Recent Publications

ZORA Publication List

Publications

• Journal Article

  • 2025

    • 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(1), 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(15), 7430–7449. https://doi.org/10.1021/acs.jctc.5c00724
    • Alberts, M., Hartrampf, N., & Laino, T. (2025). From Spectra to Structure: AI-Powered 31P NMR Interpretation. Analytical Chemistry, 97(29), 15736–15742. https://doi.org/10.1021/acs.analchem.5c01460
    • 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(30), 26338–26351. https://doi.org/10.1021/jacs.5c04262
    • 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(30), 26338–26351. https://doi.org/10.1021/jacs.5c04262
    • 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(29), 7398–7405. https://doi.org/10.1021/acs.jpclett.5c01216
    • Hamdaoui, Mustapha; Cornaton, Yann; Lu, Xingyu; Shi, Xiaohuo; Zhang, Huan; Liu, Jiyong; Spingler, Bernhard; Sun, Jizeng; Djukic, Jean-Pierre; Duttwyler, Simon (2025). Quantum Hydrogen Tunneling in an Iridium Dihydride Complex Journal of the American Chemical Society, 147(27):23458-23472.
    • 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(7), 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(5), 773–774. https://doi.org/10.1515/ncrs-2025-0245
    • Hu, Y., Schreyer, T., & Nevado, C. (2025). Advancing Sulfinyl Radical Chemistry: An Asymmetric Smiles Rearrangement with Chiral Sulfoxides Angewandte Chemie Internationale Edition, 64(33), e202509470. https://doi.org/10.1002/anie.202509470
    • Creazzo, F. (2025). Engineering of MoSe$_2$ and WSe$_2$ Monolayers and Heterostructures by DFT-Molecular Dynamics Simulations ACS Applied Materials & Interfaces, 17(27), 39676–39693. https://doi.org/10.1021/acsami.5c07971
    • 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(23), 234305. https://doi.org/10.1063/5.0266728
    • 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(13), 11407–11416. https://doi.org/10.1021/acscatal.5c02249
    • 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(7), 2037–2047. https://doi.org/10.1021/acsinfecdis.5c00340
    • Emmert, S., Rovira, A., & Rivera Fuentes, P. (2025). Fluorescence Lifetime Multiplexing with Environment‐Sensitive Chemigenetic Probes Chembiochem, 26(12), e202500174. https://doi.org/10.1002/cbic.202500174
    • 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(25), 21492–21500. https://doi.org/10.1021/jacs.5c02231
    • 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(2), 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(24), 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(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(6), 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(4), 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(11), 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(8), 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(6), 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(6), 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(20), 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(6), 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(22), 18380–18385. https://doi.org/10.1021/jacs.4c17024
    • Bhandary, Subhrajyoti; Ryan, Tara; Rao, Pavan Sreenivasa; O'Dowd, Noel; Linden, Anthony; Kaczmarek, Anna M; Guerin, Sarah; Van Hecke, Kristof (2025). Elusive Interplay of 3D Structural Similarity and Twinning in Mechanical Flexibility of Luminescent Organic Crystals Small, 21(19):2501145.
    • 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(6), 469–472. https://doi.org/10.1107/s2056989025003755
    • 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(6), 2632–2640. https://doi.org/10.1021/jacsau.5c00223
    • 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(5–6), 383–401. https://doi.org/10.1002/jhet.4951
    • 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(19), 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(3), 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(5), 381–384. https://doi.org/10.1107/s2056989025003032
    • García-Raso, Ángel; Terrón, Ángel; Fiol, Juan J; López-Zafra, Adela; Herreros, Marino; Capilla, Inés; Domínguez, Miguel A; Barceló-Oliver, Miquel; Spingler, Bernhard; Frontera, Antonio (2025). Synthesis, X-ray characterization, and DFT study of six deferiprone analogues Journal of Molecular Structure THEOCHEM, 1326:141123.
    • Linden, Anthony; Egli, Daniel H; Heimgartner, Heinz (2025). Transformations of thiocarbonyls into alkenes $via$ Barton–Kellogg olefination Acta Crystallographica. Section C, Structural Chemistry, 81(4):238-245.
    • Mendoz Diaz, O., Tell, A., Hangartner, S., Hutter, J., Stalder, U., Friedl, H., Buser, A. M., Kern, S., Bigler, L., Bleiner, D., & Heeb, N. V. (2025). Determination of chlorinated paraffins and olefins in plastic consumer products of the Swiss market Chemosphere, 374, 144239. https://doi.org/10.1016/j.chemosphere.2025.144239
    • 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
    • Kręcijasz, Remigiusz B; Malinčík, Juraj; Mathew, Simon; Štacko, Peter; Šolomek, Tomáš (2025). Strain-Induced Photochemical Opening of Ferrocene[6]cycloparaphenylene: Uncaging of Fe$^{2+}$ with Green Light Journal of the American Chemical Society, 147(12):10231-10237.
    • Palaferri, L., Cheng-Sánchez, I., & Nevado, C. (2025). Recent Advances in CBP/EP300 Degraders Chimia, 79(3), 137–145. https://doi.org/10.2533/chimia.2025.137
    • Wang, Z., Ferreira Rodrigues, C., Jurt, S., Domínguez-Martín, A., Johannsen, S., & Sigel, R. K. O. (2025). Elucidating the solution structure of the monomolecular $BCL2$ RNA G-quadruplex: a new robust NMR assignment approach Chemical Science, 16(22), 9669–9678. https://doi.org/10.1039/d5sc01416f
    • Katkeviciute, E., Bircher, A., Sanchez, R., Schwill, M., Dorst, A., Morsy, Y., Conde, J., Zamboni, N., Gademann, K., Scharl, M., & Montalban-Arques, A. (2025). Bacteria-derived 3-hydroxydodecanoic acid induces a potent anti-tumor immune response via the GPR84 receptor Cell Reports, 44(3), 115357. https://doi.org/10.1016/j.celrep.2025.115357
    • Creazzo, F., Sivula, K., & Luber, S. (2025). DFT-metadynamics insights on the origin of the oxygen evolution kinetics at the (100)-WSe2 surface IScience, 28(3), 112045. https://doi.org/10.1016/j.isci.2025.112045
    • Berton, C., & Holland, J. P. (2025). Light-induced chemistry for protein functionalisation Chemical Communications, 61(28), 5234–5252. https://doi.org/10.1039/d4cc06529h
    • Kumar, R., & Luber, S. (2025). Electric Dipole Polarizability Calculation for Periodic and Non‐Periodic Systems using Atomic‐Orbitals‐based Linear Response Theory Helvetica Chimica Acta, 108(5), e202400130. https://doi.org/10.1002/hlca.202400130
    • Augustinowitz, Till; Schiavon, Lucia; Mücke, Katharina; Schwarz-Herzke, Beryl; Drescher, Dieter; Brunello, Giulia; Becker, Kathrin (2025). Is simultaneous placement of orthodontic mini-implants and skeletally anchored appliances advisable? : CBCT-based cadaver study comparing the accuracy of the digital workflow with methods requiring two visits Journal of Orofacial Orthopedics / Fortschritte der Kieferorthopädie:Epub ahead of print.
    • Chesnokov, G. A., Schellenberg, M., Keller, K., Linden, A., & Gademann, K. (2025). Syntheses of Structurally Complex Marine Cyclopropyl‐Diterpenoids: Peyssonnoside A and Its Aglycon Chemistry, 31(26), e202500254. https://doi.org/10.1002/chem.202500254

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