6 papers
Quantum nuclear and band-dispersion effects recover near-UV absorption in short-hydrogen-bonded organic crystals
Jonas Hänseroth, Max GroÃmann, Malte Grunert +4
Near-UV optical absorption is increasingly reported in hydrogen-bonded organic and biomolecular materials lacking aromatic or extended pi-conjugated chromophores, yet its microscop…
Revealing Hydroxide Ion Transport Mechanisms in Commercial Anion-Exchange Membranes at Nano-Scale from Machine-learned Interatomic Potential Simulations
Jonas Hänseroth, Muhammad Nawaz Qaisrani, Mostafa Moradi +2
Hydroxide ion transport in anion-exchange membranes fundamentally limits the efficiency of alkaline water electrolysis for green hydrogen production, yet the atomic-scale transport…
Accurate coarse-graining of small organic molecules in melts and thin films using density-dependent potentials
Sayan Dutta, Maria C. Lesniewski, Muhammad Nawaz Qaisrani +3
Conjugated organic molecules play a central role in a wide range of optoelectronic devices, including organic light-emitting diodes, organic field-effect transistors, and organic s…
Bridging Atomistic and Mesoscale Lithium Transport via Machine-Learned Force Fields and Markov State Models
Muhammad Nawaz Qaisrani, Christoph Kirsch, Aaron Flötotto +4
Lithium diffusion in solid-state battery anodes occurs through thermally activated hops between metastable sites often separated by large energy barriers, making such events rare o…
Fine-Tuning Unifies Foundational Machine-learned Interatomic Potential Architectures at ab initio Accuracy
Jonas Hänseroth, Aaron Flötotto, Muhammad Nawaz Qaisrani +1
This work demonstrates that fine-tuning transforms foundational machine-learned interatomic potentials (MLIPs) to achieve consistent, near-ab initio accuracy across diverse archite…
Acid Base Chemistry of Short Hydrogen Bonds: A Tale of Schrödinger's Cat in Glutamine-Derived Crystals
Muhammad Nawaz Qaisrani, Nandha Kumar, Christian DreÃler +2
Short hydrogen bonds (SHBs), defined by donor-acceptor distances below 2.5 Angstrom, represent a distinct regime in acid-base chemistry where conventional models of hydrogen bondin…