Influence of the Substitution Pattern of Terpene-Based Seven-Membered Lactones on Yttrium-Mediated Ring-Opening Polymerization: A Kinetic and Mechanistic Investigation. Chem. Eur. J., (31)38:e202501380, 2025. [PUMA: chemie kaestner kästner theoretische stuttgart theochem] URL
Insights into the Catalytic Mechanism and Selectivity of S-Adenosyl Methionine (SAM)-Dependent Fluorinase toward Carbon–Halogen Bond Formation. J. Chem. Inf. Model., (65)13:6998-7012, 2025. [PUMA: chemie kaestner kästner theoretische stuttgart theochem] URL
Diffusive versus non-diffusive paths to interstellar hydrogen peroxide - A machine-learning-based molecular-dynamics study. Astron. Astrophys., (697):A51, 2025. [PUMA: chemie kaestner kästner theoretische stuttgart theochem]
Postdesorption Fragmentation of Tetradecane in Atom-Probe Tomography Simulated by DFT. J. Phys. Chem. A, (129):3963-3968, 2025. [PUMA: chemie kaestner kästner theoretische stuttgart theochem] URL
Computational Approach for Determining Molecular Diameters and Access to Pores. ACS Catalysis, (15):4798-4816, 2025. [PUMA: chemie kaestner kästner theoretische stuttgart theochem] URL
Structural characterization of surface immobilized platinum hydrides by sensitivity-enhanced 195Pt solid state NMR spectroscopy and DFT calculations. Chem. Sci., (16):1271-1287, 2025. [PUMA: chemie kaestner kästner theoretische stuttgart theochem]
Electrochemical trifluoromethylation of imidazoles: Mechanistic insight from computation. Chem. Phys. Lett., 141842, 2025. [PUMA: 3-4(ii) theoretische stuttgart exc2075 chemie 3 kaestner pn3 pn3-4(II) kästner updated pn theochem] URL
Origin of Stereoselectivity in Ring Opening Metathesis Polymerization with Cationic Molybdenum Imido Alkylidene CAAC Complexes. ACS Catalysis, (15):738-747, 2025. [PUMA: chemie kaestner kästner theoretische stuttgart theochem] URL
Machine learning-driven investigation of the structure and dynamics of the BMIM-BF4 room temperature ionic liquid. Faraday Discuss., (253):129-145, 2024. [PUMA: A-3 theoretische stuttgart chemie 3 kaestner 6 kästner PN theochem]
Acceleration of rovibrational spectrum calculations through sparsity techniques. J. Chem. Phys., (161)20:204101, November 2024. [PUMA: chemie myown rauhut stuttgart theochem] URL
Redox−Acid/Base Phase Diagrams as an Entry to Computational Redox Chemistry. ChemElectroChem, (11)20:e202400301, 2024. [PUMA: theoretische PN3-4(II) stuttgart EXC2075 3-4(II) chemie 3 kaestner PN3 kästner updated PN theochem] URL
Formation of the Interstellar Sugar Precursor, (Z)-1,2-Ethenediol, through Radical Reactions on Dust Grains. Astrophys. J., (974):129, 2024. [PUMA: theoretische PN3-4(II) stuttgart EXC2075 3-4(II) chemie 3 kaestner PN3 kästner updated PN theochem] URL
Hunting for Sulfur-containing Molecules in Space: A Spectroscopic Characterization of Cyclopropenethione Based on High-level Ab Initio Calculations. Astrophys. J., (974)1:73, 2024. [PUMA: chemie myown rauhut stuttgart theochem] URL
Comparison of curvilinear coordinates within vibrational structure calculations based on automatically generated potential energy surfaces. J. Chem. Phys., (161)9:094102, September 2024. [PUMA: chemie myown rauhut stuttgart theochem] URL
Thioformyl cyanide, HC(S)CN, revisited: accurate rovibrational simulations for a molecule observed in interstellar clouds. Mol. Phys., (122)15-16:e2262059, 2024. [PUMA: chemie myown rauhut stuttgart theochem] URL
In-depth exploration of catalytic sites on amorphous solid water: I. The astrosynthesis of aminomethanol. Phys. Chem. Chem. Phys., (26)27:18692-18706, 2024. [PUMA: chemie kaestner kästner theoretische stuttgart theochem]
Performance Tests of the Second-Order Approximate Internally Contracted Multireference Coupled-Cluster Singles and Doubles Method icMRCC2. J. Chem. Theory Comput., (19)23:8671–8688, 2023. [PUMA: chemie koehn myown köhn theoretische] URL
Performance Tests of the Second-Order Approximate Internally Contracted Multireference Coupled-Cluster Singles and Doubles Method icMRCC2. Journal of Chemical Theory and Computation, (19)23:8671–8688, 2023. [PUMA: chemie koehn myown köhn theoretische]
Probing Self-Diffusion of Guest Molecules in a Covalent Organic Framework: Simulation and Experiment. ACS Nano, (18)25:16091-16100, 2024. [PUMA: chemie kaestner kästner theoretische stuttgart theochem] URL
VSCF/VCI theory based on the Podolsky Hamiltonian. J. Chem. Phys., (160)21:214118, June 2024. [PUMA: chemie myown rauhut stuttgart theochem] URL