1 citations · 1 across the 4 of their papers we have counts for
4 papers
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…
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…
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…
Quantum-Accurate Vibrational and Conformational Dynamics from Small Molecules to Proteins with Machine-Learned Force Fields
Sergio Suárez-Dou, Miguel Gallegos, Kyunghoon Han +3
Biomolecular thermodynamics and spectroscopy depend on relative conformer energies, local curvatures, and collective dipole fluctuations on the potential-energy surface. Convention…