Positioning of grid points for spanning potential energy surfaces–How much effort is really needed?. J. Chem. Phys., (158)14:144118, 2023. [PUMA: myown theoretische EXC2075 stuttgart from:danielborn chemie kaestner pn3 kästner rauhut theochem] URL
Transfer learning for chemically accurate interatomic neural network potentials. Phys. Chem. Chem. Phys., (25)7:5383-5396, 2023. [PUMA: chemie kaestner kästner pn6 theoretische EXC2075 stuttgart from:danielborn theochem]
Exploring chemical and conformational spaces by batch mode deep active learning. Digital Discovery, (1):605-620, 2022. [PUMA: chemie kaestner kästner pn6 theoretische EXC2075 stuttgart from:danielborn theochem]
Desorption of organic molecules from interstellar ices, combining experiments and computer simulations: Acetaldehyde as a case study. Astron. Astrophys., (664):A169, 2022. [PUMA: chemie kaestner pn3 kästner theoretische EXC2075 stuttgart from:danielborn theochem]
Hydrogen abstraction reactions in formic and thioformic acid isomers by hydrogen and deuterium atoms. Astron. Astrophys., (663):A41, 2022. [PUMA: EXC2075 chemie from:danielborn kaestner kästner pn3 stuttgart theochem theoretische]
Neural-network assisted study of nitrogen atom dynamics on amorphous solid water – II. Diffusion. Mon. Not. R. Astron. Soc., (510)2:3063-3070, 2022. [PUMA: theoretische EXC2075 stuttgart from:danielborn chemie kaestner kästner pn6 theochem] URL
Thermally Averaged Magnetic Anisotropy Tensors via Machine Learning Based on Gaussian Moments. J. Chem. Theory Comput., (18):1-12, 2022. [PUMA: EXC2075 chemie from:danielborn kaestner koehn kästner köhn pn6 stuttgart theochem theoretische] URL
Neural-network assisted study of nitrogen atom dynamics on amorphous solid water – II. Diffusion. Mon. Not. R. Astron. Soc., (510)2:3063-3070, 2021. [PUMA: theoretische EXC2075 stuttgart from:danielborn chemie kaestner kästner pn6 theochem] URL
Geometry Optimization in Internal Coordinates Based on Gaussian Process Regression: Comparison of Two Approaches. J. Chem. Theory Comput., (17)9:5955-5967, 2021. [PUMA: EXC2075 chemie from:danielborn kaestner kästner pn3 stuttgart theochem theoretische] URL
Strategies for the construction of machine-learning potentials for accurate and efficient atomic-scale simulations. Mach. Learn.: Sci. Technol., (2):031001, 2021. [PUMA: EXC2075 chemie from:danielborn kaestner kästner pn6 stuttgart theochem theoretische] URL
Fast and Sample-Efficient Interatomic Neural Network Potentials for Molecules and Materials Based on Gaussian Moments. J. Chem. Theory Comput., (17)10:6658-6670, 2021. [PUMA: EXC2075 chemie from:danielborn kaestner kästner pn6 stuttgart theochem theoretische] URL
Highly Active Cooperative Lewis Acid—Ammonium Salt Catalyst for the Enantioselective Hydroboration of Ketones. Angew. Chem. Int. Ed., (60)10:5544-5553, 2021. [PUMA: EXC2075 chemie from:danielborn kaestner kästner pn3 stuttgart theochem theoretische] URL
Exploration of transferable and uniformly accurate neural network interatomic potentials using optimal experimental design. Mach. Learn.: Sci. Technol., (2):035009, 2021. [PUMA: EXC2075 chemie from:danielborn kaestner kästner pn6 stuttgart theochem theoretische] URL
Hydrogenation of small aromatic heterocycles at low temperatures. Mon. Not. R. Astron. Soc., (505)3:3157-3164, 2021. [PUMA: EXC2075 chemie from:danielborn kaestner kästner pn3 stuttgart theochem theoretische] URL
A sodium bis(perfluoropinacol) borate-based electrolyte for stable, high-performance room temperature sodium-sulfur batteries based on sulfurized poly(acrylonitrile). Electrochem. commun., (132):107137, 2021. [PUMA: EXC2075 chemie from:danielborn kaestner kästner pn3 stuttgart theochem theoretische] URL
Computational Study of the Hydrogenation Sequence of the Phosphorous Atom on Interstellar Dust Grains. Astrophys. J., (910):55, 2021. [PUMA: EXC2075 chemie from:danielborn kaestner kästner pn3 stuttgart theochem theoretische] URL
Binding energies and sticking coefficients of H₂ on crystalline and amorphous CO ice. Astron. Astrophys., (648):A84, 2021. [PUMA: EXC2075 chemie from:danielborn kaestner kästner pn3 stuttgart theochem theoretische] URL
Interlayer Interactions as Design Tool for Large-Pore COFs. J. Am. Chem. Soc., (143)38:15711-15722, 2021. [PUMA: EXC2075 chemie from:danielborn kaestner kästner pn3 stuttgart theochem theoretische] URL
Efficient training of ANN potentials by including atomic forces via Taylor expansion and application to water and a transition-metal oxide. Npj Comput. Mater., (6):54, 2020. [PUMA: EXC2075 chemie from:danielborn kaestner kästner pn3 stuttgart theochem theoretische] URL
Hessian Matrix Update Scheme for Transition State Search Based on Gaussian Process Regression. J. Chem. Theory Comput., (16):5083-5089, 2020. [PUMA: EXC2075 chemie from:danielborn kaestner kästner pn3 stuttgart theochem theoretische] URL