Recent Publications

ZORA Publication List

Publications

• Journal Article

  • 2025

    • 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
    • Bilichenko, M., Tocci, G., & Mauri-Iannuzzi, M. (2025). The role of confinement and surface charge on electrical and diffusio-osmotic conductivity of electrolyte solutions from ab initio methods Journal of Chemical Physics, 163, 134702. https://doi.org/10.1063/5.0288310
    • 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
    • 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
    • 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
    • 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
    • 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 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
    • 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 $^{31}$P 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
    • 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 Fe$^{IV}$=O Accumulation on Photoanode Surfaces Journal of the American Chemical Society, 147, 21492–21500. https://doi.org/10.1021/jacs.5c02231
    • 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
    • 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
    • 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
    • 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
    • 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
    • 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
    • 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
    • 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
    • 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
    • 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

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