Publikationen des 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.

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.

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.

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.

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.

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.

Sun, Q.; Hauda, J.; Tymann, D.; Antoni, P. W.; Goddard, R.; Hansmann, M. M. Ph₂SCCO: A New Versatile CCO-Fragment Transfer Reagent. Angewandte Chemie International Edition 2025, e202518689.

Leyser da Costa Gouveia, T.; Lang, L.; Maganas, D.; Neese, F. General Spin Restricted Open-Shell Configuration Interaction Singles (GS-ROCIS): Implementation of Spin–Orbit Coupling and Zeeman Operators for Calculation of Optical and X-ray Absorption and Magnetic Circular Dichroism Spectra of Magnetically Coupled Transition Metal Systems. The Journal of Physical Chemistry A 2025, 129, 9486–9503.

Garcia-Padilla, E.; Qiu, G. The global kinetic–thermodynamic relationship derived from first principles. Chemical Science 2025, 16, 17494–17505.