3 papers
physics.chem-ph2026
Viscosity as a Smoking Gun for Complex Formation in Solution: Fe and Mg Chlorides as Examples
Amrita Goswami, Samuel Blazquez, Lucía Fernández-Sedano +4
Electrolyte solutions at high concentration are indispensable and yet poorly understood. In particular, the extent of speciation -- the formation of complexes composed of multiple…
physics.chem-ph2026
ChemFit: A framework for automated high-dimensional model parameter optimization
Moritz Sallermann, Amrita Goswami, Rosana Collepardo-Guevara +4
The parameterization of simulation-based models is a central yet laborious task in computational chemistry and physics, often driven by human intuition and manual iteration. Automa…
physics.chem-ph2023
Evidence of sharp transitions between octahedral and capped trigonal prism states of the solvation shell of Fe(aq)
Amrita Goswami, Alejandro Peña-Torres, Elvar Ö. Jónsson +2
The structure of the solvation shell of aqueous Fe ion has been a subject of controversy due to discrepancies between experiments and different levels of theory. We address…