3 papers
physics.chem-ph2026
Category Theoretic Framework for Chemistry I: a Tower of Chemistry
Kyunghoon Han
Many laws of chemistry are exact within a limited scope and acquire a separate caveat outside it, and the caveats are usually treated as unrelated. This work argues that they share…
physics.chem-ph2026
Symplectic and Thermodynamically Consistent Molecular Dynamics in the Frequency Domain
Kyunghoon Han, Alexandre Tkatchenko, Joshua T. Berryman
We introduce Fourier integrator molecular dynamics (FIMD), a method for propagating selected vibrational motion of Hamiltonian systems stably and reversibly in time while analyzing…
physics.chem-ph2026
Partial Information Decomposition of Electronic Observables Along a Reaction Coordinate
Kyunghoon Han, Miguel Gallegos
A reaction-coordinate--resolved information-theoretic analysis of chemical reactivity is developed using mutual information and partial information decomposition (PID). Along an in…