2 papers
physics.chem-ph2023
Transferability of atomic energies from alchemical decomposition
Michael J. Sahre, Guido Falk von Rudorff, Philipp Marquetand +1
We study alchemical atomic energy partitioning as a method to estimate atomisation energies from atomic contributions which are defined in physically rigorous and general ways thro…
physics.chem-ph2022
From quantum alchemy to Hammett's equation: Covalent bonding from atomic energy partitioning
Michael J. Sahre, Guido Falk von Rudorff, O. Anatole von Lilienfeld
We present an intuitive and general analytical approximation estimating the energy of covalent single and double bonds between participating atoms in terms of their respective nucl…