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Quantum alchemy based bonding trends and their link to Hammett's equation and Pauling's electronegativity model
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 …
covalent single and double bonds between participating atoms in terms of their respective …
[HTML][HTML] Ab initio machine learning of phase space averages
Equilibrium structures determine material properties and biochemical functions. We here
propose to machine learn phase space averages, conventionally obtained by ab initio or …
propose to machine learn phase space averages, conventionally obtained by ab initio or …
Improved decision making with similarity based machine learning: Applications in chemistry
Despite the fundamental progress in autonomous molecular and materials discovery, data
scarcity throughout chemical compound space still severely hampers the use of modern …
scarcity throughout chemical compound space still severely hampers the use of modern …
Transferability of atomic energies from alchemical decomposition
We study alchemical atomic energy partitioning as a method to estimate atomization
energies from atomic contributions, which are defined in physically rigorous and general …
energies from atomic contributions, which are defined in physically rigorous and general …
From quantum alchemy to Hammett's equation: Covalent bonding from atomic energy partitioning
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 …
covalent single and double bonds between participating atoms in terms of their respective …