Publications of the MPI für Kohlenforschung

Konovalova, I. S.; Nöthling, N.; Reiss, G. J. Energetic Perspective on the Crystal Structure Organization Principles of Meta-Halogen-Substituted Anilines. Journal of Molecular Structure 2026, 1349, 143745.

Grigorash, D.; Müller, S.; Heid, E.; Neese, F.; Liakos, D. G.; Riplinger, C.; Garcia-Ratés, M.; Paricaud, P.; Stenby, E. H.; Smirnova, I.; Yan, W. A Comprehensive Approach to Incorporating Intermolecular Dispersion into the OpenCOSMO-RS Model. Part 2: Atomic Polarizabilities. Chemical Engineering Science 2026, 319, 122170.

Cui, M.; Leutzsch, M.; Auer, A. A.; Fürstner, A. Square-Planar Ruthenium Alkylidyne Complexes Undergo Stepwise Rather Than Concerted [2 + 2] Cycloadditions with Alkynes. Angewandte Chemie International Edition 2025, e19905.

Atanasov, M.; Rao, S. V.; Neese, F. A Reflection on Modelling and Examination of Paramagnetic Molecules for Magnetic Storage and Molecular Spintronics. Chemical Science 2025, 16, 18985–18989.

Santra, G. Revisiting Boron Cluster Dihydrogen Bonding: Improved Reference Energies and Benchmark of Localized Coupled Cluster and DFT Methods. International Journal of Quantum Chemistry 2025, 125, e70120.

Yang, J.; Ortega, E.; Jang, J.; Martini, A.; Zhu, J.; Timoshenko, J.; De Bellis, J.; Schüth, F.; Shaikhutdinov, S. Plasma Pretreatment of Pt Single-Atom Precursors Supported on Mechanically Activated Al₂O₃: Enhanced Performance in Propane Dehydrogenation. Journal of the American Chemical Society 2025, 147, 40481–40495.

Lindenbeck, L. M.; Nawadkar, A. P.; Lützenkirchen-Hecht, D.; Drichel, A.; Frauscher, M.; Beele, B. B.; Kuśtrowski, P.; Patil, P.; Pichler, C. M.; Chen, Y.; Yu, Y.; Lehmann, C. W.; Yuan, J.; Rodrigues, B. V. M.; Slabon, A. Electrocatalytic Lignin Depolymerization Enabled by a Biomass-Supported Atomically Dispersed Iron Catalyst. Green Chemistry Letters and Reviews 2025, 18, 2580835.

Grimm, J. A. A.; List, B. Asymmetric Prins Cyclizations of O-Prenylated Salicylaldehydes. Synthesis 2025, 57, 3227–3232.

Khobragade, R.; Mauß, J. M.; Tran, N. K.; Schüth, F. Exploring Milling Atmosphere Effects in Mechanochemical Synthesis of Pd–Cu Supported Catalysts for the Semihydrogenation of Acetylene in Equimolar Ethylene Mixtures. RSC Mechanochemistry 2025, 2, 923–935.

Ni, S.; Stamoulis, A.; Béland, V. A.; Cornella, J. Bismuth-Photocatalysed Heck-Type Coupling with Alkyl and Aryl Electrophiles. Nature Catalysis 2025.

Henriques Pereira, D. P.; Xie, X.; Stewart, S. V.; Subrati, Z.; Beyazay, T.; Paczia, N.; Belz, J.; Volz, K.; Erastova, V.; Tüysüz, H.; Preiner, M. Reduction of NAD and NMN on Mineral Surfaces with H₂ Reveals a Functional Role for the AMP Moiety in a Prebiotic Context. Communications Chemistry 2025, 8, 318.

Mauß, J. M.; Leiting, S.; Farès, C.; Scott, A. G.; Peredkov, S.; DeBeer, S.; Weidenthaler, C.; Schüth, F. A Heterogenized Molecular Catalyst for the Gas-Phase Cyclotrimerization of Acetylene to Benzene. Journal of the American Chemical Society 2025.

Samsonowicz-Gόrski, J.; Ghosh, S.; Tsuji, N.; Leutzsch, M.; Breitenbruch, G.; Nöthling, N.; Kraft, P.; List, B. Catalytic Enantioselective Diels–Alder Reaction of Dienes with Acyclic and α,β- and β,β-Disubstituted Enones. Journal of the American Chemical Society 2025, 147, 39011–39019.

Tüysüz, H. Ligand Reorganization on Au Nanoclusters Boosts Electrocatalytic CO₂ Reduction. Angewandte Chemie International Edition 2025, 64, e202519899.

Neese, F. Response of a General Restricted Open-Shell Hartree–Fock Wave Function. I: Formalism, Analytic Gradients, and Electric and Magnetic Response Properties. The Journal of Physical Chemistry A 2025, 129, 9810–9828.

Abdel Sater, F.; Félix, G.; Sene, S.; Gunatilake, U. B.; Bouvet, B.; Pelluau, T.; Oliviero, E.; Carneiro Neto, A. N.; Dias Carlos, L.; Albela, B.; Bonneviot, L.; Guari, Y.; Larionova, J. Photothermal Heating and Real-Time In Situ Luminescent Thermometry with Iron Oxide Core-Silica Shell Nano-Objects. Small 2025, e8497.

Drosou, M.; Wehrung, I.; Pantazis, D. A.; Orio, M. Accurate Calculation of Electron Paramagnetic Resonance Parameters for Molybdenum Compounds. ChemPhysChem 2025, e202500317.

Krebs, M. L.; Sihag, A. K.; Budiyanto, E.; Tüysüz, H.; Pichler, C. M.; Schüth, F. Efficient Integration of 5-Hydroxymethylfurfural Oxidation to 2,5-Furandicarboxylic Acid with Electrochemical Reduction of CO₂ to Tunable Syngas Production in a Flow Cell. ChemSusChem 2025, e202502122.

Bhatnagar, S.; Felderhoff, M.; Schöbel, J.-H. Solvent-Free Mechanocatalytic Reduction of Nitro Compounds with Hydrogen Gas and its Application in the Synthesis of Drugs and their Intermediates. Advanced Synthesis & Catalysis 2025, 367, e70071.

Neff, T.; Heßdörfer, J.; Bilican, A.; Kolb, L.; Reinert, F.; Krueger, A. Superior Sulfur-Doped Carbon Anodes for Sodium-Ion Batteries through Incorporation of Onion-Like Carbon. Electrochimica Acta 2025, 537, 146912.