://doi.org/10.1107/s2056989025003032
    • Miró-Vinyals, C., Emmert, S., Grammbitter, G., Jud, A., Kockmann, T., & Rivera Fuentes, P. (2025). Characterization of the glutathione redox state in the Golgi apparatus Redox Biology, 81, 103560. https://doi.org/10.1016/j.redox.2025.103560
    • García-Raso, Á., Terrón, Á., Fiol, J. J., López-Zafra, A., Herreros, M., Capilla, I., Domínguez, M. A., Barceló-Oliver, M., Spingler, B., & Frontera, A. (2025). Synthesis, X-ray characterization, and DFT study of six deferiprone analogues Journal of Molecular Structure THEOCHEM, 1326, 141123. https://doi.org/10.1016/j.molstruc.2024.141123
    • Linden, A., Egli, D. H., & Heimgartner, H. (2025). Transformations of thiocarbonyls into alkenes $via$ Barton–Kellogg olefination Acta Crystallographica. Section C, Structural Chemistry, 81, 238–245. https://doi.org/10.1107/s2053229625002074

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