Collaboration on Machine-Learned Potentials with IPSuite: A Modular Framework for Learning-on-the-Fly. J. Phys. Chem. B, (128):3662-3676, 2024. [PUMA: 3 A-1 A-3 A-5 A-7 PN PN6 chemie kaestner kästner stuttgart theochem theoretische] URL
Collaboration on Machine-Learned Potentials with IPSuite: A Modular Framework for Learning-on-the-Fly. J. Phys. Chem. B, (128):3662-3676, 2024. [PUMA: A-1 A-3 A-5 A-7 theoretische stuttgart chemie 3 kaestner PN6 kästner PN theochem] URL
Uncertainty-biased molecular dynamics for learning uniformly accurate interatomic potentials. npj Comput. Mater., (10):83, 2024. [PUMA: 6 A-1 PN chemie kaestner kästner stuttgart theochem theoretische] URL
Uncertainty-biased molecular dynamics for learning uniformly accurate interatomic potentials. npj Comput. Mater., (10):83, 2024. [PUMA: A-1 theoretische stuttgart chemie kaestner 6 kästner PN theochem] URL
The reduction behavior of sulfurized polyacrylonitrile (SPAN) in lithium–sulfur batteries using a carbonate electrolyte: a computational study. Phys. Chem. Chem. Phys., (26):9998-10007, 2024. [PUMA: chemie kaestner kästner stuttgart theochem theoretische]
The reduction behavior of sulfurized polyacrylonitrile (SPAN) in lithium–sulfur batteries using a carbonate electrolyte: a computational study. Phys. Chem. Chem. Phys., (26):9998-10007, 2024. [PUMA: chemie kaestner kästner theoretische stuttgart theochem]
Stereoselective Ring Expansion Metathesis Polymerization with Cationic Molybdenum Alkylidyne N-Heterocyclic Carbene Complexes. J. Am. Chem. Soc., (146)12:8435-8446, 2024. [PUMA: chemie kaestner kästner theoretische stuttgart theochem] URL
Chirality Transfer of Stereogenic Boron Centers Enabled by a SN2-Type Mechanism. Organometallics, (43)3:330-340, 2024. [PUMA: chemie kaestner kästner stuttgart theochem theoretische] URL
Chirality Transfer of Stereogenic Boron Centers Enabled by a S$_N$2-Type Mechanism. Organometallics, (43)3:330-340, 2024. [PUMA: chemie kaestner kästner myown stuttgart theochem theoretische] URL
Neutral and Cationic Molybdenum Imido Alkylidene Cyclic Alkyl Amino Carbene (CAAC) Complexes for Olefin Metathesis. Chem. Eur. J., (29)52:e202301818, 2023. [PUMA: chemie kaestner kästner myown stuttgart theochem theoretische] URL
Gas-phase C_60H_n^+q (n = 0–4, q = 0,1) fullerenes and fulleranes: spectroscopic simulations shed light on cosmic molecular structures. Phys. Chem. Chem. Phys., (25):25746-25760, 2023. [PUMA: chemie kaestner kästner stuttgart theochem theoretische]
Cooperative Lewis Acid-1,2,3-Triazolium-Aryloxide Catalysis: Pyrazolone Addition to Nitroolefins as Entry to Diaminoamides. Angew. Chem. Int. Ed., (62):e202307317, 2023. [PUMA: chemie kaestner kästner stuttgart theochem theoretische] URL
Floating in Space: How to Treat the Weak Interaction between CO Molecules in Interstellar Ices. ACS Earth and Space Chem., (7):1423-1432, 2023. [PUMA: chemie kaestner kästner stuttgart theochem theoretische] URL
Use of the N–O Bonds in N-Mesyloxyamides and N-Mesyloxyimides To Gain Access to 5-Alkoxy-3,4-dialkyloxazol-2-ones and 3-Hetero-Substituted Succinimides: A Combined Experimental and Theoretical Study. Synthesis, (55)26:2460-2472, 2023. [PUMA: chemie from:kgugeler kaestner pn3 pn3-4(II) kästner theoretische EXC2075 stuttgart theochem]
Performance of two complementary machine-learned potentials in modelling chemically complex systems. Npj Comput. Mater., (9):129, 2023. [PUMA: chemie from:kgugeler pn6-a1 kaestner kästner pn6 theoretische EXC2075 stuttgart theochem] URL
Use of the N–O Bonds in N-Mesyloxyamides and N-Mesyloxyimides To Gain Access to 5-Alkoxy-3,4-dialkyloxazol-2-ones and 3-Hetero-Substituted Succinimides: A Combined Experimental and Theoretical Study. Synthesis, (55)26:2460-2472, 2023. [PUMA: EXC2075 chemie kaestner kästner pn3 pn3-4(II) stuttgart theochem theoretische]
Performance of two complementary machine-learned potentials in modelling chemically complex systems. Npj Comput. Mater., (9):129, 2023. [PUMA: EXC2075 chemie kaestner kästner pn6 pn6-a1 stuttgart theochem theoretische] URL
Tethering chiral Rh diene complexes inside mesoporous solids: experimental and theoretical study of substituent, pore and linker effects on asymmetric catalysis. Catal. Sci. Technol., (13)12:3709-3724, 2023. [PUMA: chemie kaestner kästner myown stuttgart theochem theoretische]
Tethering chiral Rh diene complexes inside mesoporous solids: experimental and theoretical study of substituent, pore and linker effects on asymmetric catalysis. Catal. Sci. Technol., (13)12:3709-3724, 2023. [PUMA: chemie from:kgugeler myown kaestner kästner theoretische stuttgart theochem]
A Framework and Benchmark for Deep Batch Active Learning for Regression. J. Mach. Learn. Res., (24)164:1–81, 2023. [PUMA: chemie kaestner kästner stuttgart theochem theoretische]