Recent Publications

ZORA Publication List

Publications

• Journal Article

  • 2026

    • Adizov, S. M., Blacque, O., Spingler, B., & Tashkhodzhaev, B. (2026). Structure of a New Indole Alkaloid from Vinca erecta and Alkyl Derivatives of 12-Hydroxynorfluorocurarine Chemistry of Natural Compounds, 62, 102–107. https://doi.org/10.1007/s10600-026-04897-2
    • Manser, B. P., & Deliz Liang, A. (2026). Catalytic $pK_a$ Attenuation in a Hydrolytic Metalloenzyme by Genetic Code Expansion Biochemistry, 65, 559–570. https://doi.org/10.1021/acs.biochem.5c00768
    • Tatarashvili, L., Von Fellenberg, N., Oppelt, K., & Hamm, P. (2026). Monomer and dimer pathways of earth-abundant manganese tricarbonyl pre-catalysts for CO 2 reduction studied by time-resolved IR spectroscopy. Physical Chemistry Chemical Physics (PCCP), 28, 2281–2293. https://doi.org/10.1039/d5cp03590b
    • Schmitz, R. A., Brunner, F. C., Zelder, L. P., & Spingler, B. (2026). Obtaining single crystals containing cationic porphyrins from aqueous solutions: a systematic approach including nano-crystallization, organic modifiers and gel crystallization IU Cr J, 13, 44–52. https://doi.org/10.1107/s2052252525009716
    • Ebrahimi, F., Memarian, H. R., Rudbari, H. A., & Blacque, O. (2026). Pyrazolo[3,4-b]($dihydro$)quinoline-5-ones: Single-crystal exploration, Hirshfeld surface analysis, and DFT calculation Journal of Molecular Structure, 1350, 144141. https://doi.org/10.1016/j.molstruc.2025.144141
    • Lei, F., Bigler, L., Weckerle, C., & Saldanha, L. L. (2026). Discovery of chemical markers for maidong (roots of Ophiopogon japonicus and Liriope spicata): A feature-based molecular networking approach Journal of Pharmaceutical and Biomedical Analysis, 267, 117158. https://doi.org/10.1016/j.jpba.2025.117158
    • Bruegger, J., Emami, A., Nguyen, C., İşci, Ü., Gjuroski, I., Furrer, J., Trincado, M., Spingler, B., Vermathen, P., Gary-Bobo, M., Dumoulin, F., & Vermathen, M. (2026). Effect of fluorinated substituents of Zn phthalocyanine: nanoencapsulation and phototoxicity International Journal of Pharmaceutics, 695, 126771. https://doi.org/10.1016/j.ijpharm.2026.126771
    • Zhang, Z., Wang, Z., Dimitrievska, M., Baljozović, M., Gan, Y., Adams, P., Bae, S., Moehl, T., Niu, W., Guan, X. jiu, & Tilley, S. D. (2026). Silver Ion‐Mediated [hk1]‐Oriented Sb$_2$ Se$_3$ Crystal Growth for Efficient Photoelectrochemical Hydrogen Evolution Advanced Functional Materials, 36, e24173. https://doi.org/10.1002/adfm.202524173
    • Venkatesan, P., Logalakshmi, T., Percino, M. J., & Blacque, O. (2026). Polymorphism and weak noncovalent interactions with unique halogen bonding in the supramolecular assemblies of (Z)-3-[(4-bromophenyl)amino]-2-cyanoprop-2-enoate Structural Chemistry, 37, 905–921. https://doi.org/10.1007/s11224-025-02583-7

  • 2025

    • Tuncay, I., Chang Chien, T.-C., Keller, F., Roithmeyer, H., Sévery, L., Blacque, O., Iannuzzi, M., Delley, M. F., & Tilley, S. D. (2025). Electronic Coupling of Molecular Complexes to Au Electrodes Mediated via Host–Guest Interactions Journal of the American Chemical Society, 148, 330–339. https://doi.org/10.1021/jacs.5c12957
    • Pfister, P., Čavlović, D., Trajkovic, T., Blacque, O., & Juríček, M. (2025). Cethrene’s Catch-22: Is Trading Magnetism for Bistability Inevitable? Organic Letters, 27, 13798–13803. https://doi.org/10.1021/acs.orglett.5c04279
    • Janke, P., Dorbath, E., Stock, G., & Hamm, P. (2025). Universal structure in the relaxation of photoactive proteins Journal of Chemical Physics, 163, 210902. https://doi.org/10.1063/5.0299435
    • Govindaraj Sangeetha, Y. V., Manikandan, B., Selva Ganesan, S., Blacque, O., Percino, M. J., & Subbiah, T. (2025). Investigation of the role of fluorine position in benzoxanthene derivatives in supramolecular assembly: an experimental and theoretical exploration Indian Chemical Society. Journal, 102, 102266. https://doi.org/10.1016/j.jics.2025.102266
    • Huang, C., Triana, C. A., Jia, B., Dongfang, N., Erni, R., Abbott, D. F., Dürr, R. N., Zhao, H., Mougel, V., Mauri-Iannuzzi, M., & Patzke, G. R. (2025). Accelerating Surface Reconstruction in Cobalt Carbodiimides through Structural Defects for Enhanced Oxygen Evolution ACS Nano, 19, 41888–41899. https://doi.org/10.1021/acsnano.5c16842
    • Al-Wahaibi, L. H., Logalakshmi, T., Blacque, O., Percino, M. J., El-Emam, A. A., Thamotharan, S., & Hassan, M. H. (2025). Weak noncovalent interactions of 2,4-disubstituted pyrimidine-5-carbonitriles: Insights from quantum chemical calculations, molecular docking, and molecular dynamics simulations Journal of Molecular Structure, 1348, 143504. https://doi.org/10.1016/j.molstruc.2025.143504
    • Chai, Z., & Luber, S. (2025). Anisotropic Interface Continuum Solvation Model and the Finite-Element Anisotropic Poisson Solver Journal of Chemical Theory and Computation, 21, 11747–11760. https://doi.org/10.1021/acs.jctc.5c01517
    • Zhao, Y., Dongfang, N., Erni, R., Mauri-Iannuzzi, M., & Patzke, G. R. (2025). Dynamics and control of active sites in cobalt diselenide catalysts for overall water electrolysis Nature Communications, 16, 10293. https://doi.org/10.1038/s41467-025-65210-3
    • Bae, S., Moehl, T., Yong, D., Zeng, P., & Tilley, S. D. (2025). A p-type Cu$_2$O photoanode for solar water oxidation Joule, 9, 102172. https://doi.org/10.1016/j.joule.2025.102172
    • Adams, P., Bühler, J., Labordet Álvarez, Á., Tilley, S. D., & Dimitrievska, M. (2025). Raman and IR signatures of [Mo$_3$ S$_4$ $^{4+}$ and [Mo$_3$ S$_13$ $^{2-}$ molybdenum sulphide molecular catalysts for solar hydrogen evolution JPhys Materials, 9, 015001. https://doi.org/10.1088/2515-7639/ae199e
    • Xu, J., Chen, K., Maturilli, A., Laroche, A., Meng, L., Knollenberg, J., & Seeger, S. (2025). Biomass-Derived Polysilsesquioxane Nanofilament Reinforced Porous Aerogel for Durable Passive Radiative Cooling across All Day and Weather Conditions ACS Nano, 19, 38395–38407. https://doi.org/10.1021/acsnano.5c11008
    • Ait Idar, M., El Barkaoui, Y., Hökelek, T., Blacque, O., Cherkaoui, H., & Moussaif, A. (2025). Crystal structure and Hirshfeld surface analysis of 2,6-bis[1-(prop-2-yn-1-yl)-1 $H$ -benzo[$d$]imidazol-2-yl]pyridine 0.144-hydrate Acta Crystallographica Section E: Crystallographic Communications, 81, 1126–1130. https://doi.org/10.1107/s2056989025009740
    • Navarrete, E., Cáceres M, T., Morales, P., Muñoz-Osses, M., Blacque, O., Mesdom, P., Cariou, K., Godoy, F., Gasser, G., Flores, E., & Mascayano, C. (2025). Design, Synthesis, and Evaluation of Organic and Organometallic Pyrazoline Derivatives as Selective Dual COX-2/5-LOX Inhibitors and Potential Anticancer Agents Journal of Medicinal Chemistry, 69, 1387–1402. https://doi.org/10.1021/acs.jmedchem.5c02815
    • Thamotharan, S., Prasanna Kumari, S., Selva Ganesan, S., Blacque, O., & Percino, M. J. (2025). Crystal structure and computational analysis of 1,3-dioxo-2-phenyl-2,3-dihydro-1H-pyrrolo[3,4-c]quinoline 5-oxide, a caspase-3 inhibitor Structural Chemistry, online. https://doi.org/10.1007/s11224-025-02658-5
    • Praxmair, J., Creazzo, F., Tang, D., Zalesak, J., Hörndl, J., Luber, S., & Pokrant, S. (2025). Hydrothermally Synthesized BiVO $_4$ : The Role of KCl as Additive for Improved Photoelectrochemical and Photocatalytic Oxygen Evolution Activity. ChemElectroChem, 12, e202500280. https://doi.org/10.1002/celc.202500280
    • Karpstein, T., Zhong, S., Keller, S., Späne, P., Häberli, C., Panic, G., Blacque, O., Cariou, K., Gasser, G., & Keiser, J. (2025). Multidisciplinary Preclinical Investigations on Ferrocenyl, Ruthenocenyl, and Benzyl Derivatives of Niridazole as New Drug Candidates against Schistosomiasis ChemMedChem, 20, e202500603. https://doi.org/10.1002/cmdc.202500603
    • Redrado, M., Upitak, K., Nemati, F., Mesdom, P., Salluce, G., Sun, F., Robert, C., Blacque, O., Thomas, C. M., & Gasser, G. (2025). Biodegradable Polymeric Delivery Systems of Ruthenium(II) Polypyridyl Complexes for the Treatment of High-Grade Epithelial Ovarian Cancer Chemistry of Materials, 37, 9231–9241. https://doi.org/10.1021/acs.chemmater.5c02113
    • Imlimthan, S., Berton, C., Poty, S., Holland, J. P., & Sarparanta, M. (2025). A Guide to Ex Vivo Biodistribution Studies with Radiotracers in Rodent Models Molecular Imaging and Biology, 27, 883–893. https://doi.org/10.1007/s11307-025-02055-8
    • Abdelrazeq, A. S., Ghabbour, H. A., Blacque, O., Thamotharan, S., El-Emam, A. A., & Elmorsy, M. (2025). Adamantane-linked 1,2,4-triazoles: Crystal structures, in vitro antimicrobial and anti-proliferative activities, and molecular docking analysis Structural Chemistry, online. https://doi.org/10.1007/s11224-025-02621-4
    • Partanen, S. B., Mueller, N., & Fenner, K. (2025). High-Throughput Miniaturized Biotransformation Testing Using Activated Sludge Enables Rapid Chemical Persistence Assessment Environmental Science & Technology Letters, 12, 1561–1566. https://doi.org/10.1021/acs.estlett.5c00859
    • Al-Wahaibi, L. H., Blacque, O., & El-Emam, A. A. (2025). Crystal structure of ($E$)-$N$′-(3,4-dichlorobenzylidene)-3,4,5-trimethoxybenzohydrazide, C$_17H$_16$Cl $_2$N$_2$O$_4$ Zeitschrift Für Kristallographie - New Crystal Structures, 240, 915–917. https://doi.org/10.1515/ncrs-2025-0337
    • Freiburghaus, V., Jeandin, A., Frankiewicz, Ł., Yang, J., & Hartrampf, N. (2025). Development of ArgTag for Scalable Solid-Phase Synthesis of Aggregating Peptides ACS Chemical Biology, 20(11), 2733–2740. https://doi.org/10.1021/acschembio.5c00662
    • Rich, S. L., Hafner, J., Salz, M., Qanbarzadeh, M., Geng, F., Yan, L., Liu, J., Helbling, D. E., Higgins, C. P., & Fenner, K. (2025). FAIR and Effective Communication of Data on Chemical Contaminant Biotransformation in the Environment Environmental Science & Technology Letters, 12, 1462–1470. https://doi.org/10.1021/acs.estlett.5c00753
    • Vogt, J.-R., Schulz, M., Souza Mattos, R., Barbatti, M., PERSICO, M., Granucci, G., Hutter, J., & Hehn, A. (2025). A Density Functional Theory and Semiempirical Framework for Trajectory Surface Hopping on Extended Systems Journal of Chemical Theory and Computation, 21, 10474–10488. https://doi.org/10.1021/acs.jctc.5c01082
    • Turco, E., Tejerina, L., Catarina, G., Ortega Guerrero, A. A., Krane, N., Gross, L., Juríček, M., & Mishra, S. (2025). Multiconfigurational Ground State of a Diradicaloid Characterized at the Atomic Scale Journal of the American Chemical Society, 147, 39616–39622. https://doi.org/10.1021/jacs.5c13039
    • Hernandez-Segura, L. I., & Luber, S. (2025). Spin-Flip TDDFT within the Sternheimer Formulation: A Gaussian and Plane Wave Implementation Journal of Physical Chemistry. A, 129, 9798–9809. https://doi.org/10.1021/acs.jpca.5c05234
    • Cordero Solano, J. A., Hafner, J., McLachlan, M. S., Singer, H., & Fenner, K. (2025). Predicting Micropollutant Removal in Wastewater Treatment Based on Molecular Structure: Benchmark Data and Models Environmental Science & Technology, 59, 22020–22028. https://doi.org/10.1021/acs.est.5c09314
    • Lämmermann, H., Nguyen, J., Tamez‐Fernández, J. F., Kuttler, F., Bortoli Chapalay, J., Chambon, M., Turcatti, G., & Rivera‐Fuentes, P. (2025). Two‐Color Timestamping of Gene Expression with a Chemigenetic Reporter System Chembiochem, 26, e202500494. https://doi.org/10.1002/cbic.202500494
    • Vögtli, M., Helfenstein, I. S., Schläpfer, D., Schuman, M. C., Kneubühler, M., & Damm, A. (2025). Data processing and acquisition geometry impact the estimation of plant trait-based functional richness from airborne imaging spectroscopy Remote Sensing of Environment, 328, 114846. https://doi.org/10.1016/j.rse.2025.114846
    • Meyer, C., McArdell, C. S., Fenner, K., Joss, A., & Hollender, J. (2025). Comparing the abatement of pharmaceuticals and their human metabolites in wastewater treatment plants – Insights from biological and advanced treatment stages Water Research, 285, 123983. https://doi.org/10.1016/j.watres.2025.123983
    • Biedrzycki, M., Martín, J., Genoux, A., Boschi, E., & Nevado, C. (2025). Synthesis of (P^N^C)Gold(III) Complexes via Tandem Oxidative Addition/C–H Auration ACS Organic & Inorganic Au, 5, 322–327. https://doi.org/10.1021/acsorginorgau.5c00057
    • Irrou, E., Ait Elmachkouri, Y., Blacque, O., Kumer, A., MK, K., Oubella, A., Sebbar, N. K., Taha, M. L., & Chagaleti, B. K. (2025). Functionalized Aromatic Sulfones from 1,4‐Benzothiazine‐3‐one‐1,1‐Dioxide: Design, Synthesis, Crystal Structure, and In Silico Evaluation Against SARS‐CoV‐2 Proteins ChemistrySelect, 10, e03748. https://doi.org/10.1002/slct.202503748
    • Bassi, N., Wilhelm, J., Krane, N., Xiang, F., Čmelová, P., Turco, E., Gargiani, P., Pignedoli, C. A., Juríček, M., Fasel, R., Korytár, R., & Ruffieux, P. (2025). Proximity-Driven Magnetic Coupling between an Open-Shell Nanographene and a Rare-Earth Surface Alloy ACS Nano, 19, 33868–33878. https://doi.org/10.1021/acsnano.5c09052
    • Ludwig, C., Massiot, A., Dolcher, E., Blacque, O., Cariou, K., & Gasser, G. (2025). Synthesis of 1,2-Fluorinated Ferrocenes and 1,3-Fluorinated Ferrocenes Organometallics, 44, 2182–2187. https://doi.org/10.1021/acs.organomet.5c00209
    • Grieco, G., Pierini, A., & Pierini, M. (2025). Dynamic processes of the first NHC-substituted rhenium heptahydrides [ReH 7 (NHC) 2 ]. Dalton Transactions, 54, 13246–13256. https://doi.org/10.1039/d5dt01655j
    • El Haddad, S., Blacque, O., Hökelek, T., Labd, T. M., El Ghayati, L., Sebbar, N. K., & Mazzah, A. (2025). Crystal structure and Hirshfeld surface analysis of 4-benzyl-2$H$-benzo[$b$][1,4]oxazin-3(4$H$)-one Acta Crystallographica Section E: Crystallographic Communications, 81, 920–923. https://doi.org/10.1107/s2056989025007686
    • Zhioua, S., Khan, I., Gonzalez, D., Junier, P., & Sieber, S. (2025). Genomic and chemical characterization of cytotoxic Ahp-cyclodepsipeptides from Phormidium using Thamnocephalus platyurus bioassay The Science of the Total Environment, 993, 179750. https://doi.org/10.1016/j.scitotenv.2025.179750
    • 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

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