Publications
2025
Machine Learning Potentials for Heterogeneous Catalysis
A. Omranpour, J. Elsner, K.N. Lausch, J. Behler, ACS Catal., 2025, 15, , 1616-1634, DOI: 10.1021/acscatal.4c06717
Computation of the heat capacity of water from first principles
M. Shiga, J. Elsner, J. Behler, B. Thomsen, J. Chem. Phys., 2025, 163, DOI: 10.1063/5.0285698.
Atomistic simulations of oxide–water interfaces using machine learning potentials
J. Elsner, K.N. Lausch, J. Behler, Chem. Phys. Rev. 2025, 6, 031310, DOI: 10.1063/5.0268292.
Sustainable electro-organic synthesis of dicarboxylic acids from biogenic shellac
E.P. Rayner, T. Horsten, S. Waldvogel. Green Chem., 2025, DOI: 10.1039/d5gc04392a.
Photocatalytic Hydrogenation of an N2-Derived Re(V) Imido Complex
K. Oelschlegel, M. Heinz, S. Maji, R. Naumann, Y. F. S. Höhle, N. Alizadeh, M. Finger, M. Otte, K. Heinze, M. C. Holthausen, S. Schneider. JACS Au, 2025, DOI: 10.1021/jacsau.5c00525.
Polyoxometalate Aerogels Formed by Organofunctionalized Anderson Polyoxometalates as Low Molecular Weight Gelators
G. Sachdeva, S. Maloul, J. Zolg, R. Müller, M. Mondeshki, E. Ebrahimi, D. Abid , S. A. Chala, C. Neumann, A. Turchanin, J. Biskupek, U. Kaiser, K. Leopold, C. Streb. Adv. Mater. Interfaces, 2025, e00597, DOI:10.1002/admi.202500597.
Machine Learning Potentials for Heterogeneous Catalysis
A. Omranpour, J. Elsner, K. N. Lausch, J. Behler. ACS Catalysis, 2025, 15 (3), 1616-1634, DOI: 10.1021/acscatal.4c06717.
Oxidatively Induced Reductive N2 Binding: A Dinickel-Bridging Bent N2 Radical Anion and Its Redox-Triggered N2 Release
S. I. Mozzi, D. H. Manz, N. Ostermann, R. A. Schulz, P. C. Duan, T. Kothe, M. Diefenbach, S. Dechert, S. Demeshko, V. Krewald, I. Siewert, F. Meyer. J Am Chem Soc, 2025, 147(37), 33679-33690, DOI: 10.1021/jacs.5c09334.
Mechanistic Studies of the Proton-Coupled Electron Transfer Reactivity of a Cobalt Complex with a Proton-Responsive PNP Pincer-Type Ligand
J. Mukherjee, N. Ostermann, J. Pecak, M. Otte, M. Podewitz, I. Siewert, Inorg Chem., 2025, 64(28), 14466-14474, DOI: 10.1021/acs.inorgchem.5c01792.
Electrospun Lignin/ZnO Nanofibrous Membranes for Self-Powered Ultrasensitive Flexible Airflow Sensor and Wearable Device
Y. Zhan, J. Poisson, X. Meng, Z. Wang, L. Chen, T.-H. Wu, R. Koehler, K. Zhang, Adv Mater., 2025, e2502211, DOI: 10.1002/adma.202502211.
Addressing Anharmonic Effects with Density-Fitted Multicomponent Density Functional Theory
L. Hasecke, M. Breitenbach, M. Gimferrer, R. Oswald, R. A. Mata, J Phys Chem A, 2025, 129(15), 3560-3566, DOI: 10.1021/acs.jpca.5c00382.
Kohlenstoffdioxid elektrochemisch nutzbar machen: Eine Unterrichtseinheit zum protonengekoppelten Elektronentransfer.
V. Keune, C. Weidmann, I. Siewert, T. Waitz, Unterricht Chemie, 2025, 206, 32-37, Link.
Resonance-enhanced multiphoton ionization detection of vibrationally excited O2
I. S. Kallos, K. Benfreha, K. Golibrzuch, H. Zhao, I. Bar, T. Schäfer, I. Rahinov, A. M. Wodtke, J. H. Baraban, J Chem Phys, 2025, 162 (5), 051103, DOI: 10.1063/5.0251383.
Structural Snapshots, Trajectory and Thermodynamics of the Reversible μ-1,2-Peroxo/μ-1,1-Hydroperoxo Dicopper(II) Interconversion
C.-J. Spyra, D. Hiller, K. A. Eisenlohr, S. Dechert, S. Demeshko, D. Bhattacharya, J. Lücken, M. C. Holthausen, F. Meyer, Angew Chem Int Ed Engl. , 2025, 64 (4) e202416022. DOI: 10.1002/anie.202416022.
Sorted by publication date; latest first. Authors associated to or financed by CRC 1633 are marked in bold.