99 citations · 333 across the 13 of their papers we have counts for
13 papers
How to Train a Shallow Ensemble
Moritz Schäfer, Matthias Kellner, Johannes Kästner +1
Shallow ensembles provide a convenient strategy for uncertainty quantification in machine learning interatomic potentials, that is computationally efficient because the different e…
Atom Addition Formation of Thionylimide (HNSO) on Interstellar Dust Grains: Chemical routes requiring oxygen and nitrogen atom surface diffusion
Juan Carlos del Valle, Miguel Sanz-Novo, Johannes Kästner +4
We investigate the formation of the recently detected HNSO molecule using quantum chemical calculations on ices and astrochemical models in tandem. Our results indicate that HNSO i…
Enhanced Representation-Based Sampling for the Efficient Generation of Datasets for Machine-Learned Interatomic Potentials
Moritz René Schäfer, Johannes Kästner
In this work, we present Enhanced Representation-Based Sampling (ERBS), a novel enhanced sampling method designed to generate structurally diverse training datasets for machine-lea…
Adaptive Transition State Refinement with Learned Equilibrium Flows
Samir Darouich, Vinh Tong, Tanja Bien +2
Identifying transition states (TSs), the high-energy configurations that molecules pass through during chemical reactions, is essential for understanding and designing chemical pro…
Apax: A Flexible and Performant Framework For The Development of Machine-Learned Interatomic Potentials
Moritz René Schäfer, Nico Segreto, Fabian Zills +2
We introduce Atomistic learned potentials in JAX (apax), a flexible and efficient open source software package for training and inference of machine-learned interatomic potentials.…
Carbon Atom Reactivity with Amorphous Solid Water: HO Catalyzed Formation of HCO
Germán Molpeceres, Johannes Kästner, Gleb Fedoseev +4
We report new computational and experimental evidence of an efficient and astrochemically relevant formation route to formaldehyde (HCO). This simplest carbonylic compound is c…
Hydrogenation of small aromatic heterocycles at low temperatures
April M. Miksch, Annalena Riffelt, Ricardo Oliveira +2
The recent wave of detections of interstellar aromatic molecules has sparked interest in the chemical behavior of aromatic molecules under astrophysical conditions. In most cases,…
Instanton rate constant calculations using interpolated potential energy surfaces in non-redundant, rotationally and translationally invariant coordinates
Sean R. McConnell, Johannes Kästner
A trivial flaw in the utilization of artificial neural networks in interpolating chemical potential energy surfaces (PES) whose descriptors are Cartesian coordinates is their depen…
Isomers in Interstellar Environments (I): The Case of Z- and E-Cyanomethanimine
Christopher N. Shingledecker, Germán Molpeceres, Víctor Rivilla +2
In this work, we present the results of our investigation into the chemistry of Z- and E-cyanomethanimine (HNCHCN), both of which are possible precursors to the nucleobase adenine.…
Efficient Production of S in Interstellar Ices: The effects of cosmic ray-driven radiation chemistry and non-diffusive bulk reactions
Christopher N. Shingledecker, Thanja Lamberts, Jacob C. Laas +4
In this work, we reexamine sulfur chemistry occurring on and in the ice mantles of interstellar dust grains, and report the effects of two new modifications to standard astrochemic…
Alcohols on the rocks: solid-state formation in a H3CCCH + OH cocktail under dark cloud conditions
D. Qasim, G. Fedoseev, T. Lamberts +5
A number of recent experimental studies have shown that solid-state complex organic molecules (COMs) can form under conditions that are relevant to the CO freeze-out stage in dense…
The Case of HCO Isomers, Revisited: Solving the Mystery of the Missing Propadienone
Christopher N. Shingledecker, Sonia Álvarez-Barcia, Viktoria H. Korn +1
To date, two isomers of HCO have been detected, namely, propynal (HCCCHO) and cylclopropenone (c-HCO). A third, propadienone (CHCCO), has thus far eluded observ…
Tunneling Reaction Kinetics for the Hydrogen Abstraction Reaction H + HS -> H + HS in the Interstellar Medium
Thanja Lamberts, Johannes Kästner
The hydrogen abstraction reaction between H and HS, yielding HS and H as products, has been studied within the framework of interstellar surface chemistry. High-temperature…