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- W2945496701 abstract "A well-defined notion of chemical compound space (CCS) is essential for gaining rigorous control of properties through variation of elemental composition and atomic configurations. Here, we review an atomistic first principles perspective on CCS. First, CCS is discussed in terms of variational nuclear charges in the context of conceptual density functional and molecular grand-canonical ensemble theory. Thereafter, we revisit the notion of compound pairs, related to each other via alchemical interpolations involving fractional nuclear chargens in the electronic Hamiltonian. We address Taylor expansions in CCS, property non-linearity, improved predictions using reference compound pairs, and the ounce-of-gold prize challenge to linearize CCS. Finally, we turn to machine learning of analytical structure property relationships in CCS. These relationships correspond to inferred, rather than derived through variational principle, solutions of the electronic Schrodinger equation." @default.
- W2945496701 created "2019-05-29" @default.
- W2945496701 creator A5009609481 @default.
- W2945496701 date "2012-09-23" @default.
- W2945496701 modified "2023-09-24" @default.
- W2945496701 title "First principles view on chemical compound space: Towards atomistic control of molecular properties" @default.
- W2945496701 hasPublicationYear "2012" @default.
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