Recent Publications

ZORA Publication List

Publications

• Journal Article

  • 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(1), 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(50), 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(21), 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(12), 102266. https://doi.org/10.1016/j.jics.2025.102266
    • 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
    • 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(49), 41888–41899. https://doi.org/10.1021/acsnano.5c16842
    • Zhang, Z., Wang, Z., Dimitrievska, M., Baljozović, M., Gan, Y., Adams, P., Bae, S., Moehl, T., Niu, W., Guan, X. jiu, & Tilley, S. D. (2025). Silver Ion‐Mediated [hk1]‐Oriented Sb$_2$ Se$_3$ Crystal Growth for Efficient Photoelectrochemical Hydrogen Evolution Advanced Functional Materials, e24173. https://doi.org/10.1002/adfm.202524173
    • 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(1), 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(11), 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(1), 015001. https://doi.org/10.1088/2515-7639/ae199e
    • 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(12), 1126–1130. https://doi.org/10.1107/s2056989025009740
    • 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(44), 38395–38407. https://doi.org/10.1021/acsnano.5c11008
    • Chai, Z., & Luber, S. (2025). Anisotropic Interface Continuum Solvation Model and the Finite-Element Anisotropic Poisson Solver Journal of Chemical Theory and Computation, 21(22), 11747–11760. https://doi.org/10.1021/acs.jctc.5c01517
    • 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(2), 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
    • 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(23), 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(22), 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(6), 883–893. https://doi.org/10.1007/s11307-025-02055-8
    • 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(11), 1561–1566. https://doi.org/10.1021/acs.estlett.5c00859
    • 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
    • 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(6), 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(11), 1462–1470. https://doi.org/10.1021/acs.estlett.5c00753
    • 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(43), 39616–39622. https://doi.org/10.1021/jacs.5c13039
    • 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(20), 10474–10488. https://doi.org/10.1021/acs.jctc.5c01082
    • 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(42), 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(41), 22020–22028. https://doi.org/10.1021/acs.est.5c09314
    • 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(22), e202500280. https://doi.org/10.1002/celc.202500280
    • 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(19), e202500494. https://doi.org/10.1002/cbic.202500494
    • Vögtli, Marius; Helfenstein, Isabelle S; Schläpfer, Daniel; Schuman, Meredith Christine; Kneubühler, Mathias; Damm, Alexander (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.
    • 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
    • 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(40), 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(38), 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(19), 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(35), 13246–13256. https://doi.org/10.1039/d5dt01655j
    • Venkatesan, P., Logalakshmi, T., Percino, M. J., & Blacque, O. (2025). 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, online. https://doi.org/10.1007/s11224-025-02583-7
    • 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(10), 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(36), 32571–32579. https://doi.org/10.1021/jacs.5c07109
    • 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(5), 322–327. https://doi.org/10.1021/acsorginorgau.5c00057
    • 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(33), 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(33), 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(32), 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(3), 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(32), 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(8), 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(31), 16192–16203. https://doi.org/10.1021/acs.inorgchem.5c02730

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